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{
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{
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{
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"structure_string": "Te8 C8 F24\n1.0\n11.794863 0.000000 0.000000\n0.000000 7.034608 0.000000\n0.000000 1.967223 10.261461\nTe C F\n8 8 24\ndirect\n0.096919 0.994050 0.800246 Te\n0.596919 0.005950 0.699754 Te\n0.903081 0.005950 0.199754 Te\n0.403081 0.994050 0.300246 Te\n0.143624 0.747716 0.024138 Te\n0.643624 0.252284 0.475862 Te\n0.856376 0.252284 0.975862 Te\n0.356376 0.747716 0.524138 Te\n0.222787 0.576221 0.445497 C\n0.967308 0.809863 0.728692 C\n0.467308 0.190137 0.771308 C\n0.032692 0.190137 0.271308 C\n0.532692 0.809863 0.228692 C\n0.277213 0.576221 0.945497 C\n0.777213 0.423779 0.554503 C\n0.722787 0.423779 0.054503 C\n0.877257 0.771073 0.811269 F\n0.572968 0.904258 0.111580 F\n0.072968 0.095742 0.388420 F\n0.427032 0.095742 0.888420 F\n0.263157 0.477068 0.354589 F\n0.763157 0.522932 0.145411 F\n0.736843 0.522932 0.645411 F\n0.236843 0.477068 0.854589 F\n0.180925 0.443364 0.546538 F\n0.680925 0.556636 0.953462 F\n0.819075 0.556636 0.453462 F\n0.319075 0.443364 0.046538 F\n0.134008 0.684859 0.389358 F\n0.634008 0.315141 0.110642 F\n0.865992 0.315141 0.610642 F\n0.365992 0.684859 0.889358 F\n0.927032 0.904258 0.611580 F\n0.622743 0.771073 0.311269 F\n0.122743 0.228927 0.188731 F\n0.377257 0.228927 0.688731 F\n0.490303 0.636981 0.211175 F\n0.990303 0.363019 0.288825 F\n0.509697 0.363019 0.788825 F\n0.009697 0.636981 0.711175 F\n",
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{
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"created_at": "2022-09-04T14:40:42.394260Z",
"structure_string": "La1 Bi2 O4\n1.0\n9.361869 -2.015368 0.000000\n9.361869 2.015368 0.000000\n8.928013 0.000000 3.463654\nLa Bi O\n1 2 4\ndirect\n0.000000 0.000000 0.000000 La\n0.222731 0.222731 0.222731 Bi\n0.777269 0.777269 0.777269 Bi\n0.299961 0.299961 0.299961 O\n0.095698 0.095698 0.095698 O\n0.700039 0.700039 0.700039 O\n0.904302 0.904302 0.904302 O\n",
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{
"id": "mp-1188095",
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{
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"structure_string": "Y3 B6 Os8\n1.0\n0.000000 4.789644 8.841268\n2.762587 0.000000 8.841268\n2.762587 4.789644 0.000000\nY B Os\n3 6 8\ndirect\n0.000000 0.000000 0.000000 Y\n0.179707 0.179707 0.820293 Y\n0.820293 0.820293 0.179707 Y\n0.823949 0.526470 0.473530 B\n0.176051 0.473530 0.526470 B\n0.473530 0.176051 0.823949 B\n0.681979 0.318021 0.681979 B\n0.526470 0.823949 0.176051 B\n0.318021 0.681979 0.318021 B\n0.420253 0.420253 0.579747 Os\n0.590270 0.590270 0.909730 Os\n0.090270 0.090270 0.409730 Os\n0.909730 0.909730 0.590270 Os\n0.579747 0.579747 0.420253 Os\n0.250000 0.250000 0.250000 Os\n0.409730 0.409730 0.090270 Os\n0.750000 0.750000 0.750000 Os\n",
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{
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"formula_full": "Li10 Cl6 O2",
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{
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{
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"structure_string": "Ca2 Lu4 Ge8 O24\n1.0\n7.064428 -7.081784 0.000000\n7.064428 7.081784 0.000000\n0.000000 0.000000 5.051833\nCa Lu Ge O\n2 4 8 24\ndirect\n0.500000 0.000000 0.500000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.500000 Lu\n0.250000 0.250000 0.500000 Lu\n0.750000 0.750000 0.500000 Lu\n0.981628 0.249370 0.997808 Ge\n0.018372 0.750630 0.002192 Ge\n0.481628 0.749370 0.002192 Ge\n0.518372 0.250630 0.997808 Ge\n0.250630 0.518372 0.002192 Ge\n0.749370 0.481628 0.997808 Ge\n0.750630 0.018372 0.997808 Ge\n0.249370 0.981628 0.002192 Ge\n0.323034 0.073977 0.252247 O\n0.670299 0.558222 0.265094 O\n0.829701 0.941778 0.265094 O\n0.176966 0.426023 0.252247 O\n0.676966 0.926023 0.747753 O\n0.329701 0.441778 0.734906 O\n0.170299 0.058222 0.734906 O\n0.823034 0.573977 0.747753 O\n0.426023 0.176966 0.747753 O\n0.941778 0.829701 0.734906 O\n0.558222 0.670299 0.734906 O\n0.073977 0.323034 0.747753 O\n0.573977 0.823034 0.252247 O\n0.058222 0.170299 0.265094 O\n0.441778 0.329701 0.265094 O\n0.926023 0.676966 0.252247 O\n0.869875 0.369875 0.150526 O\n0.121914 0.878086 0.170965 O\n0.378086 0.621914 0.170965 O\n0.630125 0.130125 0.150526 O\n0.130125 0.630125 0.849474 O\n0.878086 0.121914 0.829035 O\n0.621914 0.378086 0.829035 O\n0.369875 0.869875 0.849474 O\n",
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{
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"structure_string": "Sr12 La8 B16 O48\n1.0\n7.441399 0.000000 0.000000\n0.000000 8.947301 0.000000\n0.000000 0.000000 16.835698\nSr La B O\n12 8 16 48\ndirect\n0.681599 0.348497 0.924581 Sr\n0.318401 0.651503 0.424581 Sr\n0.818401 0.848497 0.424581 Sr\n0.181599 0.151503 0.924581 Sr\n0.966037 0.325495 0.719098 Sr\n0.033963 0.674505 0.219098 Sr\n0.533963 0.825495 0.219098 Sr\n0.466037 0.174505 0.719098 Sr\n0.691447 0.352524 0.172957 Sr\n0.308553 0.647476 0.672957 Sr\n0.808553 0.852524 0.672957 Sr\n0.191447 0.147476 0.172957 Sr\n0.967930 0.331153 0.380027 La\n0.032070 0.668847 0.880027 La\n0.532070 0.831153 0.880027 La\n0.467930 0.168847 0.380027 La\n0.682912 0.466612 0.552296 La\n0.317088 0.533388 0.052296 La\n0.817088 0.966612 0.052296 La\n0.182912 0.033388 0.552296 La\n0.983998 0.370890 0.047224 B\n0.016002 0.629110 0.547224 B\n0.516002 0.870890 0.547224 B\n0.483998 0.129110 0.047224 B\n0.277992 0.356387 0.549438 B\n0.722008 0.643613 0.049438 B\n0.222008 0.856387 0.049438 B\n0.777992 0.143613 0.549438 B\n0.336513 0.439847 0.258398 B\n0.663487 0.560153 0.758398 B\n0.163487 0.939847 0.758398 B\n0.836513 0.060153 0.258398 B\n0.328191 0.450668 0.842419 B\n0.671809 0.549332 0.342419 B\n0.171809 0.950668 0.342419 B\n0.828191 0.049332 0.842419 B\n0.382633 0.259341 0.044646 O\n0.617367 0.740659 0.544646 O\n0.117367 0.759341 0.544646 O\n0.882633 0.240659 0.044646 O\n0.045613 0.427416 0.119206 O\n0.954387 0.572584 0.619206 O\n0.454387 0.927416 0.619206 O\n0.545613 0.072584 0.119206 O\n0.037453 0.442347 0.976683 O\n0.962547 0.557653 0.476683 O\n0.462547 0.942347 0.476683 O\n0.537453 0.057653 0.976683 O\n0.235164 0.281962 0.618561 O\n0.764836 0.718038 0.118561 O\n0.264836 0.781962 0.118561 O\n0.735164 0.218038 0.618561 O\n0.247199 0.281542 0.477959 O\n0.752801 0.718458 0.977959 O\n0.252801 0.781542 0.977959 O\n0.747199 0.218458 0.477959 O\n0.638906 0.506212 0.049497 O\n0.361094 0.493788 0.549497 O\n0.861094 0.006212 0.549497 O\n0.138906 0.993788 0.049497 O\n0.207270 0.474544 0.315307 O\n0.792730 0.525456 0.815307 O\n0.292730 0.974544 0.815307 O\n0.707270 0.025456 0.315307 O\n0.412395 0.296774 0.258126 O\n0.587605 0.703226 0.758126 O\n0.087605 0.796774 0.758126 O\n0.912395 0.203226 0.258126 O\n0.612741 0.460323 0.700110 O\n0.387259 0.539677 0.200110 O\n0.887259 0.960323 0.200110 O\n0.112741 0.039677 0.700110 O\n0.806479 0.510922 0.288904 O\n0.193521 0.489078 0.788904 O\n0.693521 0.010922 0.788904 O\n0.306479 0.989078 0.288904 O\n0.398534 0.308403 0.845408 O\n0.601466 0.691597 0.345408 O\n0.101466 0.808403 0.345408 O\n0.898534 0.191597 0.845408 O\n0.618162 0.440127 0.397155 O\n0.381838 0.559873 0.897155 O\n0.881838 0.940127 0.897155 O\n0.118162 0.059873 0.397155 O\n",
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"elements": [
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],
"chemical_system": "B-La-O-Sr",
"density": 4.59770822178901,
"density_atomic": 0.07493790021819004,
"volume": 1120.928125226683,
"volume_molar": 8.036174942807133,
"formula_full": "Sr12 La8 B16 O48",
"formula_reduced": "Sr3La2(BO3)4",
"formula_anonymous": "A2B3C4D12",
"energy": -687.50677447,
"energy_per_atom": -8.18460445797619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -654.53077447,
"band_gap": 4.0983,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000989,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.976000Z",
"spacegroup": 33
},
{
"id": "mp-989639",
"created_at": "2022-09-04T14:40:34.615319Z",
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"elements": [
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],
"chemical_system": "Cs-F-In-K",
"density": 4.197146320732656,
"density_atomic": 0.047358012651763114,
"volume": 211.1575093645258,
"volume_molar": 12.716202439241924,
"formula_full": "Cs2 K1 In1 F6",
"formula_reduced": "Cs2KInF6",
"formula_anonymous": "ABC2D6",
"energy": -47.27900217,
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"total_magnetization": 1.39e-05,
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"updated_at": "2021-11-28T01:34:58.810000Z",
"spacegroup": 225
}
]
}