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{
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"nsites": 176,
"nelements": 5,
"elements": [
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"Te",
"O",
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],
"chemical_system": "Cs-F-O-Sb-Te",
"density": 3.5036166701961844,
"density_atomic": 0.055056358820016894,
"volume": 3196.724298011722,
"volume_molar": 10.93813846223794,
"formula_full": "Cs4 Sb4 Te24 O24 F120",
"formula_reduced": "CsSbTe6(OF5)6",
"formula_anonymous": "ABC6D6E30",
"energy": -846.39798609,
"energy_per_atom": -4.809079466420455,
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"energy_uncorrected": -774.4699860900001,
"band_gap": 2.9182,
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"total_magnetization": 0.0045612,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.707000Z",
"spacegroup": 86
},
{
"id": "mp-1204093",
"created_at": "2022-09-04T14:44:22.911751Z",
"structure_string": "In8 H96 C32 Se16 Cl24\n1.0\n11.665059 0.000000 0.000000\n0.000000 11.760950 0.000000\n0.000000 0.000000 18.303568\nIn H C Se Cl\n8 96 32 16 24\ndirect\n0.421953 0.571919 0.416761 In\n0.921953 0.928081 0.583239 In\n0.578047 0.071919 0.083239 In\n0.078047 0.428081 0.916761 In\n0.578047 0.428081 0.583239 In\n0.078047 0.071919 0.416761 In\n0.421953 0.928081 0.916761 In\n0.921953 0.571919 0.083239 In\n0.090402 0.497631 0.386353 H\n0.590402 0.002369 0.613647 H\n0.909598 0.997631 0.113647 H\n0.409598 0.502369 0.886353 H\n0.909598 0.502369 0.613647 H\n0.409598 0.997631 0.386353 H\n0.090402 0.002369 0.886353 H\n0.590402 0.497631 0.113647 H\n0.132217 0.644806 0.399157 H\n0.632217 0.855194 0.600843 H\n0.867783 0.144806 0.100843 H\n0.367783 0.355194 0.899157 H\n0.867783 0.355194 0.600843 H\n0.367783 0.144806 0.399157 H\n0.132217 0.855194 0.899157 H\n0.632217 0.644806 0.100843 H\n0.022279 0.583073 0.455491 H\n0.522279 0.916927 0.544509 H\n0.977721 0.083073 0.044509 H\n0.477721 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0.772927 H\n0.164735 0.170111 0.227073 H\n0.335265 0.829889 0.727073 H\n0.835265 0.670111 0.272927 H\n0.473683 0.602184 0.231425 H\n0.973683 0.897816 0.768575 H\n0.526317 0.102184 0.268575 H\n0.026317 0.397816 0.731425 H\n0.526317 0.397816 0.768575 H\n0.026317 0.102184 0.231425 H\n0.473683 0.897816 0.731425 H\n0.973683 0.602184 0.268575 H\n0.368158 0.557941 0.163952 H\n0.868158 0.942059 0.836048 H\n0.631842 0.057941 0.336048 H\n0.131842 0.442059 0.663952 H\n0.631842 0.442059 0.836048 H\n0.131842 0.057941 0.163952 H\n0.368158 0.942059 0.663952 H\n0.868158 0.557941 0.336048 H\n0.408584 0.285964 0.305429 H\n0.908584 0.214036 0.694571 H\n0.591416 0.785964 0.194571 H\n0.091416 0.714036 0.805429 H\n0.591416 0.714036 0.694571 H\n0.091416 0.785964 0.305429 H\n0.408584 0.214036 0.805429 H\n0.908584 0.285964 0.194571 H\n0.516545 0.387560 0.278518 H\n0.016545 0.112440 0.721482 H\n0.483455 0.887560 0.221482 H\n0.983455 0.612440 0.778518 H\n0.483455 0.612440 0.721482 H\n0.983455 0.887560 0.278518 H\n0.516545 0.112440 0.778518 H\n0.016545 0.387560 0.221482 H\n0.418639 0.328845 0.211653 H\n0.918639 0.171155 0.788347 H\n0.581361 0.828845 0.288347 H\n0.081361 0.671155 0.711653 H\n0.581361 0.671155 0.788347 H\n0.081361 0.828845 0.211653 H\n0.418639 0.171155 0.711653 H\n0.918639 0.328845 0.288347 H\n0.429780 0.356035 0.268292 C\n0.929780 0.143965 0.731708 C\n0.570220 0.856035 0.231708 C\n0.070220 0.643965 0.768292 C\n0.570220 0.643965 0.731708 C\n0.070220 0.856035 0.268292 C\n0.429780 0.143965 0.768292 C\n0.929780 0.356035 0.231708 C\n0.101871 0.566857 0.425774 C\n0.601871 0.933143 0.574226 C\n0.898129 0.066857 0.074226 C\n0.398129 0.433143 0.925774 C\n0.898129 0.433143 0.574226 C\n0.398129 0.066857 0.425774 C\n0.101871 0.933143 0.925774 C\n0.601871 0.566857 0.074226 C\n0.209658 0.652325 0.560189 C\n0.709658 0.847675 0.439811 C\n0.790342 0.152325 0.939811 C\n0.290342 0.347675 0.060189 C\n0.790342 0.347675 0.439811 C\n0.290342 0.152325 0.560189 C\n0.209658 0.847675 0.060189 C\n0.709658 0.652325 0.939811 C\n0.382852 0.590527 0.219116 C\n0.882852 0.909473 0.780884 C\n0.617148 0.090527 0.280884 C\n0.117148 0.409473 0.719116 C\n0.617148 0.409473 0.780884 C\n0.117148 0.090527 0.219116 C\n0.382852 0.909473 0.719116 C\n0.882852 0.590527 0.280884 C\n0.218258 0.516831 0.496975 Se\n0.718258 0.983169 0.503025 Se\n0.781742 0.016831 0.003025 Se\n0.281742 0.483169 0.996975 Se\n0.781742 0.483169 0.503025 Se\n0.281742 0.016831 0.496975 Se\n0.218258 0.983169 0.996975 Se\n0.718258 0.516831 0.003025 Se\n0.319769 0.478801 0.288346 Se\n0.819769 0.021199 0.711654 Se\n0.680231 0.978801 0.211654 Se\n0.180231 0.521199 0.788346 Se\n0.680231 0.521199 0.711654 Se\n0.180231 0.978801 0.288346 Se\n0.319769 0.021199 0.788346 Se\n0.819769 0.478801 0.211654 Se\n0.343588 0.763491 0.386185 Cl\n0.843588 0.736509 0.613815 Cl\n0.656412 0.263491 0.113815 Cl\n0.156412 0.236509 0.886185 Cl\n0.656412 0.236509 0.613815 Cl\n0.156412 0.263491 0.386185 Cl\n0.343588 0.736509 0.886185 Cl\n0.843588 0.763491 0.113815 Cl\n0.607672 0.590016 0.352993 Cl\n0.107672 0.909984 0.647007 Cl\n0.392328 0.090016 0.147007 Cl\n0.892328 0.409984 0.852993 Cl\n0.392328 0.409984 0.647007 Cl\n0.892328 0.090016 0.352993 Cl\n0.607672 0.909984 0.852993 Cl\n0.107672 0.590016 0.147007 Cl\n0.487669 0.363751 0.459792 Cl\n0.987669 0.136249 0.540208 Cl\n0.512331 0.863751 0.040208 Cl\n0.012331 0.636249 0.959792 Cl\n0.512331 0.636249 0.540208 Cl\n0.012331 0.863751 0.459792 Cl\n0.487669 0.136249 0.959792 Cl\n0.987669 0.363751 0.040208 Cl\n",
"nsites": 176,
"nelements": 5,
"elements": [
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"H",
"C",
"Se",
"Cl"
],
"chemical_system": "C-Cl-H-In-Se",
"density": 2.3236515478848476,
"density_atomic": 0.07008862941333949,
"volume": 2511.1063160054196,
"volume_molar": 8.59217937403959,
"formula_full": "In8 H96 C32 Se16 Cl24",
"formula_reduced": "InH12C4Se2Cl3",
"formula_anonymous": "AB2C3D4E12",
"energy": -820.4126779400001,
"energy_per_atom": -4.661435670113637,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -798.12467794,
"band_gap": 2.9414,
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"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.517000Z",
"spacegroup": 61
},
{
"id": "mp-1205203",
"created_at": "2022-09-04T14:44:26.146210Z",
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{
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},
{
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},
{
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{
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"elements": [
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"chemical_system": "O-Rb-Ta",
"density": 6.443350969341133,
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"updated_at": "2021-11-28T01:37:24.198000Z",
"spacegroup": 62
},
{
"id": "mp-1214425",
"created_at": "2022-09-04T14:40:06.741739Z",
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"elements": [
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],
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"volume": 2430.3624385627586,
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"formula_full": "C96 Br8 F72",
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"updated_at": "2021-11-28T01:34:49.376000Z",
"spacegroup": 61
}
]
}