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{
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"structure_string": "Si8 Sn8 H164 C64 O12\n1.0\n-8.563472 -9.323385 2.901643\n-8.563472 9.323385 2.901643\n0.121057 -0.000000 -18.822322\nSi Sn H C O\n8 8 164 64 12\ndirect\n0.611702 0.145386 0.808312 Si\n0.854614 0.388298 0.691688 Si\n0.388298 0.854614 0.191688 Si\n0.145386 0.611702 0.308312 Si\n0.720927 0.342760 0.088779 Si\n0.657240 0.279073 0.411221 Si\n0.279073 0.657240 0.911221 Si\n0.342760 0.720927 0.588779 Si\n0.535479 0.115908 0.974156 Sn\n0.884092 0.464521 0.525844 Sn\n0.464521 0.884092 0.025844 Sn\n0.115908 0.535479 0.474156 Sn\n0.301846 0.144013 0.999693 Sn\n0.855987 0.698154 0.500307 Sn\n0.698154 0.855987 0.000307 Sn\n0.144013 0.301846 0.499693 Sn\n0.179277 0.029615 0.043384 H\n0.970385 0.820723 0.456616 H\n0.820723 0.970385 0.956616 H\n0.029615 0.179277 0.543384 H\n0.456977 0.051699 0.827347 H\n0.948301 0.543023 0.672653 H\n0.543023 0.948301 0.172653 H\n0.051699 0.456977 0.327347 H\n0.572479 0.986632 0.853403 H\n0.013368 0.427521 0.646597 H\n0.427521 0.013368 0.146597 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"nsites": 256,
"nelements": 5,
"elements": [
"Si",
"Sn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Si-Sn",
"density": 1.2736867209656175,
"density_atomic": 0.08536124637453377,
"volume": 2999.019003035243,
"volume_molar": 7.054888507106679,
"formula_full": "Si8 Sn8 H164 C64 O12",
"formula_reduced": "Si2Sn2H41C16O3",
"formula_anonymous": "A2B2C3D16E41",
"energy": -1348.31596862,
"energy_per_atom": -5.266859252421875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1340.07196862,
"band_gap": 1.0935,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9999998,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.455000Z",
"spacegroup": 15
},
{
"id": "mp-1197819",
"created_at": "2022-09-04T14:40:25.702082Z",
"structure_string": "Be12 H168 N52 Cl12 O12\n1.0\n11.954696 0.000000 0.000000\n0.000000 10.967124 0.000000\n-8.041008 0.000000 19.642562\nBe H N Cl O\n12 168 52 12 12\ndirect\n0.897461 0.996696 0.103730 Be\n0.897461 0.503304 0.603730 Be\n0.102539 0.003304 0.896270 Be\n0.102539 0.496696 0.396270 Be\n0.902940 0.787421 0.023984 Be\n0.902940 0.712579 0.523984 Be\n0.097060 0.212579 0.976016 Be\n0.097060 0.287421 0.476016 Be\n0.750186 0.990400 0.962671 Be\n0.750186 0.509600 0.462671 Be\n0.249814 0.009600 0.037329 Be\n0.249814 0.490400 0.537329 Be\n0.083172 0.072067 0.191813 H\n0.083172 0.427933 0.691813 H\n0.916828 0.927933 0.808187 H\n0.916828 0.572067 0.308187 H\n0.993086 0.184996 0.149705 H\n0.993086 0.315004 0.649705 H\n0.006914 0.815004 0.850295 H\n0.006914 0.684996 0.350295 H\n0.064482 0.103760 0.112573 H\n0.064482 0.396240 0.612573 H\n0.935518 0.896240 0.887427 H\n0.935518 0.603760 0.387427 H\n0.767915 0.053636 0.162955 H\n0.767915 0.446364 0.662955 H\n0.232085 0.946364 0.837045 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},
{
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"nsites": 256,
"nelements": 6,
"elements": [
"Mo",
"P",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-Mo-N-P",
"density": 1.1284694628796577,
"density_atomic": 0.07105389686152207,
"volume": 3602.898803691541,
"volume_molar": 8.475454585885183,
"formula_full": "Mo4 P16 H152 C52 N16 Cl16",
"formula_reduced": "MoP4H38C13(NCl)4",
"formula_anonymous": "AB4C4D4E13F38",
"energy": -1361.3843855500002,
"energy_per_atom": -5.317907756054688,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1351.56038555,
"band_gap": 2.5373,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025951,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.492000Z",
"spacegroup": 14
},
{
"id": "mp-1197634",
"created_at": "2022-09-04T14:45:23.576574Z",
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"elements": [
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"formula_full": "Al8 P16 H128 C16 N24 O64",
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"updated_at": "2021-11-28T01:37:01.161000Z",
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},
{
"id": "mp-1195518",
"created_at": "2022-09-04T14:45:24.063766Z",
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"elements": [
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"density": 3.5112683597303413,
"density_atomic": 0.07257798681036122,
"volume": 3527.2403004081875,
"volume_molar": 8.297475618516716,
"formula_full": "Na48 Tm16 Si48 O144",
"formula_reduced": "Na3Tm(SiO3)3",
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"updated_at": "2021-11-28T01:37:08.582000Z",
"spacegroup": 19
},
{
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"nelements": 4,
"elements": [
"Na",
"Y",
"Si",
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],
"chemical_system": "Na-O-Si-Y",
"density": 2.856808429546861,
"density_atomic": 0.07128902381007206,
"volume": 3591.0156475425197,
"volume_molar": 8.447500664399845,
"formula_full": "Na48 Y16 Si48 O144",
"formula_reduced": "Na3Y(SiO3)3",
"formula_anonymous": "AB3C3D9",
"energy": -1935.06790365,
"energy_per_atom": -7.558858998632813,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1836.13990365,
"band_gap": 4.2352,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0051957,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.238000Z",
"spacegroup": 19
},
{
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{
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},
{
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"created_at": "2022-09-04T14:46:59.423611Z",
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"nsites": 252,
"nelements": 2,
"elements": [
"Zn",
"Ru"
],
"chemical_system": "Ru-Zn",
"density": 7.733105527542855,
"density_atomic": 0.06605331252466642,
"volume": 3815.100111836104,
"volume_molar": 9.117091224987604,
"formula_full": "Zn216 Ru36",
"formula_reduced": "Zn6Ru",
"formula_anonymous": "AB6",
"energy": -642.24384941,
"energy_per_atom": -2.5485867040079366,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -642.24384941,
"band_gap": 0.0111000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0319146,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.523000Z",
"spacegroup": 213
},
{
"id": "mp-1202468",
"created_at": "2022-09-04T14:42:23.678909Z",
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"density_atomic": 0.08605122660809972,
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"formula_full": "U4 P8 H144 C48 Br8 N24 O16",
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"updated_at": "2021-11-28T01:35:46.591000Z",
"spacegroup": 92
},
{
"id": "mp-1198351",
"created_at": "2022-09-04T14:43:39.002155Z",
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"elements": [
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"chemical_system": "La-Mo-O",
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"formula_full": "La24 Mo48 O180",
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"energy": -2159.7580705,
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"updated_at": "2021-11-28T01:36:23.358000Z",
"spacegroup": 14
}
]
}