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{
"id": "mp-1211231",
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"structure_string": "Na12 Be12 B12 P24 O100\n1.0\n12.565053 -0.000000 -0.000000\n-0.000000 12.565053 0.000000\n-0.000000 -0.000000 12.565053\nNa Be B P O\n12 12 12 24 100\ndirect\n0.375272 0.375272 0.375272 Na\n0.124728 0.624728 0.875272 Na\n0.624728 0.875272 0.124728 Na\n0.875272 0.124728 0.624728 Na\n0.659368 0.659368 0.659368 Na\n0.840632 0.340632 0.159368 Na\n0.340632 0.159368 0.840632 Na\n0.159368 0.840632 0.340632 Na\n0.091416 0.091416 0.091416 Na\n0.408584 0.908584 0.591416 Na\n0.908584 0.591416 0.408584 Na\n0.591416 0.408584 0.908584 Na\n0.185138 0.565046 0.374478 Be\n0.314862 0.434954 0.874478 Be\n0.814862 0.065046 0.125522 Be\n0.374478 0.185138 0.565046 Be\n0.685138 0.934954 0.625522 Be\n0.874478 0.314862 0.434954 Be\n0.125522 0.814862 0.065046 Be\n0.625522 0.685138 0.934954 Be\n0.565046 0.374478 0.185138 Be\n0.065046 0.125522 0.814862 Be\n0.934954 0.625522 0.685138 Be\n0.434954 0.874478 0.314862 Be\n0.124943 0.136614 0.386209 B\n0.375057 0.863386 0.886209 B\n0.875057 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"elements": [
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"density_atomic": 0.08065420378809912,
"volume": 1983.7775650276606,
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"formula_full": "Na12 Be12 B12 P24 O100",
"formula_reduced": "Na3Be3B3P6O25",
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"updated_at": "2021-11-28T01:37:29.648000Z",
"spacegroup": 213
},
{
"id": "mp-684024",
"created_at": "2022-09-04T14:45:59.001514Z",
"structure_string": "Li64 Si32 N64\n1.0\n9.955027 0.000000 0.000000\n0.000000 9.967009 0.000000\n0.000000 0.000000 15.084372\nLi Si N\n64 32 64\ndirect\n0.399150 0.847816 0.622468 Li\n0.291715 0.027703 0.875457 Li\n0.638066 0.704321 0.121340 Li\n0.957552 0.619240 0.873575 Li\n0.396860 0.938769 0.478652 Li\n0.671579 0.162132 0.227801 Li\n0.208285 0.972297 0.375457 Li\n0.808667 0.394075 0.284243 Li\n0.363980 0.422089 0.537423 Li\n0.708285 0.972297 0.124543 Li\n0.636020 0.577911 0.462577 Li\n0.138066 0.704321 0.378660 Li\n0.138066 0.795679 0.878660 Li\n0.708285 0.527703 0.624543 Li\n0.603140 0.438769 0.021348 Li\n0.828421 0.662132 0.227801 Li\n0.328421 0.662132 0.272199 Li\n0.863980 0.422089 0.962577 Li\n0.042448 0.380760 0.126425 Li\n0.691333 0.894075 0.284243 Li\n0.136020 0.922089 0.537423 Li\n0.828421 0.837868 0.727801 Li\n0.171579 0.162132 0.272199 Li\n0.603140 0.061231 0.521348 Li\n0.808667 0.105925 0.784243 Li\n0.191333 0.605925 0.715757 Li\n0.638066 0.795679 0.621340 Li\n0.899150 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"nsites": 160,
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"elements": [
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"chemical_system": "Li-N-Si",
"density": 2.4845290124560155,
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"volume": 1496.6992009606593,
"volume_molar": 5.633333289727886,
"formula_full": "Li64 Si32 N64",
"formula_reduced": "Li2SiN2",
"formula_anonymous": "AB2C2",
"energy": -1008.7987751,
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"updated_at": "2021-11-28T01:37:13.015000Z",
"spacegroup": 61
},
{
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{
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"formula_full": "Sr4 Ca28 Mn32 O96",
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"updated_at": "2021-11-28T01:36:46.448000Z",
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},
{
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{
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"nsites": 160,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "Bi-O",
"density": 8.749139011971126,
"density_atomic": 0.05653774975599299,
"volume": 2829.967600241112,
"volume_molar": 10.651539521807116,
"formula_full": "Bi64 O96",
"formula_reduced": "Bi2O3",
"formula_anonymous": "A2B3",
"energy": -980.65810723,
"energy_per_atom": -6.1291131701875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -914.70610723,
"band_gap": 1.6863,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048456,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.823000Z",
"spacegroup": 1
}
]
}