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{
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"energy_uncorrected": -584.93732439,
"band_gap": 3.5886,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.012000Z",
"spacegroup": 14
},
{
"id": "mp-1234529",
"created_at": "2022-09-04T14:47:33.829918Z",
"structure_string": "Mg1 Te4 Pb6 Br4 O12\n1.0\n0.000000 -5.843337 -0.000000\n-8.718721 2.921668 2.389858\n0.371681 -0.000000 -11.357899\nMg Te Pb Br O\n1 4 6 4 12\ndirect\n0.339775 -0.000000 0.500000 Mg\n0.600772 0.195315 0.051503 Te\n0.405456 0.804685 0.948497 Te\n0.849176 0.736634 0.419323 Te\n0.112541 0.263366 0.580677 Te\n0.260593 0.499110 0.207053 Pb\n0.761484 0.500890 0.792947 Pb\n0.031456 0.064515 0.199439 Pb\n0.966941 0.935485 0.800561 Pb\n0.692976 0.349976 0.399210 Pb\n0.343001 0.650024 0.600790 Pb\n0.814393 0.634743 0.105286 Br\n0.179651 0.365257 0.894714 Br\n0.490386 0.914985 0.289712 Br\n0.575402 0.085015 0.710288 Br\n0.860466 0.260102 0.184389 O\n0.397751 0.262581 0.179343 O\n0.135170 0.737419 0.820657 O\n0.600365 0.739898 0.815611 O\n0.718281 -0.000000 0.000000 O\n0.297135 -0.000000 0.000000 O\n0.814163 0.762735 0.591263 O\n0.051429 0.237265 0.408737 O\n0.011903 0.582796 0.390789 O\n0.527824 0.566255 0.387720 O\n0.961569 0.433745 0.612280 O\n0.429107 0.417204 0.609211 O\n",
"nsites": 27,
"nelements": 5,
"elements": [
"Mg",
"Te",
"Pb",
"Br",
"O"
],
"chemical_system": "Br-Mg-O-Pb-Te",
"density": 6.629699409248719,
"density_atomic": 0.04708312054835005,
"volume": 573.453919059453,
"volume_molar": 12.790445259072863,
"formula_full": "Mg1 Te4 Pb6 Br4 O12",
"formula_reduced": "MgTe4Pb6(BrO3)4",
"formula_anonymous": "AB4C4D6E12",
"energy": -140.91341090999998,
"energy_per_atom": -5.219015218888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.53341091,
"band_gap": 0.5894000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.068000Z",
"spacegroup": 5
},
{
"id": "mp-776593",
"created_at": "2022-09-04T14:47:30.795459Z",
"structure_string": "Lu4 Sc4 O12\n1.0\n5.379162 0.000000 0.000000\n0.000000 5.689607 0.000000\n0.000000 0.000000 7.942178\nLu Sc O\n4 4 12\ndirect\n0.018544 0.936423 0.250000 Lu\n0.481456 0.436423 0.250000 Lu\n0.518544 0.563577 0.750000 Lu\n0.981456 0.063577 0.750000 Lu\n0.000000 0.500000 0.000000 Sc\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.000000 Sc\n0.500000 0.000000 0.500000 Sc\n0.138515 0.435353 0.750000 O\n0.183697 0.186960 0.428221 O\n0.183697 0.186960 0.071779 O\n0.316303 0.686960 0.428221 O\n0.316303 0.686960 0.071779 O\n0.361485 0.935353 0.750000 O\n0.638515 0.064647 0.250000 O\n0.683697 0.313040 0.928221 O\n0.683697 0.313040 0.571779 O\n0.816303 0.813040 0.928221 O\n0.816303 0.813040 0.571779 O\n0.861485 0.564647 0.250000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Lu",
"Sc",
"O"
],
"chemical_system": "Lu-O-Sc",
"density": 7.321153565980165,
"density_atomic": 0.0822798490683047,
"volume": 243.07288147061354,
"volume_molar": 7.319095535774153,
"formula_full": "Lu4 Sc4 O12",
"formula_reduced": "LuScO3",
"formula_anonymous": "ABC3",
"energy": -182.44813348,
"energy_per_atom": -9.122406674,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.20413348,
"band_gap": 4.5878,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.061000Z",
"spacegroup": 62
}
]
}