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{
"id": "mp-1245211",
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{
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{
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{
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{
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{
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{
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{
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -717.62789614,
"band_gap": 5.483700000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1570271,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.252000Z",
"spacegroup": 29
},
{
"id": "mp-684638",
"created_at": "2022-09-04T14:43:22.943863Z",
"structure_string": "Al16 S24\n1.0\n-3.548509 3.548509 15.041868\n3.548509 -3.548509 15.041868\n3.548509 3.548509 -15.041868\nAl S\n16 24\ndirect\n0.170371 0.170371 0.000000 Al\n0.829629 0.829629 0.000000 Al\n0.521458 0.293030 0.228428 Al\n0.920371 0.420371 0.500000 Al\n0.043030 0.771458 0.728428 Al\n0.228542 0.956970 0.271572 Al\n0.579629 0.079629 0.500000 Al\n0.706970 0.478542 0.771572 Al\n0.043030 0.314602 0.271572 Al\n0.375000 0.625000 0.750000 Al\n0.875000 0.625000 0.250000 Al\n0.375000 0.125000 0.750000 Al\n0.706970 0.935398 0.228428 Al\n0.064602 0.293030 0.771572 Al\n0.375000 0.625000 0.250000 Al\n0.685398 0.956970 0.728428 Al\n0.616884 0.374510 0.242374 S\n0.961978 0.732429 0.770451 S\n0.617865 0.875490 0.742374 S\n0.267571 0.038022 0.229549 S\n0.961978 0.191527 0.229549 S\n0.625490 0.383116 0.757626 S\n0.124510 0.382135 0.257626 S\n0.465962 0.703280 0.762682 S\n0.284038 0.546720 0.737318 S\n0.940597 0.703280 0.237318 S\n0.124510 0.866884 0.742374 S\n0.625490 0.867865 0.242374 S\n0.296720 0.059403 0.762682 S\n0.788022 0.058473 0.270451 S\n0.132135 0.374510 0.757626 S\n0.482429 0.211978 0.270451 S\n0.941527 0.211978 0.729549 S\n0.788022 0.517571 0.729549 S\n0.296720 0.534038 0.237318 S\n0.453280 0.715962 0.262682 S\n0.133116 0.875490 0.257626 S\n0.808473 0.038022 0.770451 S\n0.453280 0.190597 0.737318 S\n0.809403 0.546720 0.262682 S\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Al",
"S"
],
"chemical_system": "Al-S",
"density": 2.632898979888516,
"density_atomic": 0.052796654581923626,
"volume": 757.6237607618247,
"volume_molar": 11.40629232607068,
"formula_full": "Al16 S24",
"formula_reduced": "Al2S3",
"formula_anonymous": "A2B3",
"energy": -213.32753458,
"energy_per_atom": -5.3331883645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -201.25553458,
"band_gap": 1.8371000000000004,
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"is_magnetic": false,
"total_magnetization": 0.0011311,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.006000Z",
"spacegroup": 141
}
]
}