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{
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"elements": [
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"density": 6.224954382433,
"density_atomic": 0.05416650046438586,
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"energy": -1688.90665174,
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"updated_at": "2021-11-28T01:36:20.773000Z",
"spacegroup": 60
},
{
"id": "mp-1197527",
"created_at": "2022-09-04T14:40:03.610546Z",
"structure_string": "Na12 Th40 Be4 F180\n1.0\n11.951332 -0.000000 0.000000\n-0.000000 11.951332 0.000000\n-0.000000 0.000000 23.668266\nNa Th Be F\n12 40 4 180\ndirect\n0.750000 0.750000 0.553719 Na\n0.750000 0.750000 0.053719 Na\n0.250000 0.250000 0.446281 Na\n0.250000 0.250000 0.946281 Na\n0.585037 0.585037 0.301291 Na\n0.585037 0.914963 0.801291 Na\n0.914963 0.585037 0.801291 Na\n0.914963 0.914963 0.301291 Na\n0.414963 0.414963 0.698709 Na\n0.414963 0.085037 0.198709 Na\n0.085037 0.414963 0.198709 Na\n0.085037 0.085037 0.698709 Na\n0.015662 0.757931 0.951945 Th\n0.015662 0.742069 0.451945 Th\n0.484338 0.757931 0.451945 Th\n0.484338 0.742069 0.951945 Th\n0.757931 0.015662 0.951945 Th\n0.742069 0.015662 0.451945 Th\n0.757931 0.484338 0.451945 Th\n0.742069 0.484338 0.951945 Th\n0.984338 0.242069 0.048055 Th\n0.984338 0.257931 0.548055 Th\n0.515662 0.242069 0.548055 Th\n0.515662 0.257931 0.048055 Th\n0.242069 0.984338 0.048055 Th\n0.257931 0.984338 0.548055 Th\n0.242069 0.515662 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},
{
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"nelements": 8,
"elements": [
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],
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"updated_at": "2021-11-28T01:36:37.918000Z",
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},
{
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"elements": [
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"density": 1.195627477019691,
"density_atomic": 0.08374856278293026,
"volume": 3391.1029701620773,
"volume_molar": 7.190739231679617,
"formula_full": "Cr12 P8 H160 C64 O40",
"formula_reduced": "Cr3P2H40(C8O5)2",
"formula_anonymous": "A2B3C10D16E40",
"energy": -1623.86674379,
"energy_per_atom": -5.717840647147888,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1572.39874379,
"band_gap": 1.9923,
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"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.366000Z",
"spacegroup": 14
},
{
"id": "mp-16552",
"created_at": "2022-09-04T14:47:57.644721Z",
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"elements": [
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O\n0.413295 0.575562 0.644476 O\n0.913295 0.924438 0.355524 O\n0.086705 0.424438 0.144476 O\n0.855524 0.586705 0.075562 O\n0.644476 0.413295 0.575562 O\n0.355524 0.913295 0.924438 O\n0.144476 0.086705 0.424438 O\n0.075562 0.855524 0.586705 O\n0.575562 0.644476 0.413295 O\n0.924438 0.355524 0.913295 O\n0.424438 0.144476 0.086705 O\n0.413295 0.924438 0.144476 O\n0.586705 0.424438 0.355524 O\n0.086705 0.075562 0.644476 O\n0.913295 0.575562 0.855524 O\n0.144476 0.413295 0.924438 O\n0.355524 0.586705 0.424438 O\n0.644476 0.086705 0.075562 O\n0.855524 0.913295 0.575562 O\n0.924438 0.144476 0.413295 O\n0.424438 0.355524 0.586705 O\n0.075562 0.644476 0.086705 O\n0.575562 0.855524 0.913295 O\n0.599271 0.224701 0.795980 O\n0.400729 0.724701 0.704020 O\n0.900729 0.775299 0.295980 O\n0.099271 0.275299 0.204020 O\n0.795980 0.599271 0.224701 O\n0.704020 0.400729 0.724701 O\n0.295980 0.900729 0.775299 O\n0.204020 0.099271 0.275299 O\n0.224701 0.795980 0.599271 O\n0.724701 0.704020 0.400729 O\n0.775299 0.295980 0.900729 O\n0.275299 0.204020 0.099271 O\n0.400729 0.775299 0.204020 O\n0.599271 0.275299 0.295980 O\n0.099271 0.224701 0.704020 O\n0.900729 0.724701 0.795980 O\n0.204020 0.400729 0.775299 O\n0.295980 0.599271 0.275299 O\n0.704020 0.099271 0.224701 O\n0.795980 0.900729 0.724701 O\n0.775299 0.204020 0.400729 O\n0.275299 0.295980 0.599271 O\n0.224701 0.704020 0.099271 O\n0.724701 0.795980 0.900729 O\n",
"nsites": 240,
"nelements": 3,
"elements": [
"K",
"P",
"O"
],
"chemical_system": "K-O-P",
"density": 2.2631930601033488,
"density_atomic": 0.0577167652075994,
"volume": 4158.237197402738,
"volume_molar": 10.433954048427998,
"formula_full": "K48 P48 O144",
"formula_reduced": "KPO3",
"formula_anonymous": "ABC3",
"energy": -1668.9414864900002,
"energy_per_atom": -6.953922860375001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1570.01348649,
"band_gap": 5.056,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.021659,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.862000Z",
"spacegroup": 205
}
]
}