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{
"id": "mp-1204768",
"created_at": "2022-09-04T14:45:09.620491Z",
"structure_string": "Li8 B48 H132 N28\n1.0\n8.699660 0.000000 -1.331811\n0.000000 15.399191 0.000000\n0.041098 0.000000 16.565425\nLi B H N\n8 48 132 28\ndirect\n0.686707 0.999387 0.814514 Li\n0.186707 0.500613 0.314514 Li\n0.313293 0.000613 0.185486 Li\n0.813293 0.499387 0.685486 Li\n0.672933 0.648921 0.057337 Li\n0.172933 0.851079 0.557337 Li\n0.327067 0.351079 0.942663 Li\n0.827067 0.148921 0.442663 Li\n0.152823 0.743503 0.824567 B\n0.652823 0.756497 0.324567 B\n0.847177 0.256497 0.175433 B\n0.347177 0.243503 0.675433 B\n0.328967 0.685549 0.848358 B\n0.828967 0.814451 0.348358 B\n0.671033 0.314451 0.151642 B\n0.171033 0.185549 0.651642 B\n0.329620 0.800967 0.845164 B\n0.829620 0.699033 0.345164 B\n0.670380 0.199033 0.154836 B\n0.170380 0.300967 0.654836 B\n0.165677 0.839135 0.885775 B\n0.665677 0.660865 0.385775 B\n0.834323 0.160865 0.114225 B\n0.334323 0.339135 0.614225 B\n0.063408 0.746954 0.914147 B\n0.563408 0.753046 0.414147 B\n0.936592 0.253046 0.085853 B\n0.436592 0.246954 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N\n0.215009 0.615315 0.248214 N\n0.284991 0.115315 0.251786 N\n0.784991 0.384685 0.751786 N\n0.775204 0.113613 0.768724 N\n0.275204 0.386387 0.268724 N\n0.224796 0.886387 0.231276 N\n0.724796 0.613613 0.731276 N\n0.465635 0.043788 0.828472 N\n0.965635 0.456212 0.328472 N\n0.534365 0.956212 0.171528 N\n0.034365 0.543788 0.671528 N\n0.812611 0.750377 0.103982 N\n0.312611 0.749623 0.603982 N\n0.187389 0.249623 0.896018 N\n0.687389 0.250377 0.396018 N\n0.780090 0.572933 0.980006 N\n0.280090 0.927067 0.480006 N\n0.219910 0.427067 0.019994 N\n0.719910 0.072933 0.519994 N\n0.611636 0.574133 0.150943 N\n0.111636 0.925867 0.650943 N\n0.388364 0.425867 0.849057 N\n0.888364 0.074133 0.349057 N\n",
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"nelements": 4,
"elements": [
"Li",
"B",
"H",
"N"
],
"chemical_system": "B-H-Li-N",
"density": 0.8225311491921048,
"density_atomic": 0.09729400208905281,
"volume": 2220.0751882145423,
"volume_molar": 6.18963207463494,
"formula_full": "Li8 B48 H132 N28",
"formula_reduced": "Li2B12H33N7",
"formula_anonymous": "A2B7C12D33",
"energy": -1105.54788319,
"energy_per_atom": -5.118277236990741,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1095.43988319,
"band_gap": 4.5949,
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"is_magnetic": false,
"total_magnetization": 6e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.350000Z",
"spacegroup": 14
},
{
"id": "mp-1195594",
"created_at": "2022-09-04T14:42:26.064798Z",
"structure_string": "Ba64 Sn32 S120\n1.0\n0.000000 8.669573 0.000000\n0.000000 0.000000 25.747455\n29.130995 0.000000 0.000000\nBa Sn S\n64 32 120\ndirect\n0.066602 0.728266 0.479747 Ba\n0.933398 0.228266 0.520253 Ba\n0.066602 0.228266 0.020253 Ba\n0.933398 0.728266 0.979747 Ba\n0.945664 0.999455 0.130741 Ba\n0.054336 0.499455 0.869259 Ba\n0.945664 0.499455 0.369259 Ba\n0.054336 0.999455 0.630741 Ba\n0.793782 0.818603 0.118168 Ba\n0.206218 0.318603 0.881832 Ba\n0.793782 0.318603 0.381832 Ba\n0.206218 0.818603 0.618168 Ba\n0.554040 0.898260 0.480854 Ba\n0.445960 0.398260 0.519146 Ba\n0.554040 0.398260 0.019146 Ba\n0.445960 0.898260 0.980854 Ba\n0.084765 0.549730 0.225916 Ba\n0.915235 0.049730 0.774084 Ba\n0.084765 0.049730 0.274084 Ba\n0.915235 0.549730 0.725916 Ba\n0.949713 0.717713 0.252926 Ba\n0.050287 0.217713 0.747074 Ba\n0.949713 0.217713 0.247074 Ba\n0.050287 0.717713 0.752926 Ba\n0.422802 0.632225 0.125114 Ba\n0.577198 0.132225 0.874886 Ba\n0.422802 0.132225 0.374886 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"elements": [
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"chemical_system": "Ba-S-Sn",
"density": 4.197041947808569,
"density_atomic": 0.0332174597073196,
"volume": 6502.60441054749,
"volume_molar": 18.1294440124601,
"formula_full": "Ba64 Sn32 S120",
"formula_reduced": "Ba8Sn4S15",
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{
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"updated_at": "2021-11-28T01:36:36.960000Z",
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},
{
"id": "mp-1205213",
"created_at": "2022-09-04T14:47:39.371248Z",
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"nsites": 216,
"nelements": 2,
"elements": [
"Si",
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],
"chemical_system": "O-Si",
"density": 1.7872991578818958,
"density_atomic": 0.0537413289963293,
"volume": 4019.2530410767004,
"volume_molar": 11.205790538621274,
"formula_full": "Si72 O144",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1793.3448158800002,
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"updated_at": "2021-11-28T01:38:17.073000Z",
"spacegroup": 47
}
]
}