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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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"created_at": "2022-09-04T14:47:24.763264Z",
"structure_string": "Al8 H24 O24\n1.0\n5.024261 0.000000 0.000000\n-0.010032 8.860707 0.000000\n-0.008704 -0.166899 9.708147\nAl H O\n8 24 24\ndirect\n0.980297 0.671485 0.497711 Al\n0.533455 0.161455 0.999470 Al\n0.039964 0.339224 0.501099 Al\n0.474254 0.828824 0.000086 Al\n0.487789 0.842801 0.496673 Al\n0.026854 0.333545 0.997102 Al\n0.536347 0.169473 0.501126 Al\n0.977849 0.659108 0.999503 Al\n0.374707 0.592588 0.374168 H\n0.134442 0.082860 0.877815 H\n0.614127 0.403205 0.629767 H\n0.900204 0.892434 0.129918 H\n0.841032 0.191011 0.297240 H\n0.671037 0.680781 0.795979 H\n0.054422 0.921449 0.604401 H\n0.461729 0.412300 0.103093 H\n0.176670 0.027602 0.392851 H\n0.339109 0.517151 0.891940 H\n0.611542 0.999732 0.703020 H\n0.906750 0.494642 0.202656 H\n0.691576 0.462521 0.381657 H\n0.819604 0.951072 0.881548 H\n0.129375 0.515731 0.702603 H\n0.389449 0.007259 0.204880 H\n0.781724 0.795144 0.293877 H\n0.725808 0.295799 0.794164 H\n0.227610 0.205003 0.707418 H\n0.283675 0.704048 0.205177 H\n0.341903 0.314738 0.293110 H\n0.169264 0.809102 0.791882 H\n0.516510 0.605294 0.606425 H\n0.999437 0.099641 0.112333 H\n0.293652 0.691934 0.385280 O\n0.219269 0.181390 0.887596 O\n0.726773 0.315474 0.615665 O\n0.788198 0.804617 0.114076 O\n0.855029 0.183719 0.398575 O\n0.657549 0.671578 0.897166 O\n0.161244 0.828512 0.602913 O\n0.353292 0.319821 0.104268 O\n0.370292 0.010891 0.388198 O\n0.145166 0.500752 0.887115 O\n0.646190 0.999216 0.602931 O\n0.869785 0.490331 0.102754 O\n0.878344 0.494435 0.390422 O\n0.633799 0.984208 0.890781 O\n0.158691 0.518466 0.601361 O\n0.358463 0.007635 0.103500 O\n0.798025 0.813513 0.394260 O\n0.715553 0.303420 0.895749 O\n0.225658 0.201412 0.605440 O\n0.289750 0.690887 0.103821 O\n0.361208 0.331789 0.394024 O\n0.151363 0.821707 0.893194 O\n0.655510 0.684110 0.608006 O\n0.859031 0.177232 0.109608 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Al",
"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 2.397599221561956,
"density_atomic": 0.12957198599284878,
"volume": 432.19218699859016,
"volume_molar": 4.647718188353129,
"formula_full": "Al8 H24 O24",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy": -344.24239459,
"energy_per_atom": -6.147185617678572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.75439459,
"band_gap": 5.081799999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008345,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.299000Z",
"spacegroup": 1
},
{
"id": "mp-977298",
"created_at": "2022-09-04T14:42:49.375836Z",
"structure_string": "Li4 Be4 H12\n1.0\n4.003861 4.349390 0.000000\n-4.003861 4.349390 0.000000\n0.000000 1.540926 4.432048\nLi Be H\n4 4 12\ndirect\n0.099335 0.900665 0.250000 Li\n0.290955 0.709045 0.750000 Li\n0.709045 0.290955 0.250000 Li\n0.900665 0.099335 0.750000 Li\n0.627132 0.801795 0.260807 Be\n0.801795 0.627132 0.760807 Be\n0.198205 0.372868 0.239193 Be\n0.372868 0.198205 0.739193 Be\n0.791852 0.979958 0.160732 H\n0.394355 0.883670 0.341597 H\n0.979958 0.791852 0.660732 H\n0.631886 0.656084 0.041321 H\n0.656084 0.631886 0.541321 H\n0.116330 0.605645 0.158403 H\n0.883670 0.394355 0.841597 H\n0.343916 0.368114 0.458679 H\n0.368114 0.343916 0.958679 H\n0.020042 0.208148 0.339268 H\n0.605645 0.116330 0.658403 H\n0.208148 0.020042 0.839268 H\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Be",
"H"
],
"chemical_system": "Be-H-Li",
"density": 0.8165727778904707,
"density_atomic": 0.12956514972544184,
"volume": 154.36249672370604,
"volume_molar": 4.647963416675983,
"formula_full": "Li4 Be4 H12",
"formula_reduced": "LiBeH3",
"formula_anonymous": "ABC3",
"energy": -69.57825335999999,
"energy_per_atom": -3.4789126679999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.43025336,
"band_gap": 4.1609,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001522,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.681000Z",
"spacegroup": 15
}
]
}