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{
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{
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{
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{
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{
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"structure_string": "W4 O12\n1.0\n3.884952 0.000000 0.000000\n0.000000 7.688686 0.000000\n0.000000 0.000000 7.749755\nW O\n4 12\ndirect\n0.970361 0.750000 0.016308 W\n0.029639 0.750000 0.516308 W\n0.970361 0.250000 0.483692 W\n0.029639 0.250000 0.983692 W\n0.998394 0.250000 0.244044 O\n0.506488 0.250000 0.993453 O\n0.000000 0.500000 0.000000 O\n0.001606 0.250000 0.744044 O\n0.506488 0.750000 0.506547 O\n0.000000 0.000000 0.000000 O\n0.001606 0.750000 0.755956 O\n0.493512 0.750000 0.006547 O\n0.998394 0.750000 0.255956 O\n0.000000 0.500000 0.500000 O\n0.493512 0.250000 0.493453 O\n0.000000 0.000000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:48:01.030017Z",
"structure_string": "K8 Be4 H16 S8 O40\n1.0\n11.729690 0.000000 0.000000\n0.000000 7.385229 0.000000\n0.000000 1.055354 11.166569\nK Be H S O\n8 4 16 8 40\ndirect\n0.760135 0.980450 0.909106 K\n0.260135 0.519550 0.090894 K\n0.239865 0.019550 0.090894 K\n0.739865 0.480450 0.909106 K\n0.903997 0.316909 0.607845 K\n0.403997 0.183091 0.392155 K\n0.096003 0.683091 0.392155 K\n0.596003 0.816909 0.607845 K\n0.917633 0.088640 0.236730 Be\n0.417633 0.411360 0.763270 Be\n0.082367 0.911360 0.763270 Be\n0.582367 0.588640 0.236730 Be\n0.520205 0.799727 0.091363 H\n0.020205 0.700273 0.908637 H\n0.479795 0.200273 0.908637 H\n0.979795 0.299727 0.091363 H\n0.588722 0.903874 0.190022 H\n0.088722 0.596126 0.809978 H\n0.411278 0.096126 0.809978 H\n0.911278 0.403874 0.190022 H\n0.768463 0.607791 0.298506 H\n0.268463 0.892209 0.701494 H\n0.814018 0.026216 0.411210 H\n0.731537 0.107791 0.298506 H\n0.685982 0.526216 0.411210 H\n0.185982 0.973784 0.588790 H\n0.314018 0.473784 0.588790 H\n0.231537 0.392209 0.701494 H\n0.946525 0.749793 0.127728 S\n0.446525 0.750207 0.872272 S\n0.053475 0.250207 0.872272 S\n0.553475 0.249793 0.127728 S\n0.884873 0.823367 0.634988 S\n0.384873 0.676633 0.365012 S\n0.115127 0.176633 0.365012 S\n0.615127 0.323367 0.634988 S\n0.399415 0.878852 0.772751 O\n0.571793 0.747648 0.864931 O\n0.928207 0.247648 0.864931 O\n0.428207 0.252352 0.135069 O\n0.907773 0.696473 0.009681 O\n0.407773 0.803527 0.990319 O\n0.092227 0.303527 0.990319 O\n0.592227 0.196473 0.009681 O\n0.899415 0.621148 0.227249 O\n0.071793 0.752352 0.135069 O\n0.100585 0.378852 0.772751 O\n0.600585 0.121148 0.227249 O\n0.897559 0.937342 0.139664 O\n0.397559 0.562658 0.860336 O\n0.102441 0.062658 0.860336 O\n0.602441 0.437342 0.139664 O\n0.950816 0.685882 0.578320 O\n0.450816 0.814118 0.421680 O\n0.049184 0.314118 0.421680 O\n0.549184 0.185882 0.578320 O\n0.811968 0.741565 0.733397 O\n0.311968 0.758435 0.266603 O\n0.188032 0.258435 0.266603 O\n0.688032 0.241565 0.733397 O\n0.813536 0.938059 0.547828 O\n0.313536 0.561941 0.452172 O\n0.186464 0.061941 0.452172 O\n0.686464 0.438059 0.547828 O\n0.967584 0.956483 0.687779 O\n0.467584 0.543517 0.312221 O\n0.032416 0.043517 0.312221 O\n0.532416 0.456483 0.687779 O\n0.810937 0.095941 0.329499 O\n0.310937 0.404059 0.670501 O\n0.189063 0.904059 0.670501 O\n0.689063 0.595941 0.329499 O\n0.918183 0.285585 0.153345 O\n0.581817 0.785585 0.153345 O\n0.081817 0.714415 0.846655 O\n0.418183 0.214415 0.846655 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
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"Be",
"H",
"S",
"O"
],
"chemical_system": "Be-H-K-O-S",
"density": 2.1654676290259647,
"density_atomic": 0.07856757297615408,
"volume": 967.3201948476459,
"volume_molar": 7.6649189123199335,
"formula_full": "K8 Be4 H16 S8 O40",
"formula_reduced": "K2BeH4(SO5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -460.78343474,
"energy_per_atom": -6.062939930789474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -433.30343474,
"band_gap": 5.276,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.180000Z",
"spacegroup": 14
},
{
"id": "mp-1205755",
"created_at": "2022-09-04T14:48:01.048461Z",
"structure_string": "Tb3 Sn3 Ir3\n1.0\n3.744509 -6.485679 0.000000\n3.744509 6.485679 0.000000\n0.000000 0.000000 3.982197\nTb Sn Ir\n3 3 3\ndirect\n0.592578 0.000000 0.000000 Tb\n0.000000 0.592578 0.000000 Tb\n0.407422 0.407422 0.000000 Tb\n0.257247 0.000000 0.500000 Sn\n0.000000 0.257247 0.500000 Sn\n0.742753 0.742753 0.500000 Sn\n0.333333 0.666667 0.500000 Ir\n0.666667 0.333333 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"Sn",
"Ir"
],
"chemical_system": "Ir-Sn-Tb",
"density": 12.101207008128483,
"density_atomic": 0.046530684795361106,
"volume": 193.42075105022434,
"volume_molar": 12.942299874770764,
"formula_full": "Tb3 Sn3 Ir3",
"formula_reduced": "TbSnIr",
"formula_anonymous": "ABC",
"energy": -60.03803922,
"energy_per_atom": -6.670893246666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -60.03803922,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004588,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.324000Z",
"spacegroup": 189
}
]
}