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{
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{
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{
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{
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{
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"updated_at": "2021-11-28T01:39:28.384000Z",
"spacegroup": 71
},
{
"id": "mp-1257812",
"created_at": "2022-09-04T14:48:26.781431Z",
"structure_string": "Y4 Ti13 Si2 Sb2 O28\n1.0\n5.443776 0.266325 1.246441\n2.049590 8.797599 0.338128\n-0.349651 -0.031042 12.671008\nY Ti Si Sb O\n4 13 2 2 28\ndirect\n0.015520 0.677341 0.423589 Y\n0.557746 0.303805 0.412079 Y\n0.986110 0.320166 0.577925 Y\n0.443923 0.693686 0.589244 Y\n0.873682 0.621349 0.739132 Ti\n0.623492 0.364065 0.124593 Ti\n0.425359 0.375522 0.727587 Ti\n0.128373 0.377304 0.262304 Ti\n0.381138 0.633245 0.876428 Ti\n0.278817 0.995865 0.416836 Ti\n0.182574 0.705561 0.161699 Ti\n0.998521 0.003601 0.996352 Ti\n0.512763 0.998948 0.177224 Ti\n0.820562 0.290902 0.839966 Ti\n0.576154 0.620623 0.273595 Ti\n0.480115 0.998099 0.824236 Ti\n0.720969 0.001744 0.583147 Ti\n0.212342 0.312669 0.986690 Si\n0.792101 0.686428 0.015262 Si\n0.924478 0.970050 0.278073 Sb\n0.073272 0.027040 0.721987 Sb\n0.777280 0.370391 0.246928 O\n0.119705 0.412669 0.410101 O\n0.905367 0.371150 0.985896 O\n0.280274 0.127717 0.960293 O\n0.881952 0.584623 0.591423 O\n0.226961 0.626557 0.754439 O\n0.877900 0.142048 0.488811 O\n0.122074 0.855817 0.512397 O\n0.726049 0.870850 0.043258 O\n0.208248 0.931426 0.132589 O\n0.276005 0.348585 0.102587 O\n0.950684 0.609967 0.252115 O\n0.633106 0.856532 0.492903 O\n0.719885 0.143684 0.101754 O\n0.590457 0.614474 0.105332 O\n0.099315 0.626867 0.016096 O\n0.278321 0.852563 0.900797 O\n0.788284 0.064316 0.867118 O\n0.368614 0.140304 0.507768 O\n0.305380 0.159689 0.287485 O\n0.695142 0.838076 0.712779 O\n0.413272 0.383764 0.895932 O\n0.512265 0.146751 0.705171 O\n0.541126 0.413484 0.584669 O\n0.727932 0.651772 0.899161 O\n0.486033 0.849494 0.295474 O\n0.050974 0.387613 0.749336 O\n0.460365 0.583554 0.416817 O\n",
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"nelements": 5,
"elements": [
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"Sb",
"O"
],
"chemical_system": "O-Sb-Si-Ti-Y",
"density": 4.746308081340394,
"density_atomic": 0.08116535227493805,
"volume": 603.7058748173516,
"volume_molar": 7.419595419977615,
"formula_full": "Y4 Ti13 Si2 Sb2 O28",
"formula_reduced": "Y4Ti13Si2(SbO14)2",
"formula_anonymous": "A2B2C4D13E28",
"energy": -434.0648773,
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"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -414.4448773,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:39:22.887000Z",
"spacegroup": 1
},
{
"id": "mp-757805",
"created_at": "2022-09-04T14:48:23.641374Z",
"structure_string": "Li2 V2 P8 O24\n1.0\n8.754209 0.000000 0.000000\n0.000000 7.018316 0.000000\n0.000000 0.550641 7.383877\nLi V P O\n2 2 8 24\ndirect\n0.364715 0.653131 0.667907 Li\n0.864715 0.346869 0.332093 Li\n0.928486 0.772475 0.227745 V\n0.428486 0.227525 0.772255 V\n0.372375 0.015218 0.414501 P\n0.575014 0.917973 0.092931 P\n0.733732 0.609448 0.594322 P\n0.376254 0.571296 0.075315 P\n0.876254 0.428704 0.924685 P\n0.233732 0.390552 0.405678 P\n0.075014 0.082027 0.907069 P\n0.872375 0.984782 0.585499 P\n0.962092 0.980392 0.774140 O\n0.545708 0.015394 0.908372 O\n0.976845 0.893404 0.451907 O\n0.734848 0.922296 0.166001 O\n0.736810 0.833110 0.635339 O\n0.310551 0.822989 0.466858 O\n0.531964 0.695360 0.093377 O\n0.245995 0.692139 0.014906 O\n0.784272 0.593504 0.398977 O\n0.870747 0.522305 0.718644 O\n0.915116 0.592645 0.039346 O\n0.581186 0.531668 0.651491 O\n0.081186 0.468332 0.348509 O\n0.415116 0.407355 0.960654 O\n0.370747 0.477695 0.281356 O\n0.284272 0.406496 0.601023 O\n0.745995 0.307861 0.985094 O\n0.031964 0.304640 0.906623 O\n0.810551 0.177011 0.533142 O\n0.236810 0.166890 0.364661 O\n0.234848 0.077704 0.833999 O\n0.476845 0.106596 0.548093 O\n0.045708 0.984606 0.091628 O\n0.462092 0.019608 0.225860 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.73621144480476,
"density_atomic": 0.07935388939889082,
"volume": 453.66396370362656,
"volume_molar": 7.588967353229918,
"formula_full": "Li2 V2 P8 O24",
"formula_reduced": "LiV(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -277.13914234,
"energy_per_atom": -7.698309509444444,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.25114234,
"band_gap": 3.2134,
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"is_magnetic": true,
"total_magnetization": 4.0002976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:12.105000Z",
"spacegroup": 4
}
]
}