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{
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{
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{
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"structure_string": "Sr2 Ca1 Ti6 N2 O11\n1.0\n0.001677 3.874822 0.011877\n-7.171912 1.933083 0.409011\n-1.879401 -0.050599 9.945279\nSr Ca Ti N O\n2 1 6 2 11\ndirect\n0.502809 0.934587 0.822721 Sr\n0.487022 0.012602 0.474065 Sr\n0.446891 0.051578 0.139307 Ca\n0.117260 0.713091 0.059805 Ti\n0.145024 0.665559 0.392071 Ti\n0.200944 0.550923 0.724557 Ti\n0.750116 0.453548 0.237849 Ti\n0.800213 0.353518 0.576881 Ti\n0.836333 0.276314 0.927050 Ti\n0.209994 0.533405 0.243753 N\n0.818421 0.315933 0.098763 N\n0.013444 0.917358 0.297847 O\n0.094965 0.772545 0.591682 O\n0.136090 0.674443 0.884809 O\n0.605078 0.738506 0.088568 O\n0.658461 0.637301 0.422011 O\n0.730721 0.490781 0.746829 O\n0.273418 0.406169 0.560517 O\n0.341140 0.266950 0.885101 O\n0.853314 0.256390 0.405348 O\n0.910668 0.114724 0.683666 O\n0.975000 0.998787 0.991495 O\n",
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{
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{
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],
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"density": 6.374649832046304,
"density_atomic": 0.06498743657205316,
"volume": 200.03866417452213,
"volume_molar": 9.266623023856473,
"formula_full": "Ba2 Sb3 O8",
"formula_reduced": "Ba2Sb3O8",
"formula_anonymous": "A2B3C8",
"energy": -85.05151611,
"energy_per_atom": -6.542424316153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.55551611,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002068,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.825000Z",
"spacegroup": 123
},
{
"id": "mp-1227081",
"created_at": "2022-09-04T14:46:23.437602Z",
"structure_string": "Ca1 Th1 V2 O8\n1.0\n-3.680449 3.680449 3.248222\n3.680449 -3.680449 3.248222\n3.680449 3.680449 -3.248222\nCa Th V O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.750000 0.500000 Th\n0.750000 0.250000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.925547 0.604403 0.678856 O\n0.481776 0.667118 0.814658 O\n0.852460 0.667118 0.185342 O\n0.925547 0.246691 0.321144 O\n0.332882 0.147540 0.814658 O\n0.753309 0.074453 0.678856 O\n0.395597 0.074453 0.321144 O\n0.332882 0.518224 0.185342 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Ca",
"Th",
"V",
"O"
],
"chemical_system": "Ca-O-Th-V",
"density": 4.73631464328157,
"density_atomic": 0.06818266043603205,
"volume": 175.99782588797953,
"volume_molar": 8.832364007928206,
"formula_full": "Ca1 Th1 V2 O8",
"formula_reduced": "CaThV2O8",
"formula_anonymous": "ABC2D8",
"energy": -105.1695329,
"energy_per_atom": -8.764127741666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.27353290000002,
"band_gap": 3.0505,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.11e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.008000Z",
"spacegroup": 119
}
]
}