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{
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"created_at": "2022-09-04T14:40:52.629953Z",
"structure_string": "Mg12 Si12 Bi8 O48\n1.0\n-6.240635 6.240635 6.240635\n6.240635 -6.240635 6.240635\n6.240635 6.240635 -6.240635\nMg Si Bi O\n12 12 8 48\ndirect\n0.250000 0.375000 0.125000 Mg\n0.750000 0.125000 0.375000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.250000 0.875000 0.625000 Mg\n0.125000 0.250000 0.375000 Mg\n0.625000 0.250000 0.875000 Mg\n0.750000 0.625000 0.875000 Mg\n0.875000 0.750000 0.625000 Mg\n0.875000 0.625000 0.250000 Mg\n0.625000 0.875000 0.750000 Mg\n0.375000 0.750000 0.125000 Mg\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.500000 0.000000 0.000000 Bi\n0.500000 0.500000 0.000000 Bi\n0.000000 0.500000 0.500000 Bi\n0.000000 0.000000 0.500000 Bi\n0.500000 0.500000 0.500000 Bi\n0.000000 0.500000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.000000 0.000000 0.000000 Bi\n0.601661 0.892796 0.367530 O\n0.367530 0.601661 0.892796 O\n0.265870 0.291136 0.898339 O\n0.474734 0.607204 0.208864 O\n0.291136 0.892796 0.025266 O\n0.132470 0.025266 0.234130 O\n0.367530 0.265870 0.474734 O\n0.892796 0.367530 0.601661 O\n0.208864 0.234130 0.601661 O\n0.474734 0.367530 0.265870 O\n0.892796 0.025266 0.291136 O\n0.607204 0.898339 0.132470 O\n0.898339 0.132470 0.607204 O\n0.265870 0.474734 0.367530 O\n0.601661 0.208864 0.234130 O\n0.234130 0.601661 0.208864 O\n0.025266 0.291136 0.892796 O\n0.898339 0.265870 0.291136 O\n0.025266 0.234130 0.132470 O\n0.791136 0.765870 0.398339 O\n0.208864 0.474734 0.607204 O\n0.607204 0.208864 0.474734 O\n0.234130 0.132470 0.025266 O\n0.132470 0.607204 0.898339 O\n0.398339 0.107204 0.632470 O\n0.632470 0.398339 0.107204 O\n0.734130 0.708864 0.101661 O\n0.525266 0.392796 0.791136 O\n0.708864 0.107204 0.974734 O\n0.867530 0.974734 0.765870 O\n0.632470 0.734130 0.525266 O\n0.107204 0.632470 0.398339 O\n0.867530 0.392796 0.101661 O\n0.765870 0.867530 0.974734 O\n0.392796 0.791136 0.525266 O\n0.708864 0.101661 0.734130 O\n0.791136 0.525266 0.392796 O\n0.974734 0.765870 0.867530 O\n0.101661 0.734130 0.708864 O\n0.974734 0.708864 0.107204 O\n0.765870 0.398339 0.791136 O\n0.398339 0.791136 0.765870 O\n0.734130 0.525266 0.632470 O\n0.101661 0.867530 0.392796 O\n0.392796 0.101661 0.867530 O\n0.107204 0.974734 0.708864 O\n0.525266 0.632470 0.734130 O\n0.291136 0.898339 0.265870 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mg",
"Si",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O-Si",
"density": 5.241178405318091,
"density_atomic": 0.08228935310813168,
"volume": 972.1792307065123,
"volume_molar": 7.3182502140789145,
"formula_full": "Mg12 Si12 Bi8 O48",
"formula_reduced": "Mg3Si3(BiO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -562.20965818,
"energy_per_atom": -7.02762072725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -529.23365818,
"band_gap": 3.465300000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.045000Z",
"spacegroup": 230
}
]
}