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"volume": 298.2666271917973,
"volume_molar": 12.830025806853191,
"formula_full": "Tl4 Mo2 O8",
"formula_reduced": "Tl2MoO4",
"formula_anonymous": "AB2C4",
"energy": -93.86222495,
"energy_per_atom": -6.704444639285714,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -81.96222495,
"band_gap": 3.2827,
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"updated_at": "2021-11-28T01:36:56.690000Z",
"spacegroup": 164
},
{
"id": "mp-695202",
"created_at": "2022-09-04T14:45:15.200179Z",
"structure_string": "Mg4 Al9 Cu1 Si9 O36\n1.0\n9.479709 0.000000 0.000000\n0.000000 9.832207 0.000000\n0.000000 4.884387 8.592596\nMg Al Cu Si O\n4 9 1 9 36\ndirect\n0.748383 0.662044 0.675641 Mg\n0.252672 0.660872 0.678265 Mg\n0.748383 0.337956 0.324359 Mg\n0.252672 0.339128 0.321735 Mg\n0.500751 0.742777 0.895160 Al\n0.253134 0.500000 0.000000 Al\n0.002461 0.358891 0.899073 Al\n0.747341 0.500000 0.500000 Al\n0.254217 0.500000 0.500000 Al\n0.751223 0.000000 0.500000 Al\n0.251727 0.000000 0.500000 Al\n0.002461 0.641109 0.100927 Al\n0.500751 0.257223 0.104840 Al\n0.014231 0.000000 0.000000 Cu\n0.002196 0.900119 0.726982 Si\n0.500996 0.374615 0.729843 Si\n0.502878 0.885231 0.383545 Si\n0.000727 0.269100 0.617182 Si\n0.000727 0.730900 0.382818 Si\n0.502878 0.114769 0.616455 Si\n0.500996 0.625385 0.270157 Si\n0.002196 0.099881 0.273018 Si\n0.749383 0.500000 0.000000 Si\n0.006347 0.818093 0.916445 O\n0.511314 0.940870 0.760432 O\n0.355854 0.655052 0.860423 O\n0.654939 0.647531 0.873239 O\n0.847521 0.470977 0.878855 O\n0.143676 0.484422 0.862489 O\n0.859040 0.861524 0.656922 O\n0.141782 0.862619 0.652502 O\n0.500717 0.294229 0.914128 O\n0.997468 0.272723 0.779428 O\n0.642607 0.854634 0.496981 O\n0.358525 0.859079 0.488204 O\n0.642299 0.486514 0.653191 O\n0.360701 0.485917 0.651873 O\n0.859919 0.648486 0.490449 O\n0.142672 0.649975 0.486815 O\n0.503611 0.248892 0.667148 O\n0.000618 0.912528 0.340827 O\n0.000618 0.087472 0.659173 O\n0.503611 0.751108 0.332852 O\n0.859919 0.351514 0.509551 O\n0.142672 0.350025 0.513185 O\n0.642299 0.513486 0.346809 O\n0.360701 0.514083 0.348127 O\n0.642607 0.145366 0.503019 O\n0.358525 0.140921 0.511796 O\n0.997468 0.727277 0.220572 O\n0.500717 0.705771 0.085872 O\n0.141782 0.137381 0.347498 O\n0.859040 0.138476 0.343078 O\n0.847521 0.529023 0.121145 O\n0.143676 0.515578 0.137511 O\n0.654939 0.352469 0.126761 O\n0.355854 0.344948 0.139577 O\n0.511314 0.059130 0.239568 O\n0.006347 0.181907 0.083555 O\n",
"nsites": 59,
"nelements": 5,
"elements": [
"Mg",
"Al",
"Cu",
"Si",
"O"
],
"chemical_system": "Al-Cu-Mg-O-Si",
"density": 2.5551238799447193,
"density_atomic": 0.07366846139173916,
"volume": 800.8854655761276,
"volume_molar": 8.174652553114532,
"formula_full": "Mg4 Al9 Cu1 Si9 O36",
"formula_reduced": "Mg4Al9Cu(SiO4)9",
"formula_anonymous": "AB4C9D9E36",
"energy": -462.34903723,
"energy_per_atom": -7.836424359830509,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -437.61703723,
"band_gap": 1.9945000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0052353,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.355000Z",
"spacegroup": 3
}
]
}