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"id": "mp-776475",
"created_at": "2022-09-04T14:44:08.033699Z",
"structure_string": "Al16 O24\n1.0\n-4.488270 4.488270 4.488270\n4.488270 -4.488270 4.488270\n4.488270 4.488270 -4.488270\nAl O\n16 24\ndirect\n0.500000 0.000000 0.000000 Al\n0.962242 0.250000 0.212242 Al\n0.787758 0.037758 0.750000 Al\n0.712242 0.462242 0.250000 Al\n0.750000 0.787758 0.037758 Al\n0.750000 0.287758 0.537758 Al\n0.462242 0.250000 0.712242 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.537758 0.750000 0.287758 Al\n0.250000 0.712242 0.462242 Al\n0.250000 0.212242 0.962242 Al\n0.287758 0.537758 0.750000 Al\n0.212242 0.962242 0.250000 Al\n0.037758 0.750000 0.787758 Al\n0.770866 0.046032 0.497436 O\n0.729134 0.226570 0.275166 O\n0.273430 0.002564 0.048596 O\n0.953968 0.502564 0.229134 O\n0.453968 0.224834 0.451404 O\n0.773430 0.724834 0.270866 O\n0.048596 0.273430 0.002564 O\n0.451404 0.453968 0.224834 O\n0.724834 0.270866 0.773430 O\n0.775166 0.548596 0.546032 O\n0.002564 0.048596 0.273430 O\n0.497436 0.770866 0.046032 O\n0.997436 0.951404 0.726570 O\n0.224834 0.451404 0.453968 O\n0.275166 0.729134 0.226570 O\n0.502564 0.229134 0.953968 O\n0.548596 0.546032 0.775166 O\n0.951404 0.726570 0.997436 O\n0.546032 0.775166 0.548596 O\n0.226570 0.275166 0.729134 O\n0.046032 0.497436 0.770866 O\n0.726570 0.997436 0.951404 O\n0.229134 0.953968 0.502564 O\n0.270866 0.773430 0.724834 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.745220877449811,
"density_atomic": 0.11060202426087175,
"volume": 361.6570335607411,
"volume_molar": 5.444873907367068,
"formula_full": "Al16 O24",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -314.55173225,
"energy_per_atom": -7.86379330625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.06373225,
"band_gap": 5.2156,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.028000Z",
"spacegroup": 206
}
]
}