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"structure_string": "Y12 Al20 O48\n1.0\n-6.064084 6.064084 6.064084\n6.064084 -6.064084 6.064084\n6.064084 6.064084 -6.064084\nY Al O\n12 20 48\ndirect\n0.875000 0.750000 0.625000 Y\n0.875000 0.625000 0.250000 Y\n0.625000 0.875000 0.750000 Y\n0.250000 0.875000 0.625000 Y\n0.750000 0.625000 0.875000 Y\n0.625000 0.250000 0.875000 Y\n0.125000 0.250000 0.375000 Y\n0.125000 0.375000 0.750000 Y\n0.375000 0.125000 0.250000 Y\n0.750000 0.125000 0.375000 Y\n0.250000 0.375000 0.125000 Y\n0.375000 0.750000 0.125000 Y\n0.125000 0.750000 0.875000 Al\n0.875000 0.250000 0.125000 Al\n0.750000 0.375000 0.625000 Al\n0.125000 0.875000 0.250000 Al\n0.250000 0.125000 0.875000 Al\n0.375000 0.625000 0.750000 Al\n0.375000 0.250000 0.625000 Al\n0.875000 0.125000 0.750000 Al\n0.625000 0.375000 0.250000 Al\n0.750000 0.875000 0.125000 Al\n0.250000 0.625000 0.375000 Al\n0.625000 0.750000 0.375000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.881486 0.401147 0.080629 O\n0.080629 0.881486 0.401147 O\n0.699143 0.519661 0.618514 O\n0.679482 0.098853 0.980339 O\n0.519661 0.401147 0.820518 O\n0.419371 0.820518 0.800857 O\n0.080629 0.699143 0.679482 O\n0.401147 0.080629 0.881486 O\n0.980339 0.800857 0.881486 O\n0.679482 0.080629 0.699143 O\n0.401147 0.820518 0.519661 O\n0.098853 0.618514 0.419371 O\n0.618514 0.419371 0.098853 O\n0.699143 0.679482 0.080629 O\n0.881486 0.980339 0.800857 O\n0.800857 0.881486 0.980339 O\n0.820518 0.519661 0.401147 O\n0.618514 0.699143 0.519661 O\n0.820518 0.800857 0.419371 O\n0.019661 0.199143 0.118514 O\n0.980339 0.679482 0.098853 O\n0.098853 0.980339 0.679482 O\n0.800857 0.419371 0.820518 O\n0.419371 0.098853 0.618514 O\n0.118514 0.598853 0.919371 O\n0.919371 0.118514 0.598853 O\n0.300857 0.480339 0.381486 O\n0.320518 0.901147 0.019661 O\n0.480339 0.598853 0.179482 O\n0.580629 0.179482 0.199143 O\n0.919371 0.300857 0.320518 O\n0.598853 0.919371 0.118514 O\n0.580629 0.901147 0.381486 O\n0.199143 0.580629 0.179482 O\n0.901147 0.019661 0.320518 O\n0.480339 0.381486 0.300857 O\n0.019661 0.320518 0.901147 O\n0.179482 0.199143 0.580629 O\n0.381486 0.300857 0.480339 O\n0.179482 0.480339 0.598853 O\n0.199143 0.118514 0.019661 O\n0.118514 0.019661 0.199143 O\n0.300857 0.320518 0.919371 O\n0.381486 0.580629 0.901147 O\n0.901147 0.381486 0.580629 O\n0.598853 0.179482 0.480339 O\n0.320518 0.919371 0.300857 O\n0.519661 0.618514 0.699143 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Y",
"Al",
"O"
],
"chemical_system": "Al-O-Y",
"density": 4.420389765262792,
"density_atomic": 0.0896880062982697,
"volume": 891.9810273622214,
"volume_molar": 6.7145441275308855,
"formula_full": "Y12 Al20 O48",
"formula_reduced": "Y3Al5O12",
"formula_anonymous": "A3B5C12",
"energy": -684.55269974,
"energy_per_atom": -8.55690874675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -651.57669974,
"band_gap": 4.4951,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006635,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.280000Z",
"spacegroup": 230
}
]
}