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{
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"structure_string": "Y12 Fe20 O48\n1.0\n-6.279979 6.279979 6.279979\n6.279979 -6.279979 6.279979\n6.279979 6.279979 -6.279979\nY Fe O\n12 20 48\ndirect\n0.375000 0.125000 0.250000 Y\n0.250000 0.875000 0.625000 Y\n0.625000 0.875000 0.750000 Y\n0.125000 0.375000 0.750000 Y\n0.750000 0.625000 0.875000 Y\n0.875000 0.625000 0.250000 Y\n0.875000 0.750000 0.625000 Y\n0.375000 0.750000 0.125000 Y\n0.750000 0.125000 0.375000 Y\n0.125000 0.250000 0.375000 Y\n0.625000 0.250000 0.875000 Y\n0.250000 0.375000 0.125000 Y\n0.250000 0.125000 0.875000 Fe\n0.625000 0.375000 0.250000 Fe\n0.500000 0.500000 0.000000 Fe\n0.125000 0.875000 0.250000 Fe\n0.000000 0.000000 0.500000 Fe\n0.375000 0.250000 0.625000 Fe\n0.000000 0.500000 0.500000 Fe\n0.625000 0.750000 0.375000 Fe\n0.750000 0.375000 0.625000 Fe\n0.125000 0.750000 0.875000 Fe\n0.500000 0.000000 0.000000 Fe\n0.875000 0.250000 0.125000 Fe\n0.000000 0.000000 0.000000 Fe\n0.875000 0.125000 0.750000 Fe\n0.250000 0.625000 0.375000 Fe\n0.000000 0.500000 0.000000 Fe\n0.750000 0.875000 0.125000 Fe\n0.375000 0.625000 0.750000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.416949 0.094127 0.625104 O\n0.594127 0.177179 0.469024 O\n0.030976 0.322821 0.905873 O\n0.177179 0.469024 0.594127 O\n0.625104 0.708155 0.530976 O\n0.874896 0.405873 0.083051 O\n0.791845 0.874896 0.969024 O\n0.125104 0.594127 0.916949 O\n0.905873 0.374896 0.583051 O\n0.094127 0.969024 0.677179 O\n0.030976 0.208155 0.125104 O\n0.677179 0.094127 0.969024 O\n0.374896 0.583051 0.905873 O\n0.083051 0.708155 0.677179 O\n0.625104 0.416949 0.094127 O\n0.530976 0.405873 0.822821 O\n0.791845 0.416949 0.822821 O\n0.677179 0.083051 0.708155 O\n0.708155 0.530976 0.625104 O\n0.916949 0.291845 0.322821 O\n0.969024 0.677179 0.094127 O\n0.594127 0.916949 0.125104 O\n0.405873 0.083051 0.874896 O\n0.822821 0.530976 0.405873 O\n0.969024 0.791845 0.874896 O\n0.469024 0.374896 0.291845 O\n0.322821 0.916949 0.291845 O\n0.874896 0.969024 0.791845 O\n0.208155 0.583051 0.177179 O\n0.322821 0.905873 0.030976 O\n0.177179 0.208155 0.583051 O\n0.905873 0.030976 0.322821 O\n0.405873 0.822821 0.530976 O\n0.291845 0.469024 0.374896 O\n0.208155 0.125104 0.030976 O\n0.125104 0.030976 0.208155 O\n0.094127 0.625104 0.416949 O\n0.416949 0.822821 0.791845 O\n0.583051 0.177179 0.208155 O\n0.469024 0.594127 0.177179 O\n0.374896 0.291845 0.469024 O\n0.083051 0.874896 0.405873 O\n0.583051 0.905873 0.374896 O\n0.291845 0.322821 0.916949 O\n0.822821 0.791845 0.416949 O\n0.708155 0.677179 0.083051 O\n0.530976 0.625104 0.708155 O\n0.916949 0.125104 0.594127 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Y",
"Fe",
"O"
],
"chemical_system": "Fe-O-Y",
"density": 4.947580148338677,
"density_atomic": 0.08075239676476731,
"volume": 990.6826695564337,
"volume_molar": 7.457538105701763,
"formula_full": "Y12 Fe20 O48",
"formula_reduced": "Y3Fe5O12",
"formula_anonymous": "A3B5C12",
"energy": -687.10112886,
"energy_per_atom": -8.58876411075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -609.00512886,
"band_gap": 1.6633,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 99.9989592,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.426000Z",
"spacegroup": 230
}
]
}