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"structure_string": "La4 Cu3 Se1 O12\n1.0\n-3.913434 3.913434 3.913434\n3.913434 -3.913434 3.913434\n3.913434 3.913434 -3.913434\nLa Cu Se O\n4 3 1 12\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.500000 0.000000 La\n0.500000 0.000000 0.000000 La\n0.000000 0.000000 0.500000 La\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Se\n0.250000 0.500000 0.750000 O\n0.233299 0.233299 0.000000 O\n0.000000 0.766701 0.766701 O\n0.000000 0.233299 0.233299 O\n0.233299 0.000000 0.233299 O\n0.766701 0.766701 0.000000 O\n0.766701 0.000000 0.766701 O\n0.750000 0.500000 0.250000 O\n0.500000 0.750000 0.250000 O\n0.500000 0.250000 0.750000 O\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"La",
"Cu",
"Se",
"O"
],
"chemical_system": "Cu-La-O-Se",
"density": 7.045743518478268,
"density_atomic": 0.0834249514895879,
"volume": 239.73642948412333,
"volume_molar": 7.218632618266025,
"formula_full": "La4 Cu3 Se1 O12",
"formula_reduced": "La4Cu3SeO12",
"formula_anonymous": "AB3C4D12",
"energy": -142.96457055,
"energy_per_atom": -7.1482285275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.72057055,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049325,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.704000Z",
"spacegroup": 229
}
]
}