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{
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{
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"id": "mp-1227852",
"created_at": "2022-09-04T14:41:45.136816Z",
"structure_string": "Ba1 La1 Ti1 Cu1 O6\n1.0\n0.000000 3.973924 3.973924\n3.973924 0.000000 3.973924\n3.973924 3.973924 0.000000\nBa La Ti Cu O\n1 1 1 1 6\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 La\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Cu\n0.003028 0.496972 0.496972 O\n0.496972 0.003028 0.003028 O\n0.003028 0.496972 0.003028 O\n0.496972 0.003028 0.496972 O\n0.496972 0.496972 0.003028 O\n0.003028 0.003028 0.496972 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"La",
"Ti",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-La-O-Ti",
"density": 6.398590577851808,
"density_atomic": 0.07967302983662183,
"volume": 125.51298752546604,
"volume_molar": 7.558568780864806,
"formula_full": "Ba1 La1 Ti1 Cu1 O6",
"formula_reduced": "BaLaTiCuO6",
"formula_anonymous": "ABCDE6",
"energy": -76.9161219,
"energy_per_atom": -7.691612189999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.7941219,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9113509,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.479000Z",
"spacegroup": 216
}
]
}