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{
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"id": "mp-1522329",
"created_at": "2022-09-04T14:47:26.155939Z",
"structure_string": "Ba1 Sr1 Ce1 Ti1 O6\n1.0\n0.000000 -4.214559 -4.214559\n4.214559 0.000000 -4.214559\n4.214559 -4.214559 0.000000\nBa Sr Ce Ti O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ti\n0.735524 0.264476 0.264476 O\n0.264476 0.735524 0.735524 O\n0.735524 0.264476 0.735524 O\n0.264476 0.735524 0.264476 O\n0.735524 0.735524 0.264476 O\n0.264476 0.264476 0.735524 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Ce",
"Ti",
"O"
],
"chemical_system": "Ba-Ce-O-Sr-Ti",
"density": 5.644398502628408,
"density_atomic": 0.06679033019334071,
"volume": 149.722272236903,
"volume_molar": 9.016485983176699,
"formula_full": "Ba1 Sr1 Ce1 Ti1 O6",
"formula_reduced": "BaSrCeTiO6",
"formula_anonymous": "ABCDE6",
"energy": -82.17613749,
"energy_per_atom": -8.217613749,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.05413749,
"band_gap": 2.1429,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.817000Z",
"spacegroup": 216
}
]
}