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{
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{
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"id": "mp-1205803",
"created_at": "2022-09-04T14:44:48.787569Z",
"structure_string": "Ba2 Er1 Ta1 O6\n1.0\n0.000000 4.250003 4.250003\n4.250003 0.000000 4.250003\n4.250003 4.250003 0.000000\nBa Er Ta O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Ta\n0.763014 0.236986 0.236986 O\n0.236986 0.763014 0.763014 O\n0.236986 0.763014 0.236986 O\n0.763014 0.236986 0.763014 O\n0.236986 0.236986 0.763014 O\n0.763014 0.763014 0.236986 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Er",
"Ta",
"O"
],
"chemical_system": "Ba-Er-O-Ta",
"density": 7.774886669248129,
"density_atomic": 0.0651331818347034,
"volume": 153.53157512522952,
"volume_molar": 9.245887565086468,
"formula_full": "Ba2 Er1 Ta1 O6",
"formula_reduced": "Ba2ErTaO6",
"formula_anonymous": "ABC2D6",
"energy": -85.96609353,
"energy_per_atom": -8.596609353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.84409353,
"band_gap": 3.3934,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.711000Z",
"spacegroup": 225
}
]
}