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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.942000Z",
"spacegroup": 14
},
{
"id": "mp-1178405",
"created_at": "2022-09-04T14:46:27.179088Z",
"structure_string": "Cs4 Hf2 O6\n1.0\n3.919878 -5.731851 0.000000\n3.919878 5.731851 0.000000\n0.000000 0.000000 5.933681\nCs Hf O\n4 2 6\ndirect\n0.516085 0.191456 0.750000 Cs\n0.808544 0.483915 0.250000 Cs\n0.483915 0.808544 0.250000 Cs\n0.191456 0.516085 0.750000 Cs\n0.080688 0.080688 0.250000 Hf\n0.919312 0.919312 0.750000 Hf\n0.883818 0.116182 0.000000 O\n0.883818 0.116182 0.500000 O\n0.673972 0.673972 0.750000 O\n0.326028 0.326028 0.250000 O\n0.116182 0.883818 0.000000 O\n0.116182 0.883818 0.500000 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cs",
"Hf",
"O"
],
"chemical_system": "Cs-Hf-O",
"density": 6.131779162371922,
"density_atomic": 0.04500488051199202,
"volume": 266.63774825049194,
"volume_molar": 13.381083765782552,
"formula_full": "Cs4 Hf2 O6",
"formula_reduced": "Cs2HfO3",
"formula_anonymous": "AB2C3",
"energy": -87.11360564,
"energy_per_atom": -7.259467136666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.99160564,
"band_gap": 3.8373,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001769,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.365000Z",
"spacegroup": 63
}
]
}