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"id": "mp-1521804",
"created_at": "2022-09-04T14:39:30.407881Z",
"structure_string": "Ba1 Ca1 Hf1 Nb1 O6\n1.0\n0.000000 -4.130734 -4.130734\n4.130734 -0.000000 -4.130734\n4.130734 -4.130734 0.000000\nBa Ca Hf Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ca\n-0.000000 0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Nb\n0.748227 0.251773 0.251773 O\n0.251773 0.748227 0.748227 O\n0.748227 0.251773 0.748227 O\n0.251773 0.748227 0.251773 O\n0.748227 0.748227 0.251773 O\n0.251773 0.251773 0.748227 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Hf",
"Nb",
"O"
],
"chemical_system": "Ba-Ca-Hf-Nb-O",
"density": 6.417601453283818,
"density_atomic": 0.07093953155721658,
"volume": 140.9651259387646,
"volume_molar": 8.489118306543677,
"formula_full": "Ba1 Ca1 Hf1 Nb1 O6",
"formula_reduced": "BaCaHfNbO6",
"formula_anonymous": "ABCDE6",
"energy": -87.47754759,
"energy_per_atom": -8.747754759,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.35554759000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0353277,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.784000Z",
"spacegroup": 216
}
]
}