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"id": "mp-756014",
"created_at": "2022-09-04T14:46:42.688397Z",
"structure_string": "Ba8 Hf2 O12\n1.0\n5.307615 -5.263208 0.000000\n5.307615 5.263208 0.000000\n0.088443 0.000000 7.474244\nBa Hf O\n8 2 12\ndirect\n0.750000 0.114363 0.385637 Ba\n0.614363 0.250000 0.885637 Ba\n0.885637 0.614363 0.250000 Ba\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.114363 0.385637 0.750000 Ba\n0.385637 0.750000 0.114363 Ba\n0.250000 0.885637 0.614363 Ba\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.926737 0.057593 0.729973 O\n0.942407 0.270027 0.073263 O\n0.770027 0.442407 0.573263 O\n0.270027 0.073263 0.942407 O\n0.426737 0.229973 0.557593 O\n0.557593 0.426737 0.229973 O\n0.442407 0.573263 0.770027 O\n0.573263 0.770027 0.442407 O\n0.729973 0.926737 0.057593 O\n0.229973 0.557593 0.426737 O\n0.057593 0.729973 0.926737 O\n0.073263 0.942407 0.270027 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"Hf",
"O"
],
"chemical_system": "Ba-Hf-O",
"density": 6.551650398555645,
"density_atomic": 0.052683602870390575,
"volume": 417.5872340037799,
"volume_molar": 11.43076864886282,
"formula_full": "Ba8 Hf2 O12",
"formula_reduced": "Ba4HfO6",
"formula_anonymous": "AB4C6",
"energy": -165.34861752,
"energy_per_atom": -7.5158462509090915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.10461752,
"band_gap": 3.0638000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012685,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.328000Z",
"spacegroup": 167
}
]
}