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"created_at": "2022-09-04T14:40:05.911466Z",
"structure_string": "Zr4 O8\n1.0\n5.268460 0.000000 0.000000\n0.000000 5.233649 0.000000\n0.000000 0.946016 5.335254\nZr O\n4 8\ndirect\n0.044180 0.275981 0.789744 Zr\n0.455820 0.275981 0.289744 Zr\n0.544180 0.724019 0.710256 Zr\n0.955820 0.724019 0.210256 Zr\n0.819822 0.938985 0.854613 O\n0.680178 0.938985 0.354613 O\n0.744326 0.452990 0.021936 O\n0.244326 0.547010 0.478064 O\n0.755674 0.452990 0.521936 O\n0.255674 0.547010 0.978064 O\n0.319822 0.061015 0.645387 O\n0.180178 0.061015 0.145387 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Zr",
"O"
],
"chemical_system": "O-Zr",
"density": 5.563611316560543,
"density_atomic": 0.08157139058802851,
"volume": 147.11040125091517,
"volume_molar": 7.38266286327576,
"formula_full": "Zr4 O8",
"formula_reduced": "ZrO2",
"formula_anonymous": "AB2",
"energy": -119.53789379999998,
"energy_per_atom": -9.961491149999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.0418938,
"band_gap": 3.5322,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001387,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.435000Z",
"spacegroup": 14
}
]
}