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{
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{
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{
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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:42:23.230815Z",
"structure_string": "Zr6 O2\n1.0\n5.483936 -2.837155 0.000000\n5.483936 2.837155 0.000000\n4.016113 0.000000 4.689759\nZr O\n6 2\ndirect\n0.911220 0.588780 0.250000 Zr\n0.088780 0.411220 0.750000 Zr\n0.750000 0.088780 0.411220 Zr\n0.411220 0.750000 0.088780 Zr\n0.588780 0.250000 0.911220 Zr\n0.250000 0.911220 0.588780 Zr\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Zr",
"O"
],
"chemical_system": "O-Zr",
"density": 6.592175329787728,
"density_atomic": 0.05481936810372063,
"volume": 145.9338236964653,
"volume_molar": 10.98542534931422,
"formula_full": "Zr6 O2",
"formula_reduced": "Zr3O",
"formula_anonymous": "AB3",
"energy": -73.5408621,
"energy_per_atom": -9.1926077625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.1668621,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004372,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.654000Z",
"spacegroup": 167
}
]
}