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"structure_string": "Zr4 O8\n1.0\n5.131957 0.000000 0.000000\n0.000000 5.159220 0.000000\n0.000000 0.000000 5.349389\nZr O\n4 8\ndirect\n0.733672 0.748544 0.030422 Zr\n0.266328 0.748544 0.530422 Zr\n0.266328 0.248544 0.969578 Zr\n0.733672 0.248544 0.469578 Zr\n0.463550 0.501564 0.229014 O\n0.933080 0.605892 0.363960 O\n0.066920 0.605892 0.863960 O\n0.536450 0.501564 0.729014 O\n0.933080 0.105892 0.136040 O\n0.536450 0.001564 0.770986 O\n0.066920 0.105892 0.636040 O\n0.463550 0.001564 0.270986 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Zr",
"O"
],
"chemical_system": "O-Zr",
"density": 5.778683719885388,
"density_atomic": 0.08472469408428401,
"volume": 141.63521190247576,
"volume_molar": 7.107893188742804,
"formula_full": "Zr4 O8",
"formula_reduced": "ZrO2",
"formula_anonymous": "AB2",
"energy": -119.27959047,
"energy_per_atom": -9.9399658725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.78359047,
"band_gap": 3.6907,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.25e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.687000Z",
"spacegroup": 29
}
]
}