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},
{
"id": "mp-1101160",
"created_at": "2022-09-04T14:40:56.292262Z",
"structure_string": "Zr6 N4 O6\n1.0\n2.047112 5.350243 0.000000\n-2.047112 5.350243 0.000000\n0.000000 0.062946 10.748348\nZr N O\n6 4 6\ndirect\n0.855403 0.855403 0.565641 Zr\n0.854000 0.854000 0.937105 Zr\n0.806668 0.806668 0.248210 Zr\n0.193034 0.193034 0.756329 Zr\n0.141626 0.141626 0.058813 Zr\n0.137469 0.137469 0.437403 Zr\n0.701248 0.701248 0.426536 N\n0.698076 0.698076 0.080577 N\n0.764151 0.764151 0.744762 N\n0.298158 0.298158 0.925613 N\n0.954566 0.954566 0.117277 O\n0.956994 0.956994 0.381421 O\n0.046279 0.046279 0.612980 O\n0.044367 0.044367 0.883939 O\n0.304989 0.304989 0.571279 O\n0.242974 0.242974 0.252115 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Zr",
"density": 4.932504967527273,
"density_atomic": 0.06795683692140808,
"volume": 235.44356572251826,
"volume_molar": 8.861714336358226,
"formula_full": "Zr6 N4 O6",
"formula_reduced": "Zr3N2O3",
"formula_anonymous": "A2B3C3",
"energy": -160.80231767,
"energy_per_atom": -10.050144854375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.23631767,
"band_gap": 2.5386,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005399,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.914000Z",
"spacegroup": 8
}
]
}