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{
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{
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"id": "mp-728079",
"created_at": "2022-09-04T14:47:27.475338Z",
"structure_string": "Zr2 N6 O6 F14\n1.0\n6.767711 0.000000 0.000000\n-1.571631 7.071827 0.000000\n-0.327304 -3.013894 7.971408\nZr N O F\n2 6 6 14\ndirect\n0.618960 0.720410 0.688690 Zr\n0.381040 0.279590 0.311310 Zr\n0.857938 0.266155 0.532999 N\n0.142062 0.733845 0.467001 N\n0.050992 0.739517 0.951475 N\n0.949008 0.260483 0.048525 N\n0.429246 0.236211 0.819370 N\n0.570754 0.763789 0.180630 N\n0.839210 0.203179 0.634476 O\n0.160790 0.796821 0.365524 O\n0.157176 0.640547 0.948868 O\n0.842824 0.359453 0.051132 O\n0.268894 0.222926 0.773713 O\n0.731106 0.777074 0.226287 O\n0.539262 0.388093 0.570105 F\n0.460738 0.611907 0.429895 F\n0.826623 0.845526 0.547859 F\n0.173377 0.154474 0.452141 F\n0.893670 0.618064 0.704692 F\n0.106330 0.381936 0.295308 F\n0.318371 0.638265 0.715543 F\n0.681629 0.361735 0.284457 F\n0.486511 0.962626 0.669759 F\n0.513489 0.037374 0.330241 F\n0.612862 0.626403 0.902374 F\n0.387138 0.373597 0.097626 F\n0.778238 0.981784 0.890206 F\n0.221762 0.018216 0.109794 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Zr",
"N",
"O",
"F"
],
"chemical_system": "F-N-O-Zr",
"density": 2.735393552436448,
"density_atomic": 0.07339214155906916,
"volume": 381.5122355772163,
"volume_molar": 8.20542994395813,
"formula_full": "Zr2 N6 O6 F14",
"formula_reduced": "ZrN3O3F7",
"formula_anonymous": "AB3C3D7",
"energy": -176.43650408,
"energy_per_atom": -6.301303717142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.84650408,
"band_gap": 1.5802,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0044397,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:10.464000Z",
"spacegroup": 2
}
]
}