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"id": "mp-729468",
"created_at": "2022-09-04T14:40:42.370923Z",
"structure_string": "Zr8 N16 F48\n1.0\n6.587741 0.000000 0.000000\n0.000000 12.909066 0.000000\n0.000000 0.000000 17.825820\nZr N F\n8 16 48\ndirect\n0.524169 0.006040 0.670392 Zr\n0.475831 0.506040 0.329608 Zr\n0.524169 0.506040 0.829608 Zr\n0.475831 0.006040 0.170392 Zr\n0.950330 0.996020 0.582224 Zr\n0.049670 0.496020 0.417776 Zr\n0.950330 0.496020 0.917776 Zr\n0.049670 0.996020 0.082224 Zr\n0.125447 0.655255 0.663008 N\n0.874553 0.155255 0.336992 N\n0.125447 0.155255 0.836992 N\n0.874553 0.655255 0.163008 N\n0.691901 0.357298 0.551467 N\n0.308099 0.857298 0.448533 N\n0.691901 0.857298 0.948533 N\n0.308099 0.357298 0.051467 N\n0.241859 0.310213 0.663812 N\n0.758141 0.810213 0.336188 N\n0.241859 0.810213 0.836188 N\n0.758141 0.310213 0.163812 N\n0.644029 0.677861 0.576606 N\n0.355971 0.177861 0.423394 N\n0.644029 0.177861 0.923394 N\n0.355971 0.677861 0.076606 N\n0.234879 0.048901 0.624719 F\n0.765121 0.548901 0.375281 F\n0.234879 0.548901 0.875281 F\n0.765121 0.048901 0.124719 F\n0.466744 0.136534 0.479319 F\n0.533256 0.636534 0.520681 F\n0.466744 0.636534 0.020681 F\n0.533256 0.136534 0.979319 F\n0.495463 0.084194 0.761158 F\n0.504537 0.584194 0.238842 F\n0.495463 0.584194 0.738842 F\n0.504537 0.084194 0.261158 F\n0.412799 0.871879 0.691261 F\n0.587201 0.371879 0.308739 F\n0.412799 0.371879 0.808739 F\n0.587201 0.871879 0.191261 F\n0.344532 0.896680 0.852960 F\n0.655468 0.396680 0.147040 F\n0.344532 0.396680 0.647040 F\n0.655468 0.896680 0.352960 F\n0.646098 0.952307 0.562104 F\n0.353902 0.452307 0.437896 F\n0.646098 0.452307 0.937896 F\n0.353902 0.952307 0.062104 F\n0.750122 0.115446 0.625170 F\n0.249878 0.615446 0.374830 F\n0.750122 0.615446 0.874830 F\n0.249878 0.115446 0.125170 F\n0.815210 0.949417 0.692581 F\n0.184790 0.449417 0.307419 F\n0.815210 0.449417 0.807419 F\n0.184790 0.949417 0.192581 F\n0.148089 0.845599 0.402889 F\n0.851911 0.345599 0.597111 F\n0.148089 0.345599 0.097111 F\n0.851911 0.845599 0.902889 F\n0.992686 0.050545 0.483160 F\n0.007314 0.550545 0.516840 F\n0.992686 0.550545 0.016840 F\n0.007314 0.050545 0.983160 F\n0.039088 0.854993 0.575295 F\n0.960912 0.354993 0.424705 F\n0.039088 0.354993 0.924705 F\n0.960912 0.854993 0.075295 F\n0.012482 0.094402 0.791838 F\n0.987518 0.594402 0.208162 F\n0.012482 0.594402 0.708162 F\n0.987518 0.094402 0.291838 F\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Zr",
"N",
"F"
],
"chemical_system": "F-N-Zr",
"density": 2.0438008784545296,
"density_atomic": 0.047495410109063045,
"volume": 1515.9359574886796,
"volume_molar": 12.679416276586394,
"formula_full": "Zr8 N16 F48",
"formula_reduced": "Zr(NF3)2",
"formula_anonymous": "AB2C6",
"energy": -418.79355951,
"energy_per_atom": -5.816577215416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -396.61755951,
"band_gap": 2.3565,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.230662,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.106000Z",
"spacegroup": 29
}
]
}