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{
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{
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{
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"id": "mp-27235",
"created_at": "2022-09-04T14:40:05.139972Z",
"structure_string": "H40 N16 F8\n1.0\n4.643850 0.000000 0.000000\n0.000000 8.338689 0.000000\n0.000000 0.000000 12.191956\nH N F\n40 16 8\ndirect\n0.765206 0.558204 0.505077 H\n0.265206 0.941796 0.494923 H\n0.234794 0.058204 0.994923 H\n0.734794 0.441796 0.005077 H\n0.794343 0.378555 0.570130 H\n0.294343 0.121445 0.429870 H\n0.205657 0.878555 0.929870 H\n0.705657 0.621445 0.070130 H\n0.225984 0.452139 0.643614 H\n0.725984 0.047861 0.356386 H\n0.774016 0.952139 0.856386 H\n0.274016 0.547861 0.143614 H\n0.231306 0.464228 0.501346 H\n0.731306 0.035772 0.498654 H\n0.768694 0.964228 0.998654 H\n0.901587 0.833486 0.690886 H\n0.268694 0.535772 0.001346 H\n0.697018 0.859415 0.417308 H\n0.802982 0.140585 0.917308 H\n0.302982 0.359415 0.082692 H\n0.539254 0.834097 0.692766 H\n0.039254 0.665903 0.307234 H\n0.460746 0.334097 0.807234 H\n0.960746 0.165903 0.192766 H\n0.593718 0.355955 0.331729 H\n0.093718 0.144045 0.668271 H\n0.406282 0.855955 0.168271 H\n0.906282 0.644045 0.831729 H\n0.969952 0.356202 0.328004 H\n0.469952 0.143798 0.671996 H\n0.030048 0.856202 0.171996 H\n0.530048 0.643798 0.828004 H\n0.767759 0.419652 0.214732 H\n0.267759 0.080348 0.785268 H\n0.232241 0.919652 0.285268 H\n0.732241 0.580348 0.714732 H\n0.598413 0.166514 0.190886 H\n0.098413 0.333486 0.809114 H\n0.401587 0.666514 0.309114 H\n0.197018 0.640585 0.582692 H\n0.835789 0.500072 0.575815 N\n0.335789 0.999928 0.424185 N\n0.164211 0.000072 0.924185 N\n0.664211 0.499928 0.075815 N\n0.147413 0.516069 0.573829 N\n0.647413 0.983931 0.426171 N\n0.852587 0.016069 0.926171 N\n0.352587 0.483931 0.073829 N\n0.722190 0.824206 0.741810 N\n0.222190 0.675794 0.258190 N\n0.277810 0.324206 0.758190 N\n0.777810 0.175794 0.241810 N\n0.721164 0.660209 0.782060 N\n0.221164 0.839791 0.217940 N\n0.278836 0.160209 0.717940 N\n0.778836 0.339791 0.282060 N\n0.225395 0.823400 0.613707 F\n0.725395 0.676600 0.386293 F\n0.774605 0.323400 0.886293 F\n0.274605 0.176600 0.113707 F\n0.218706 0.650804 0.894190 F\n0.718706 0.849196 0.105810 F\n0.781294 0.150804 0.605810 F\n0.281294 0.349196 0.394190 F\n",
"nsites": 64,
"nelements": 3,
"elements": [
"H",
"N",
"F"
],
"chemical_system": "F-H-N",
"density": 1.4646134360295127,
"density_atomic": 0.13555970885090632,
"volume": 472.1166823277086,
"volume_molar": 4.442426743940103,
"formula_full": "H40 N16 F8",
"formula_reduced": "H5N2F",
"formula_anonymous": "AB2C5",
"energy": -330.67982639,
"energy_per_atom": -5.16687228734375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.20782639,
"band_gap": 5.4651,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027327,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.817000Z",
"spacegroup": 19
}
]
}