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"structure_string": "Zn2 W2 F8\n1.0\n5.346235 0.003750 -2.467247\n-1.146189 5.230901 -2.485335\n-0.057845 -0.096778 6.885872\nZn W F\n2 2 8\ndirect\n0.250474 0.242963 0.500467 Zn\n0.749280 0.744687 0.502661 Zn\n0.000360 0.497122 0.000082 W\n0.500849 0.998050 0.999781 W\n0.948415 0.451773 0.254678 F\n0.699656 0.190435 0.739216 F\n0.048714 0.546388 0.744628 F\n0.194922 0.041865 0.742323 F\n0.305465 0.799870 0.258874 F\n0.455885 0.302836 0.259227 F\n0.803676 0.949527 0.254131 F\n0.547925 0.696754 0.740266 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zn",
"W",
"F"
],
"chemical_system": "F-W-Zn",
"density": 5.6763168675977305,
"density_atomic": 0.06306107104336163,
"volume": 190.29172517143962,
"volume_molar": 9.54969628704704,
"formula_full": "Zn2 W2 F8",
"formula_reduced": "ZnWF4",
"formula_anonymous": "ABC4",
"energy": -66.55077168,
"energy_per_atom": -5.54589764,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.97877168,
"band_gap": 0.0369999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999819,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.246000Z",
"spacegroup": 5
},
{
"id": "mp-1348101",
"created_at": "2022-09-04T14:39:44.773604Z",
"structure_string": "Zn2 W10 O14\n1.0\n1.637500 -5.555158 0.000000\n1.637500 5.555158 0.000000\n0.000000 0.000000 19.445082\nZn W O\n2 10 14\ndirect\n0.163794 0.836206 0.750000 Zn\n0.836206 0.163794 0.250000 Zn\n0.730036 0.269964 0.581962 W\n0.526405 0.473595 0.151741 W\n0.000000 0.000000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.473595 0.526405 0.848259 W\n0.269964 0.730036 0.418038 W\n0.269964 0.730036 0.081962 W\n0.730036 0.269964 0.918038 W\n0.473595 0.526405 0.651741 W\n0.526405 0.473595 0.348259 W\n0.339068 0.660932 0.962063 O\n0.660932 0.339068 0.037937 O\n0.660932 0.339068 0.462063 O\n0.339068 0.660932 0.537937 O\n0.854827 0.145173 0.835595 O\n0.145173 0.854827 0.164405 O\n0.145173 0.854827 0.335595 O\n0.854827 0.145173 0.664405 O\n0.127091 0.872909 0.860017 O\n0.872909 0.127091 0.139983 O\n0.872909 0.127091 0.360017 O\n0.127091 0.872909 0.639983 O\n0.553948 0.446052 0.750000 O\n0.446052 0.553948 0.250000 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Zn",
"W",
"O"
],
"chemical_system": "O-W-Zn",
"density": 10.294653574285359,
"density_atomic": 0.07349467082176768,
"volume": 353.76714677793086,
"volume_molar": 8.19398290061646,
"formula_full": "Zn2 W10 O14",
"formula_reduced": "ZnW5O7",
"formula_anonymous": "AB5C7",
"energy": -221.06760873,
"energy_per_atom": -8.50260033576923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.06960873,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9834437,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.677000Z",
"spacegroup": 63
}
]
}