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{
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{
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"structure_string": "Na12 Li12 Fe8 F48\n1.0\n-6.291064 6.291064 6.291064\n6.291064 -6.291064 6.291064\n6.291064 6.291064 -6.291064\nNa Li Fe F\n12 12 8 48\ndirect\n0.625000 0.875000 0.750000 Na\n0.875000 0.625000 0.250000 Na\n0.750000 0.625000 0.875000 Na\n0.875000 0.750000 0.625000 Na\n0.625000 0.250000 0.875000 Na\n0.250000 0.875000 0.625000 Na\n0.375000 0.125000 0.250000 Na\n0.125000 0.375000 0.750000 Na\n0.250000 0.375000 0.125000 Na\n0.125000 0.250000 0.375000 Na\n0.750000 0.125000 0.375000 Na\n0.375000 0.750000 0.125000 Na\n0.625000 0.750000 0.375000 Li\n0.750000 0.875000 0.125000 Li\n0.250000 0.125000 0.875000 Li\n0.375000 0.625000 0.750000 Li\n0.125000 0.875000 0.250000 Li\n0.875000 0.250000 0.125000 Li\n0.625000 0.375000 0.250000 Li\n0.875000 0.125000 0.750000 Li\n0.250000 0.625000 0.375000 Li\n0.375000 0.250000 0.625000 Li\n0.125000 0.750000 0.875000 Li\n0.750000 0.375000 0.625000 Li\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.518811 0.402792 0.825137 F\n0.806326 0.422345 0.825137 F\n0.518811 0.616019 0.693674 F\n0.693674 0.518811 0.616019 F\n0.077655 0.883981 0.402792 F\n0.981189 0.806326 0.883981 F\n0.077655 0.693674 0.674863 F\n0.883981 0.981189 0.806326 F\n0.097208 0.981189 0.674863 F\n0.402792 0.077655 0.883981 F\n0.422345 0.825137 0.806326 F\n0.616019 0.693674 0.518811 F\n0.402792 0.825137 0.518811 F\n0.825137 0.806326 0.422345 F\n0.674863 0.077655 0.693674 F\n0.883981 0.402792 0.077655 F\n0.422345 0.097208 0.616019 F\n0.981189 0.674863 0.097208 F\n0.806326 0.883981 0.981189 F\n0.825137 0.518811 0.402792 F\n0.325137 0.902792 0.018811 F\n0.306326 0.325137 0.922345 F\n0.902792 0.383981 0.577655 F\n0.116019 0.018811 0.193674 F\n0.383981 0.577655 0.902792 F\n0.922345 0.306326 0.325137 F\n0.018811 0.193674 0.116019 F\n0.922345 0.116019 0.597208 F\n0.306326 0.481189 0.383981 F\n0.481189 0.383981 0.306326 F\n0.193674 0.577655 0.174863 F\n0.018811 0.325137 0.902792 F\n0.902792 0.018811 0.325137 F\n0.597208 0.922345 0.116019 F\n0.577655 0.174863 0.193674 F\n0.383981 0.306326 0.481189 F\n0.597208 0.174863 0.481189 F\n0.174863 0.193674 0.577655 F\n0.325137 0.922345 0.306326 F\n0.116019 0.597208 0.922345 F\n0.577655 0.902792 0.383981 F\n0.193674 0.116019 0.018811 F\n0.174863 0.481189 0.597208 F\n0.481189 0.597208 0.174863 F\n0.674863 0.097208 0.981189 F\n0.693674 0.674863 0.077655 F\n0.097208 0.616019 0.422345 F\n0.616019 0.422345 0.097208 F\n",
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{
"id": "mp-1324099",
"created_at": "2022-09-04T14:43:33.411693Z",
"structure_string": "Mg12 Co8 Si12 O48\n1.0\n-5.781015 5.781015 5.781015\n5.781015 -5.781015 5.781015\n5.781015 5.781015 -5.781015\nMg Co Si O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Mg\n0.750000 0.125000 0.375000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.250000 0.875000 0.625000 Mg\n0.125000 0.250000 0.375000 Mg\n0.625000 0.250000 0.875000 Mg\n0.750000 0.625000 0.875000 Mg\n0.875000 0.750000 0.625000 Mg\n0.875000 0.625000 0.250000 Mg\n0.625000 0.875000 0.750000 Mg\n0.375000 0.750000 0.125000 Mg\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.583583 0.897166 0.377335 O\n0.377335 0.583583 0.897166 O\n0.293752 0.313583 0.916417 O\n0.480169 0.602834 0.186417 O\n0.313583 0.897166 0.019831 O\n0.122665 0.019831 0.206248 O\n0.377335 0.293752 0.480169 O\n0.897166 0.377335 0.583583 O\n0.186417 0.206248 0.583583 O\n0.480169 0.377335 0.293752 O\n0.897166 0.019831 0.313583 O\n0.602834 0.916417 0.122665 O\n0.916417 0.122665 0.602834 O\n0.293752 0.480169 0.377335 O\n0.583583 0.186417 0.206248 O\n0.206248 0.583583 0.186417 O\n0.019831 0.313583 0.897166 O\n0.916417 0.293752 0.313583 O\n0.019831 0.206248 0.122665 O\n0.813583 0.793752 0.416417 O\n0.186417 0.480169 0.602834 O\n0.602834 0.186417 0.480169 O\n0.206248 0.122665 0.019831 O\n0.122665 0.602834 0.916417 O\n0.416417 0.102834 0.622665 O\n0.622665 0.416417 0.102834 O\n0.706248 0.686417 0.083583 O\n0.519831 0.397166 0.813583 O\n0.686417 0.102834 0.980169 O\n0.877335 0.980169 0.793752 O\n0.622665 0.706248 0.519831 O\n0.102834 0.622665 0.416417 O\n0.877335 0.397166 0.083583 O\n0.793752 0.877335 0.980169 O\n0.397166 0.813583 0.519831 O\n0.686417 0.083583 0.706248 O\n0.813583 0.519831 0.397166 O\n0.980169 0.793752 0.877335 O\n0.083583 0.706248 0.686417 O\n0.980169 0.686417 0.102834 O\n0.793752 0.416417 0.813583 O\n0.416417 0.813583 0.793752 O\n0.706248 0.519831 0.622665 O\n0.083583 0.877335 0.397166 O\n0.397166 0.083583 0.877335 O\n0.102834 0.980169 0.686417 O\n0.519831 0.622665 0.706248 O\n0.313583 0.916417 0.293752 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mg",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Mg-O-Si",
"density": 4.0140449274953305,
"density_atomic": 0.1035184372088892,
"volume": 772.8091937725886,
"volume_molar": 5.817457181900805,
"formula_full": "Mg12 Co8 Si12 O48",
"formula_reduced": "Mg3Co2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -592.07529044,
"energy_per_atom": -7.4009411305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -545.99529044,
"band_gap": 2.5398,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005675,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.216000Z",
"spacegroup": 230
}
]
}