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{
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{
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{
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"created_at": "2022-09-04T14:47:06.052432Z",
"structure_string": "Ba6 Br4 O4\n1.0\n8.200696 0.000000 0.000000\n0.000000 7.598811 0.000000\n0.000000 3.307295 7.172353\nBa Br O\n6 4 4\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.875319 0.591224 0.776460 Ba\n0.375319 0.408776 0.723540 Ba\n0.624681 0.591224 0.276460 Ba\n0.124681 0.408776 0.223540 Ba\n0.351383 0.814683 0.927331 Br\n0.148617 0.814683 0.427331 Br\n0.851383 0.185317 0.572669 Br\n0.648617 0.185317 0.072669 Br\n0.609978 0.660177 0.566425 O\n0.109978 0.339823 0.933575 O\n0.890022 0.660177 0.066425 O\n0.390022 0.339823 0.433575 O\n",
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{
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"id": "mp-760346",
"created_at": "2022-09-04T14:47:06.227499Z",
"structure_string": "Li4 Co8 O2 F16\n1.0\n6.855596 0.000000 0.000000\n1.351626 7.696760 0.000000\n3.284538 2.417037 7.335375\nLi Co O F\n4 8 2 16\ndirect\n0.236748 0.235932 0.629379 Li\n0.387155 0.736751 0.087679 Li\n0.612845 0.263249 0.912321 Li\n0.763252 0.764068 0.370621 Li\n0.676981 0.407352 0.249575 Co\n0.213374 0.900235 0.457953 Co\n0.946389 0.873720 0.915271 Co\n0.860962 0.605205 0.767039 Co\n0.139038 0.394795 0.232961 Co\n0.053611 0.126280 0.084729 Co\n0.786626 0.099765 0.542047 Co\n0.323019 0.592648 0.750425 Co\n0.083966 0.775237 0.716589 O\n0.916034 0.224763 0.283411 O\n0.828086 0.947779 0.142216 F\n0.471738 0.754906 0.479508 F\n0.782183 0.355717 0.002073 F\n0.378064 0.494948 0.258105 F\n0.141034 0.449468 0.693700 F\n0.234301 0.905564 0.216134 F\n0.180860 0.161447 0.457030 F\n0.306488 0.288188 0.012909 F\n0.693512 0.711812 0.987091 F\n0.819140 0.838553 0.542970 F\n0.765699 0.094436 0.783866 F\n0.858966 0.550532 0.306300 F\n0.621936 0.505052 0.741895 F\n0.217817 0.644283 0.997927 F\n0.528262 0.245094 0.520492 F\n0.171914 0.052221 0.857784 F\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 3.583154731891305,
"density_atomic": 0.07750786471885796,
"volume": 387.05749550472245,
"volume_molar": 7.769715733808353,
"formula_full": "Li4 Co8 O2 F16",
"formula_reduced": "Li2Co4OF8",
"formula_anonymous": "AB2C4D8",
"energy": -174.99236754,
"energy_per_atom": -5.833078918,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.12236754,
"band_gap": 2.5456,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.724000Z",
"spacegroup": 2
}
]
}