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"structure_string": "Co6 O5 F7\n1.0\n3.413986 4.355246 0.000000\n-3.413986 4.355246 0.000000\n0.000000 2.421351 6.509033\nCo O F\n6 5 7\ndirect\n0.334190 0.665810 0.000000 Co\n0.296682 0.703318 0.500000 Co\n0.007802 0.330220 0.844317 Co\n0.989689 0.308439 0.332316 Co\n0.691561 0.010311 0.667684 Co\n0.669780 0.992198 0.155683 Co\n0.226892 0.571507 0.804473 O\n0.898055 0.218622 0.132919 O\n0.428493 0.773108 0.195527 O\n0.781378 0.101945 0.867081 O\n0.013738 0.986262 0.500000 O\n0.642425 0.357575 0.500000 F\n0.332245 0.033382 0.819786 F\n0.579110 0.908140 0.463942 F\n0.091860 0.420890 0.536058 F\n0.704963 0.655480 0.822515 F\n0.344520 0.295037 0.177485 F\n0.966618 0.667755 0.180214 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 4.860637899539939,
"density_atomic": 0.09299328932272036,
"volume": 193.56235413432347,
"volume_molar": 6.475887457965911,
"formula_full": "Co6 O5 F7",
"formula_reduced": "Co6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -111.24824889,
"energy_per_atom": -6.180458271666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.75124889,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.1347441,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.126000Z",
"spacegroup": 5
},
{
"id": "mp-752979",
"created_at": "2022-09-04T14:47:20.703734Z",
"structure_string": "Co6 O4 F8\n1.0\n3.475444 3.214286 0.000000\n-3.475444 3.214286 0.000000\n0.000000 0.193337 9.229221\nCo O F\n6 4 8\ndirect\n0.000000 0.000000 0.000000 Co\n0.034378 0.034378 0.331038 Co\n0.965622 0.965622 0.668962 Co\n0.501602 0.501602 0.155684 Co\n0.498398 0.498398 0.844316 Co\n0.500000 0.500000 0.500000 Co\n0.697786 0.697786 0.006740 O\n0.683062 0.683062 0.675305 O\n0.302214 0.302214 0.993260 O\n0.316938 0.316938 0.324695 O\n0.198446 0.811595 0.167812 F\n0.188405 0.801554 0.832188 F\n0.193249 0.806751 0.500000 F\n0.719277 0.719277 0.330114 F\n0.280723 0.280723 0.669886 F\n0.811595 0.198446 0.167812 F\n0.801554 0.188405 0.832188 F\n0.806751 0.193249 0.500000 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
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],
"chemical_system": "Co-F-O",
"density": 4.586876237746652,
"density_atomic": 0.08729364981392,
"volume": 206.20056600187758,
"volume_molar": 6.898715740305428,
"formula_full": "Co6 O4 F8",
"formula_reduced": "Co3(OF2)2",
"formula_anonymous": "A2B3C4",
"energy": -110.70019643999998,
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"energy_uncorrected": -94.42819644,
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"is_magnetic": true,
"total_magnetization": 21.9954854,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.051000Z",
"spacegroup": 12
}
]
}