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"structure_string": "Co6 O4 F8\n1.0\n4.699984 0.000000 0.000000\n0.000000 5.657321 0.000000\n0.000000 0.384202 7.797560\nCo O F\n6 4 8\ndirect\n0.457508 0.846659 0.675878 Co\n0.542492 0.153341 0.324122 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.957508 0.653341 0.324122 Co\n0.042492 0.346659 0.675878 Co\n0.798601 0.963832 0.232742 O\n0.701399 0.463832 0.232742 O\n0.298601 0.536168 0.767258 O\n0.201399 0.036168 0.767258 O\n0.804452 0.300489 0.892699 F\n0.796725 0.636398 0.568313 F\n0.695548 0.800489 0.892699 F\n0.703275 0.136398 0.568313 F\n0.304452 0.199511 0.107301 F\n0.296725 0.863602 0.431687 F\n0.203275 0.363602 0.431687 F\n0.195548 0.699511 0.107301 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"O",
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],
"chemical_system": "Co-F-O",
"density": 4.56184945415248,
"density_atomic": 0.08681736068602507,
"volume": 207.331803889973,
"volume_molar": 6.936562816945184,
"formula_full": "Co6 O4 F8",
"formula_reduced": "Co3(OF2)2",
"formula_anonymous": "A2B3C4",
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"energy_per_atom": -6.139420212777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.23756383,
"band_gap": 0.1682999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 22.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.262000Z",
"spacegroup": 14
},
{
"id": "mp-1275789",
"created_at": "2022-09-04T14:40:58.527538Z",
"structure_string": "Co6 O4 F8\n1.0\n-0.000563 4.701108 0.000365\n-0.070080 0.000484 9.272487\n4.688398 -0.000599 -0.030683\nCo O F\n6 4 8\ndirect\n0.024155 0.662783 0.027578 Co\n0.524167 0.503876 0.472364 Co\n0.988861 0.340165 0.012676 Co\n0.488870 0.826497 0.487316 Co\n0.957372 0.006235 0.957457 Co\n0.457333 0.160437 0.542669 Co\n0.829705 0.488797 0.187995 O\n0.329709 0.677873 0.311941 O\n0.680226 0.995457 0.692839 O\n0.180237 0.171199 0.807211 O\n0.783687 0.164054 0.205050 F\n0.283655 0.002653 0.295003 F\n0.723859 0.672631 0.707196 F\n0.223789 0.494028 0.792687 F\n0.813950 0.842416 0.200683 F\n0.313997 0.324236 0.299275 F\n0.698196 0.326126 0.686863 F\n0.198232 0.840533 0.813197 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
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],
"chemical_system": "Co-F-O",
"density": 4.6281500581817285,
"density_atomic": 0.08807913916239918,
"volume": 204.36167032481814,
"volume_molar": 6.837193025804277,
"formula_full": "Co6 O4 F8",
"formula_reduced": "Co3(OF2)2",
"formula_anonymous": "A2B3C4",
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"is_magnetic": true,
"total_magnetization": 10.0011717,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.164000Z",
"spacegroup": 4
}
]
}