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"id": "mp-1201319",
"created_at": "2022-09-04T14:41:22.761336Z",
"structure_string": "Co4 C4 Br4 N16 O12\n1.0\n8.243940 0.000000 0.000000\n0.000000 4.505530 0.000000\n0.000000 0.000000 15.046411\nCo C Br N O\n4 4 4 16 12\ndirect\n0.385052 0.250000 0.615169 Co\n0.114948 0.250000 0.115169 Co\n0.614948 0.750000 0.384831 Co\n0.885052 0.750000 0.884831 Co\n0.730675 0.250000 0.546962 C\n0.769325 0.250000 0.046962 C\n0.269325 0.750000 0.453038 C\n0.230675 0.750000 0.953038 C\n0.083851 0.250000 0.714422 Br\n0.416149 0.250000 0.214422 Br\n0.916149 0.750000 0.285578 Br\n0.583851 0.750000 0.785578 Br\n0.481380 0.250000 0.718684 N\n0.018620 0.250000 0.218684 N\n0.518620 0.750000 0.281316 N\n0.981380 0.750000 0.781316 N\n0.202326 0.250000 0.986277 N\n0.297674 0.250000 0.486277 N\n0.797674 0.750000 0.013723 N\n0.702326 0.750000 0.513723 N\n0.241091 0.992362 0.652554 N\n0.258909 0.507638 0.152554 N\n0.758909 0.492362 0.347446 N\n0.741091 0.007638 0.847446 N\n0.758909 0.007638 0.347446 N\n0.741091 0.492362 0.847446 N\n0.241091 0.507638 0.652554 N\n0.258909 0.992362 0.152554 N\n0.868047 0.250000 0.521868 O\n0.631953 0.250000 0.021868 O\n0.131953 0.750000 0.478132 O\n0.368047 0.750000 0.978132 O\n0.630520 0.005862 0.561853 O\n0.869480 0.494138 0.061853 O\n0.369480 0.505862 0.438147 O\n0.130520 0.994138 0.938147 O\n0.369480 0.994138 0.438147 O\n0.130520 0.505862 0.938147 O\n0.630520 0.494138 0.561853 O\n0.869480 0.005862 0.061853 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Co",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-Co-N-O",
"density": 3.0291383690219997,
"density_atomic": 0.07157252891121009,
"volume": 558.8736434005614,
"volume_molar": 8.414039369030565,
"formula_full": "Co4 C4 Br4 N16 O12",
"formula_reduced": "CoCBrN4O3",
"formula_anonymous": "ABCD3E4",
"energy": -239.37222488,
"energy_per_atom": -5.984305622,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.80022488000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.4017712,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.883000Z",
"spacegroup": 62
}
]
}