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"id": "mp-28829",
"created_at": "2022-09-04T14:47:11.896818Z",
"structure_string": "Li8 Zn4 Br16\n1.0\n6.529074 0.000000 0.000000\n0.000000 7.980337 0.000000\n0.000000 0.000000 13.814962\nLi Zn Br\n8 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.994816 0.750000 0.265289 Li\n0.494816 0.250000 0.234711 Li\n0.005184 0.250000 0.734711 Li\n0.505184 0.750000 0.765289 Li\n0.589000 0.750000 0.087610 Zn\n0.089000 0.250000 0.412390 Zn\n0.411000 0.250000 0.912390 Zn\n0.911000 0.750000 0.587610 Zn\n0.219790 0.750000 0.089349 Br\n0.719790 0.250000 0.410651 Br\n0.780210 0.250000 0.910651 Br\n0.280210 0.750000 0.589349 Br\n0.749635 0.750000 0.426472 Br\n0.249635 0.250000 0.073528 Br\n0.250365 0.250000 0.573528 Br\n0.750365 0.750000 0.926472 Br\n0.750335 0.991445 0.166376 Br\n0.250335 0.008555 0.333624 Br\n0.249665 0.491445 0.833624 Br\n0.749665 0.508555 0.666376 Br\n0.249665 0.008555 0.833624 Br\n0.749665 0.991445 0.666376 Br\n0.750335 0.508555 0.166376 Br\n0.250335 0.491445 0.333624 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Zn",
"Br"
],
"chemical_system": "Br-Li-Zn",
"density": 3.680935683306175,
"density_atomic": 0.03889873823905304,
"volume": 719.8176924898023,
"volume_molar": 15.48158380611423,
"formula_full": "Li8 Zn4 Br16",
"formula_reduced": "Li2ZnBr4",
"formula_anonymous": "AB2C4",
"energy": -90.60648079,
"energy_per_atom": -3.2359457425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.06248079,
"band_gap": 3.7443,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0019648,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.537000Z",
"spacegroup": 62
},
{
"id": "mp-1175624",
"created_at": "2022-09-04T14:47:05.395578Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.884552 0.000000 0.000000\n-2.860389 -5.924446 0.000000\n-2.932896 0.145456 -8.248388\nLi Mn Co O\n9 2 5 16\ndirect\n0.741188 0.753952 0.241742 Li\n0.246454 0.993692 0.498173 Li\n0.255647 0.752518 0.247427 Li\n0.753546 0.006308 0.501827 Li\n0.744353 0.247482 0.752573 Li\n0.258812 0.246048 0.758258 Li\n0.252215 0.497005 0.001757 Li\n0.747785 0.502995 0.998243 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500259 0.239884 0.244826 Co\n0.499741 0.760116 0.755174 Co\n0.987985 0.245586 0.243014 Co\n0.500000 0.500000 0.500000 Co\n0.012015 0.754414 0.756986 Co\n0.121689 0.008428 0.235928 O\n0.650275 0.271245 0.500208 O\n0.626791 0.017049 0.255222 O\n0.119985 0.268333 0.489957 O\n0.126404 0.510718 0.736147 O\n0.618592 0.515508 0.736298 O\n0.649745 0.766079 0.995237 O\n0.110219 0.761273 0.986984 O\n0.381408 0.484492 0.263702 O\n0.880015 0.731667 0.510043 O\n0.873596 0.489282 0.263853 O\n0.349725 0.728755 0.499792 O\n0.373209 0.982951 0.744778 O\n0.878311 0.991572 0.764072 O\n0.889781 0.238727 0.013016 O\n0.350255 0.233921 0.004763 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.175015024911859,
"density_atomic": 0.11128067371790608,
"volume": 287.5611634156642,
"volume_molar": 5.411668134995289,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.01955616,
"energy_per_atom": -6.53186113,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.50155616,
"band_gap": 1.2252999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.538000Z",
"spacegroup": 2
}
]
}