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"structure_string": "Li9 Mn7 O16\n1.0\n5.996108 0.000000 0.000000\n-0.444134 6.040498 0.000000\n-0.053630 -0.122458 8.191671\nLi Mn O\n9 7 16\ndirect\n0.253483 0.743628 0.745624 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.254991 0.256368 0.743940 Li\n0.746517 0.256372 0.254376 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.745009 0.743632 0.256060 Li\n0.500000 0.500000 0.500000 Li\n0.743547 0.750139 0.747375 Mn\n0.500000 0.000000 0.500000 Mn\n0.256453 0.249861 0.252625 Mn\n0.000000 0.000000 0.000000 Mn\n0.743156 0.258085 0.747032 Mn\n0.256844 0.741915 0.252968 Mn\n0.000000 0.500000 0.000000 Mn\n0.979728 0.997071 0.760850 O\n0.723335 0.778024 0.511889 O\n0.240041 0.734712 0.012918 O\n0.995501 0.486460 0.755768 O\n0.475771 0.496880 0.249106 O\n0.241022 0.234092 0.011317 O\n0.740660 0.235682 0.512107 O\n0.499536 0.982872 0.263587 O\n0.524229 0.503120 0.750894 O\n0.276665 0.221976 0.488111 O\n0.759959 0.265288 0.987082 O\n0.500464 0.017128 0.736413 O\n0.020272 0.002929 0.239150 O\n0.758978 0.765908 0.988683 O\n0.259340 0.764318 0.487893 O\n0.004499 0.513540 0.244232 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.934645549057647,
"density_atomic": 0.10785375881311479,
"volume": 296.69805069518696,
"volume_molar": 5.5836169515751,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -228.73803661,
"energy_per_atom": -7.1480636440625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.07003661,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0013472,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.728000Z",
"spacegroup": 2
},
{
"id": "mp-1175289",
"created_at": "2022-09-04T14:45:29.391958Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n3.012285 0.000000 0.000000\n0.133269 5.087293 0.000000\n0.853801 0.644703 14.493413\nLi Mn Co O\n7 4 1 12\ndirect\n0.999790 0.335171 0.165383 Li\n0.498631 0.159339 0.332169 Li\n0.012921 0.007808 0.508276 Li\n0.506893 0.851360 0.668682 Li\n0.983264 0.658285 0.828721 Li\n0.497280 0.501421 0.997282 Li\n0.002294 0.324114 0.667427 Li\n0.979204 0.002184 0.994839 Mn\n0.514825 0.493367 0.508143 Mn\n0.499552 0.833938 0.165822 Mn\n0.020111 0.670189 0.336619 Mn\n0.485869 0.171708 0.822615 Co\n0.513116 0.145927 0.081878 O\n0.036836 0.985257 0.250925 O\n0.551849 0.811086 0.417111 O\n0.990469 0.641916 0.574122 O\n0.498751 0.470243 0.758646 O\n0.959524 0.309626 0.915110 O\n0.477573 0.519252 0.250512 O\n0.038608 0.365447 0.426453 O\n0.500474 0.187013 0.577694 O\n0.011404 0.003401 0.756174 O\n0.459988 0.864825 0.914687 O\n0.960774 0.687124 0.080711 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.8822617786400024,
"density_atomic": 0.10805820855388974,
"volume": 222.10251605301187,
"volume_molar": 5.573052561755822,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -164.68826191,
"energy_per_atom": -6.862010912916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.13426191,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.5836166,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.241000Z",
"spacegroup": 1
}
]
}