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{
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"structure_string": "Li20 Sb4 S12 I8\n1.0\n7.615690 0.000000 0.000000\n0.000000 10.481058 0.000000\n0.000000 0.000000 13.580593\nLi Sb S I\n20 4 12 8\ndirect\n0.230700 0.061207 0.097774 Li\n0.269300 0.561207 0.402226 Li\n0.500000 0.313068 0.961538 Li\n0.730700 0.561207 0.402226 Li\n0.243227 0.304657 0.251656 Li\n0.769300 0.938793 0.902226 Li\n0.500000 0.686932 0.038462 Li\n0.756773 0.304657 0.251656 Li\n0.756773 0.695343 0.748344 Li\n0.269300 0.438793 0.597774 Li\n0.769300 0.061207 0.097774 Li\n0.256773 0.195343 0.751656 Li\n0.256773 0.804657 0.248344 Li\n0.243227 0.695343 0.748344 Li\n0.000000 0.186932 0.461538 Li\n0.230700 0.938793 0.902226 Li\n0.743227 0.804657 0.248344 Li\n0.743227 0.195343 0.751656 Li\n0.000000 0.813068 0.538462 Li\n0.730700 0.438793 0.597774 Li\n0.000000 0.300538 0.993463 Sb\n0.500000 0.800538 0.506537 Sb\n0.500000 0.199462 0.493463 Sb\n0.000000 0.699462 0.006537 Sb\n0.000000 0.798963 0.840358 S\n0.749183 0.671641 0.566952 S\n0.249183 0.171641 0.933048 S\n0.750817 0.171641 0.933048 S\n0.500000 0.701037 0.340358 S\n0.749183 0.328359 0.433048 S\n0.500000 0.298963 0.659642 S\n0.750817 0.828359 0.066952 S\n0.249183 0.828359 0.066952 S\n0.250817 0.671641 0.566952 S\n0.000000 0.201037 0.159642 S\n0.250817 0.328359 0.433048 S\n0.000000 0.429670 0.737505 I\n0.000000 0.941764 0.357766 I\n0.000000 0.058236 0.642234 I\n0.500000 0.070330 0.237505 I\n0.500000 0.929670 0.762495 I\n0.500000 0.558236 0.857766 I\n0.000000 0.570330 0.262495 I\n0.500000 0.441764 0.142234 I\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Sb",
"S",
"I"
],
"chemical_system": "I-Li-S-Sb",
"density": 3.103335930396204,
"density_atomic": 0.04059004760559833,
"volume": 1084.0095687380115,
"volume_molar": 14.83649592756182,
"formula_full": "Li20 Sb4 S12 I8",
"formula_reduced": "Li5SbS3I2",
"formula_anonymous": "AB2C3D5",
"energy": -172.46181021,
"energy_per_atom": -3.9195865956818183,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.39381021,
"band_gap": 2.5079,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022528,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.631000Z",
"spacegroup": 58
},
{
"id": "mp-1174576",
"created_at": "2022-09-04T14:44:27.001728Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.046819 0.000000 0.000000\n0.823771 5.087302 0.000000\n0.644458 2.413728 8.354080\nLi Mn Co O\n7 2 3 12\ndirect\n0.759497 0.245956 0.739690 Li\n0.249204 0.084132 0.915630 Li\n0.239314 0.418557 0.576298 Li\n0.760686 0.581443 0.423702 Li\n0.240503 0.754044 0.260310 Li\n0.750796 0.915868 0.084370 Li\n0.000000 0.000000 0.500000 Li\n0.997745 0.668722 0.830129 Mn\n0.002255 0.331278 0.169871 Mn\n0.500000 0.500000 0.000000 Co\n0.510617 0.166594 0.342492 Co\n0.489383 0.833406 0.657508 Co\n0.127077 0.002332 0.722718 O\n0.642630 0.851321 0.868323 O\n0.602477 0.203670 0.536489 O\n0.122711 0.376998 0.357955 O\n0.641467 0.523700 0.193297 O\n0.122603 0.680680 0.038399 O\n0.358533 0.476300 0.806703 O\n0.877397 0.319320 0.961601 O\n0.877289 0.623002 0.642045 O\n0.397523 0.796330 0.463511 O\n0.872923 0.997668 0.277282 O\n0.357370 0.148679 0.131677 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.081937179951627,
"density_atomic": 0.11189414518860859,
"volume": 214.48843422098304,
"volume_molar": 5.381998092794837,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -157.88687513,
"energy_per_atom": -6.578619797083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.39287513,
"band_gap": 1.2052,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999316,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.484000Z",
"spacegroup": 2
}
]
}