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{
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{
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"structure_string": "Cs4 K4 Cd6 O10\n1.0\n6.711651 0.000000 0.000000\n2.983521 8.954943 0.000000\n2.663639 3.288372 8.626313\nCs K Cd O\n4 4 6 10\ndirect\n0.049146 0.575109 0.649034 Cs\n0.610651 0.288049 0.754489 Cs\n0.389349 0.711951 0.245511 Cs\n0.950854 0.424891 0.350966 Cs\n0.056804 0.951831 0.694404 K\n0.241321 0.571423 0.977069 K\n0.758679 0.428577 0.022931 K\n0.943196 0.048169 0.305596 K\n0.598847 0.818884 0.503102 Cd\n0.126250 0.140415 0.908404 Cd\n0.432470 0.170203 0.170815 Cd\n0.873750 0.859585 0.091596 Cd\n0.401153 0.181116 0.496898 Cd\n0.567530 0.829797 0.829185 Cd\n0.817564 0.717711 0.980608 O\n0.435653 0.364250 0.258348 O\n0.182436 0.282289 0.019392 O\n0.319805 0.998547 0.404893 O\n0.680195 0.001453 0.595107 O\n0.110329 0.252878 0.654375 O\n0.564347 0.635750 0.741652 O\n0.889671 0.747122 0.345625 O\n0.767646 0.121859 0.039589 O\n0.232354 0.878141 0.960411 O\n",
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{
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{
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"C",
"O"
],
"chemical_system": "C-Cu-O",
"density": 1.8355585718795666,
"density_atomic": 0.05640770387160708,
"volume": 390.0176481225952,
"volume_molar": 10.676096253992808,
"formula_full": "Cu2 C4 O16",
"formula_reduced": "Cu(CO4)2",
"formula_anonymous": "AB2C8",
"energy": -141.03060265,
"energy_per_atom": -6.410481938636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.45460265,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1948063,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.602000Z",
"spacegroup": 14
},
{
"id": "mp-1175759",
"created_at": "2022-09-04T14:40:05.477488Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.012371 0.000000 0.000000\n-1.626413 4.856290 0.000000\n-0.084578 -0.049336 11.789854\nLi Mn Co O\n9 2 5 16\ndirect\n0.000000 0.500000 0.000000 Li\n0.499544 0.498896 0.128504 Li\n0.001281 0.499750 0.255262 Li\n0.495120 0.502832 0.386395 Li\n0.000000 0.500000 0.500000 Li\n0.504880 0.497168 0.613605 Li\n0.998719 0.500250 0.744738 Li\n0.500456 0.501104 0.871496 Li\n0.500000 0.000000 0.500000 Li\n0.998838 0.998860 0.875199 Mn\n0.001162 0.001140 0.124801 Mn\n0.500000 0.000000 0.000000 Co\n0.511011 0.008408 0.258743 Co\n0.008476 0.990714 0.381347 Co\n0.991524 0.009286 0.618653 Co\n0.488989 0.991592 0.741257 Co\n0.250678 0.780140 0.883709 O\n0.760365 0.783569 0.999693 O\n0.259663 0.788326 0.119481 O\n0.765399 0.771289 0.237026 O\n0.245082 0.764752 0.366779 O\n0.771826 0.761249 0.500492 O\n0.254939 0.769836 0.635581 O\n0.766288 0.771019 0.761382 O\n0.749322 0.219860 0.116291 O\n0.233712 0.228981 0.238618 O\n0.745061 0.230164 0.364419 O\n0.228174 0.238751 0.499508 O\n0.754918 0.235248 0.633221 O\n0.234601 0.228711 0.762974 O\n0.740337 0.211674 0.880519 O\n0.239635 0.216431 0.000307 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.183425369555706,
"density_atomic": 0.11150484268797747,
"volume": 286.98305139576024,
"volume_molar": 5.400788535123696,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.10728279,
"energy_per_atom": -6.5033525871875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.58928279,
"band_gap": 0.0693000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0001033,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.669000Z",
"spacegroup": 2
}
]
}