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"id": "mp-555884",
"created_at": "2022-09-04T14:44:04.353437Z",
"structure_string": "Er4 Cu4 Te8 Cl4 O24\n1.0\n14.956528 0.000000 0.000000\n0.000000 5.418769 0.000000\n0.000000 1.561106 9.149368\nEr Cu Te Cl O\n4 4 8 4 24\ndirect\n0.413440 0.745653 0.025665 Er\n0.913440 0.254347 0.474335 Er\n0.586560 0.254347 0.974335 Er\n0.086560 0.745653 0.525665 Er\n0.775546 0.272322 0.174050 Cu\n0.275546 0.727678 0.325950 Cu\n0.724454 0.272322 0.674050 Cu\n0.224454 0.727678 0.825950 Cu\n0.348000 0.254746 0.781176 Te\n0.652000 0.745254 0.218824 Te\n0.587239 0.780058 0.705570 Te\n0.152000 0.254746 0.281176 Te\n0.087239 0.219942 0.794430 Te\n0.848000 0.745254 0.718824 Te\n0.412761 0.219942 0.294430 Te\n0.912761 0.780058 0.205570 Te\n0.895611 0.269912 0.944570 Cl\n0.104389 0.730088 0.055430 Cl\n0.604389 0.269912 0.444570 Cl\n0.395611 0.730088 0.555430 Cl\n0.017548 0.372998 0.633590 O\n0.639088 0.038787 0.795529 O\n0.482452 0.372998 0.133590 O\n0.517548 0.627002 0.866410 O\n0.678145 0.532137 0.773877 O\n0.787969 0.016277 0.594214 O\n0.674633 0.498053 0.098589 O\n0.825367 0.498053 0.598589 O\n0.860912 0.038787 0.295529 O\n0.325367 0.501947 0.901411 O\n0.712031 0.016277 0.094214 O\n0.287969 0.983723 0.905786 O\n0.321855 0.467863 0.226123 O\n0.178145 0.467863 0.726123 O\n0.360912 0.961213 0.204471 O\n0.956193 0.878041 0.626197 O\n0.139088 0.961213 0.704471 O\n0.456193 0.121959 0.873803 O\n0.821855 0.532137 0.273877 O\n0.543807 0.878041 0.126197 O\n0.212031 0.983723 0.405786 O\n0.982452 0.627002 0.366410 O\n0.043807 0.121959 0.373803 O\n0.174633 0.501947 0.401411 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Er",
"Cu",
"Te",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-Er-O-Te",
"density": 5.53084460597223,
"density_atomic": 0.05933762432561508,
"volume": 741.5194069541797,
"volume_molar": 10.148941465794984,
"formula_full": "Er4 Cu4 Te8 Cl4 O24",
"formula_reduced": "ErCuTe2ClO6",
"formula_anonymous": "ABCD2E6",
"energy": -274.02690485,
"energy_per_atom": -6.227884201136363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.08290485,
"band_gap": 0.3927,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0024459,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.044000Z",
"spacegroup": 14
},
{
"id": "mp-1174745",
"created_at": "2022-09-04T14:44:04.394907Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.906744 0.000000 0.000000\n-0.127829 9.799320 0.000000\n-1.346685 -4.067583 8.855441\nLi Mn Co O\n8 2 4 14\ndirect\n0.090341 0.775559 0.148147 Li\n0.783367 0.624995 0.551878 Li\n0.508020 0.503553 0.012829 Li\n0.205730 0.361334 0.425573 Li\n0.916851 0.225765 0.860235 Li\n0.627417 0.080552 0.286970 Li\n0.363414 0.925635 0.712912 Li\n0.142739 0.573939 0.281468 Li\n0.001097 0.003089 0.002319 Mn\n0.723183 0.847298 0.421297 Mn\n0.423975 0.710293 0.853086 Co\n0.848995 0.428946 0.714095 Co\n0.578921 0.309513 0.159380 Co\n0.283911 0.142848 0.575487 Co\n0.526418 0.905007 0.062215 O\n0.254610 0.762691 0.493005 O\n0.958572 0.604597 0.916588 O\n0.673105 0.452020 0.347491 O\n0.376796 0.321851 0.776388 O\n0.094327 0.170794 0.194987 O\n0.834293 0.032377 0.629006 O\n0.625850 0.695712 0.230724 O\n0.316535 0.534250 0.648541 O\n0.038974 0.382641 0.072628 O\n0.726021 0.245714 0.509916 O\n0.474661 0.094933 0.938573 O\n0.201711 0.954955 0.369440 O\n0.900165 0.829141 0.804824 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.115337496382213,
"density_atomic": 0.11100565732147147,
"volume": 252.23939640222326,
"volume_molar": 5.425075536970094,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -182.39453216,
"energy_per_atom": -6.514090434285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.88853216,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0001395,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.895000Z",
"spacegroup": 1
}
]
}