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"id": "mp-826679",
"created_at": "2022-09-04T14:48:29.466925Z",
"structure_string": "Li20 Mn4 Cr12 O32\n1.0\n8.682046 0.000000 0.000000\n0.000000 8.682046 0.000000\n0.000000 0.000000 8.395280\nLi Mn Cr O\n20 4 12 32\ndirect\n0.950949 0.801934 0.056815 Li\n0.147192 0.852808 0.250000 Li\n0.389397 0.866756 0.483039 Li\n0.633244 0.889397 0.733039 Li\n0.198066 0.049051 0.443185 Li\n0.801934 0.950949 0.943185 Li\n0.366756 0.110603 0.233039 Li\n0.610603 0.133244 0.983039 Li\n0.852808 0.147192 0.750000 Li\n0.049051 0.198066 0.556815 Li\n0.549051 0.301934 0.193185 Li\n0.866756 0.389397 0.516961 Li\n0.110603 0.366756 0.766961 Li\n0.352808 0.352808 0.000000 Li\n0.301934 0.549051 0.806815 Li\n0.698066 0.450949 0.306815 Li\n0.647192 0.647192 0.500000 Li\n0.889397 0.633244 0.266961 Li\n0.133244 0.610603 0.016961 Li\n0.450949 0.698066 0.693185 Li\n0.880625 0.880625 0.500000 Mn\n0.119375 0.119375 0.000000 Mn\n0.619375 0.380625 0.750000 Mn\n0.380625 0.619375 0.250000 Mn\n0.129070 0.870930 0.750000 Cr\n0.626123 0.878808 0.247286 Cr\n0.373877 0.121192 0.747286 Cr\n0.870930 0.129070 0.250000 Cr\n0.873877 0.378808 0.002714 Cr\n0.370930 0.370930 0.500000 Cr\n0.629070 0.629070 0.000000 Cr\n0.126123 0.621192 0.502714 Cr\n0.378808 0.873877 0.997286 Cr\n0.621192 0.126123 0.497286 Cr\n0.121192 0.373877 0.252714 Cr\n0.878808 0.626123 0.752714 Cr\n0.386055 0.877606 0.240287 O\n0.893186 0.862507 0.759675 O\n0.612737 0.866383 0.004728 O\n0.133245 0.854085 0.506015 O\n0.366383 0.887263 0.754728 O\n0.862507 0.893186 0.240325 O\n0.622394 0.886055 0.490287 O\n0.145915 0.866755 0.993985 O\n0.854085 0.133245 0.493985 O\n0.377606 0.113945 0.990287 O\n0.137493 0.106814 0.740325 O\n0.633617 0.112737 0.254728 O\n0.866755 0.145915 0.006015 O\n0.387263 0.133617 0.504728 O\n0.106814 0.137493 0.259675 O\n0.613945 0.122394 0.740287 O\n0.113945 0.377606 0.009713 O\n0.606814 0.362507 0.490325 O\n0.366755 0.354085 0.743985 O\n0.887263 0.366383 0.245272 O\n0.637493 0.393186 0.009675 O\n0.133617 0.387263 0.495272 O\n0.877606 0.386055 0.759713 O\n0.354085 0.366755 0.256015 O\n0.645915 0.633245 0.756015 O\n0.122394 0.613945 0.259713 O\n0.866383 0.612737 0.995272 O\n0.362507 0.606814 0.509675 O\n0.112737 0.633617 0.745272 O\n0.633245 0.645915 0.243985 O\n0.393186 0.637493 0.990325 O\n0.886055 0.622394 0.509713 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.9216376402098643,
"density_atomic": 0.1074557258994354,
"volume": 632.8187672720127,
"volume_molar": 5.604299547179031,
"formula_full": "Li20 Mn4 Cr12 O32",
"formula_reduced": "Li5MnCr3O8",
"formula_anonymous": "AB3C5D8",
"energy": -501.9083443100001,
"energy_per_atom": -7.381005063382354,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -449.26434431,
"band_gap": 0.2468000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 55.9847423,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:49.736000Z",
"spacegroup": 92
},
{
"id": "mp-8267",
"created_at": "2022-09-04T14:46:10.976895Z",
"structure_string": "K2 P2 S6\n1.0\n-3.503191 4.346654 4.641673\n3.503191 -4.346654 4.641673\n3.503191 4.346654 -4.641673\nK P S\n2 2 6\ndirect\n0.251087 0.000000 0.251087 K\n0.748913 0.000000 0.748913 K\n0.339919 0.339919 0.000000 P\n0.660081 0.660081 0.000000 P\n0.229975 0.987646 0.757671 S\n0.770025 0.527696 0.757671 S\n0.319648 0.500000 0.819648 S\n0.680352 0.500000 0.180352 S\n0.770025 0.012354 0.242329 S\n0.229975 0.472304 0.242329 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"P",
"S"
],
"chemical_system": "K-P-S",
"density": 1.9531333480104296,
"density_atomic": 0.03537093819831129,
"volume": 282.717974398469,
"volume_molar": 17.025674372096567,
"formula_full": "K2 P2 S6",
"formula_reduced": "KPS3",
"formula_anonymous": "ABC3",
"energy": -47.49104455999999,
"energy_per_atom": -4.7491044559999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.47304455999999,
"band_gap": 1.7149,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006244,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:20.920000Z",
"spacegroup": 71
}
]
}