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{
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"structure_string": "Ca4 Mo8 O16\n1.0\n3.241020 0.000000 0.000000\n0.000000 9.594305 0.000000\n0.000000 0.000000 11.404250\nCa Mo O\n4 8 16\ndirect\n0.250000 0.739162 0.843744 Ca\n0.750000 0.260838 0.156256 Ca\n0.250000 0.239162 0.656256 Ca\n0.750000 0.760838 0.343744 Ca\n0.750000 0.911486 0.601480 Mo\n0.250000 0.588514 0.101480 Mo\n0.750000 0.411486 0.898520 Mo\n0.250000 0.088514 0.398520 Mo\n0.250000 0.058872 0.883416 Mo\n0.750000 0.941128 0.116584 Mo\n0.250000 0.558872 0.616584 Mo\n0.750000 0.441128 0.383416 Mo\n0.750000 0.413261 0.574859 O\n0.250000 0.586739 0.425141 O\n0.750000 0.913261 0.925141 O\n0.250000 0.086739 0.074859 O\n0.750000 0.533240 0.213493 O\n0.250000 0.466760 0.786507 O\n0.750000 0.033240 0.286507 O\n0.250000 0.966760 0.713493 O\n0.750000 0.121803 0.529054 O\n0.250000 0.878197 0.470946 O\n0.750000 0.621803 0.970946 O\n0.250000 0.378197 0.029054 O\n0.250000 0.300676 0.325288 O\n0.750000 0.699324 0.674712 O\n0.750000 0.199324 0.825288 O\n0.250000 0.800676 0.174712 O\n",
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{
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"id": "mp-1520860",
"created_at": "2022-09-04T14:45:52.966239Z",
"structure_string": "K4 La4 Tb4 Bi4 O24\n1.0\n8.600880 0.000000 0.000000\n0.000000 8.484848 0.000000\n0.000000 0.000000 8.598177\nK La Tb Bi O\n4 4 4 4 24\ndirect\n-0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.000000 0.500000 La\n-0.000000 0.500000 0.000000 La\n-0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 La\n0.250000 0.250000 0.250000 Tb\n0.750000 0.750000 0.250000 Tb\n0.750000 0.250000 0.750000 Tb\n0.250000 0.750000 0.750000 Tb\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.993135 0.207410 0.260934 O\n0.006865 0.792590 0.260934 O\n0.006865 0.207410 0.739066 O\n0.993135 0.792590 0.739066 O\n0.274908 0.993307 0.209983 O\n0.274908 0.006693 0.790017 O\n0.725093 0.006693 0.209983 O\n0.725093 0.993307 0.790017 O\n0.189030 0.282417 0.994003 O\n0.810970 0.282417 0.005997 O\n0.189030 0.717583 0.005997 O\n0.810970 0.717583 0.994003 O\n0.506865 0.292590 0.239066 O\n0.493135 0.707410 0.239066 O\n0.493135 0.292590 0.760934 O\n0.506865 0.707410 0.760934 O\n0.225093 0.506693 0.290017 O\n0.225093 0.493307 0.709983 O\n0.774907 0.493307 0.290017 O\n0.774907 0.506693 0.709983 O\n0.310970 0.217583 0.505997 O\n0.689030 0.217583 0.494003 O\n0.310970 0.782417 0.494003 O\n0.689030 0.782417 0.505997 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"La",
"Tb",
"Bi",
"O"
],
"chemical_system": "Bi-K-La-O-Tb",
"density": 6.794963584124878,
"density_atomic": 0.06374801337992843,
"volume": 627.470534047957,
"volume_molar": 9.446789696972925,
"formula_full": "K4 La4 Tb4 Bi4 O24",
"formula_reduced": "KLaTbBiO6",
"formula_anonymous": "ABCDE6",
"energy": -284.38101576,
"energy_per_atom": -7.109525394,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.89301576,
"band_gap": 1.7048,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.754000Z",
"spacegroup": 48
}
]
}