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{
"id": "mp-1215338",
"created_at": "2022-09-04T14:47:39.847082Z",
"structure_string": "Zr1 Al5 Cu7\n1.0\n0.000000 0.000000 5.014568\n-4.249538 4.275223 2.507283\n-4.249538 -4.275223 -2.507283\nZr Al Cu\n1 5 7\ndirect\n0.999719 0.000281 0.999719 Zr\n0.659545 0.340455 0.659545 Al\n0.345872 0.654128 0.345872 Al\n0.005029 0.335079 0.345137 Al\n0.005029 0.654863 0.664921 Al\n0.698802 0.801198 0.198802 Al\n0.502112 0.996967 0.500018 Cu\n0.000939 0.996967 0.500018 Cu\n0.502112 0.499982 0.003033 Cu\n0.000939 0.499982 0.003033 Cu\n0.282086 0.217914 0.782086 Cu\n0.498908 0.780678 0.778494 Cu\n0.498908 0.221506 0.219322 Cu\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Zr",
"Al",
"Cu"
],
"chemical_system": "Al-Cu-Zr",
"density": 6.114734917391132,
"density_atomic": 0.07134759553956946,
"volume": 182.20656073532547,
"volume_molar": 8.440565816489377,
"formula_full": "Zr1 Al5 Cu7",
"formula_reduced": "ZrAl5Cu7",
"formula_anonymous": "AB5C7",
"energy": -59.75963836,
"energy_per_atom": -4.596895258461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.75963836,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043418,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.676000Z",
"spacegroup": 44
},
{
"id": "mp-1193713",
"created_at": "2022-09-04T14:47:39.457750Z",
"structure_string": "K4 Te2 S2 O20\n1.0\n6.252156 0.000000 0.000000\n2.804639 6.359489 0.000000\n1.801007 1.640860 12.440308\nK Te S O\n4 2 2 20\ndirect\n0.919047 0.904636 0.353506 K\n0.080953 0.095364 0.646494 K\n0.685759 0.602946 0.138980 K\n0.314241 0.397054 0.861020 K\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.250994 0.294033 0.248300 S\n0.749006 0.705967 0.751700 S\n0.915031 0.303005 0.987301 O\n0.084969 0.696995 0.012699 O\n0.282507 0.921778 0.070998 O\n0.717493 0.078222 0.929002 O\n0.838995 0.938739 0.135166 O\n0.161005 0.061261 0.864834 O\n0.789251 0.276418 0.461306 O\n0.210749 0.723582 0.538694 O\n0.704524 0.654463 0.485856 O\n0.295476 0.345537 0.514144 O\n0.472441 0.642158 0.354480 O\n0.527559 0.357842 0.645520 O\n0.405256 0.352466 0.158276 O\n0.594744 0.647534 0.841724 O\n0.411260 0.147825 0.329851 O\n0.588740 0.852175 0.670149 O\n0.111942 0.191240 0.212552 O\n0.888058 0.808760 0.787448 O\n0.084546 0.493112 0.288558 O\n0.915454 0.506888 0.711442 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"Te",
"S",
"O"
],
"chemical_system": "K-O-S-Te",
"density": 2.6712922823094485,
"density_atomic": 0.05660761692689464,
"volume": 494.6330815543839,
"volume_molar": 10.638393005975214,
"formula_full": "K4 Te2 S2 O20",
"formula_reduced": "K2TeSO10",
"formula_anonymous": "ABC2D10",
"energy": -150.58714971,
"energy_per_atom": -5.378112489642858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.84714971,
"band_gap": 0.0417,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0072557,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.661000Z",
"spacegroup": 2
}
]
}