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"structure_string": "Co18 Te10 Pb12 O60\n1.0\n5.273941 -9.134734 0.000000\n5.273941 9.134734 0.000000\n0.000000 0.000000 13.822250\nCo Te Pb O\n18 10 12 60\ndirect\n0.333333 0.666667 0.380888 Co\n0.666667 0.333333 0.619112 Co\n0.666667 0.333333 0.880888 Co\n0.333333 0.666667 0.119112 Co\n0.169255 0.830745 0.750000 Co\n0.169255 0.338509 0.750000 Co\n0.661491 0.830745 0.750000 Co\n0.830745 0.169255 0.250000 Co\n0.338509 0.169255 0.250000 Co\n0.830745 0.661491 0.250000 Co\n0.000000 0.000000 0.250000 Co\n0.000000 0.000000 0.750000 Co\n0.007813 0.503907 0.750000 Co\n0.496093 0.503907 0.750000 Co\n0.496093 0.992187 0.750000 Co\n0.503907 0.007813 0.250000 Co\n0.503907 0.496093 0.250000 Co\n0.992187 0.496093 0.250000 Co\n0.333333 0.666667 0.596696 Te\n0.666667 0.333333 0.403304 Te\n0.666667 0.333333 0.096696 Te\n0.333333 0.666667 0.903304 Te\n0.166716 0.833284 0.250000 Te\n0.166716 0.333432 0.250000 Te\n0.666568 0.833284 0.250000 Te\n0.833284 0.166716 0.750000 Te\n0.333432 0.166716 0.750000 Te\n0.833284 0.666568 0.750000 Te\n0.266672 0.000000 0.500000 Pb\n0.000000 0.266672 0.500000 Pb\n0.733328 0.733328 0.500000 Pb\n0.733328 0.000000 0.000000 Pb\n0.000000 0.733328 0.000000 Pb\n0.266672 0.266672 0.000000 Pb\n0.389402 0.389402 0.500000 Pb\n0.610598 0.000000 0.500000 Pb\n0.000000 0.610598 0.500000 Pb\n0.610598 0.610598 0.000000 Pb\n0.389402 0.000000 0.000000 Pb\n0.000000 0.389402 0.000000 Pb\n0.334826 0.009820 0.671734 O\n0.990180 0.325006 0.671734 O\n0.674994 0.665174 0.671734 O\n0.009820 0.334826 0.328266 O\n0.325006 0.990180 0.328266 O\n0.665174 0.674994 0.328266 O\n0.665174 0.990180 0.171734 O\n0.009820 0.674994 0.171734 O\n0.325006 0.334826 0.171734 O\n0.990180 0.665174 0.828266 O\n0.674994 0.009820 0.828266 O\n0.334826 0.325006 0.828266 O\n0.170632 0.669071 0.662000 O\n0.330929 0.501561 0.662000 O\n0.498439 0.829368 0.662000 O\n0.669071 0.170632 0.338000 O\n0.501561 0.330929 0.338000 O\n0.829368 0.498439 0.338000 O\n0.829368 0.330929 0.162000 O\n0.669071 0.498439 0.162000 O\n0.501561 0.170632 0.162000 O\n0.330929 0.829368 0.838000 O\n0.498439 0.669071 0.838000 O\n0.170632 0.501561 0.838000 O\n0.168982 0.989556 0.172280 O\n0.010444 0.179426 0.172280 O\n0.820574 0.831018 0.172280 O\n0.989556 0.168982 0.827720 O\n0.179426 0.010444 0.827720 O\n0.831018 0.820574 0.827720 O\n0.831018 0.010444 0.672280 O\n0.989556 0.820574 0.672280 O\n0.179426 0.168982 0.672280 O\n0.010444 0.831018 0.327720 O\n0.820574 0.989556 0.327720 O\n0.168982 0.179426 0.327720 O\n0.326343 0.843378 0.170460 O\n0.156622 0.482965 0.170460 O\n0.517035 0.673657 0.170460 O\n0.843378 0.326343 0.829540 O\n0.482965 0.156622 0.829540 O\n0.673657 0.517035 0.829540 O\n0.673657 0.156622 0.670460 O\n0.843378 0.517035 0.670460 O\n0.482965 0.326343 0.670460 O\n0.156622 0.673657 0.329540 O\n0.517035 0.843378 0.329540 O\n0.326343 0.482965 0.329540 O\n0.347360 0.820442 0.502539 O\n0.179558 0.526918 0.502539 O\n0.473082 0.652640 0.502539 O\n0.820442 0.347360 0.497461 O\n0.526918 0.179558 0.497461 O\n0.652640 0.473082 0.497461 O\n0.652640 0.179558 0.002539 O\n0.820442 0.473082 0.002539 O\n0.526918 0.347360 0.002539 O\n0.179558 0.652640 0.997461 O\n0.473082 0.820442 0.997461 O\n0.347360 0.526918 0.997461 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Co-O-Pb-Te",
"density": 7.210651515887124,
"density_atomic": 0.07508619349450936,
"volume": 1331.8027635441722,
"volume_molar": 8.020303706620002,
"formula_full": "Co18 Te10 Pb12 O60",
"formula_reduced": "Co9Te5(PbO5)6",
"formula_anonymous": "A5B6C9D30",
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"formation_energy_per_atom": null,
"energy_uncorrected": -579.09317746,
"band_gap": 1.3596000000000004,
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"is_magnetic": true,
"total_magnetization": 54.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.434000Z",
"spacegroup": 182
},
{
"id": "mp-22745",
"created_at": "2022-09-04T14:40:32.379500Z",
"structure_string": "Co9 Se8\n1.0\n0.000000 5.170717 5.170717\n5.170717 0.000000 5.170717\n5.170717 5.170717 0.000000\nCo Se\n9 8\ndirect\n0.500000 0.500000 0.500000 Co\n0.876605 0.370184 0.876605 Co\n0.123395 0.123395 0.629816 Co\n0.629816 0.123395 0.123395 Co\n0.123395 0.123395 0.123395 Co\n0.370184 0.876605 0.876605 Co\n0.876605 0.876605 0.876605 Co\n0.876605 0.876605 0.370184 Co\n0.123395 0.629816 0.123395 Co\n0.750000 0.750000 0.750000 Se\n0.250000 0.250000 0.250000 Se\n0.263707 0.263707 0.736293 Se\n0.263707 0.736293 0.736293 Se\n0.736293 0.263707 0.263707 Se\n0.263707 0.736293 0.263707 Se\n0.736293 0.263707 0.736293 Se\n0.736293 0.736293 0.263707 Se\n",
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"elements": [
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],
"chemical_system": "Co-Se",
"density": 6.979147171934806,
"density_atomic": 0.061484637791818196,
"volume": 276.49182967557795,
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"formula_full": "Co9 Se8",
"formula_reduced": "Co9Se8",
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"updated_at": "2021-11-28T01:34:53.352000Z",
"spacegroup": 225
}
]
}