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{
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{
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{
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{
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"structure_string": "Al2 O1\n1.0\n0.000000 2.845710 2.845710\n2.845710 0.000000 2.845710\n2.845710 2.845710 0.000000\nAl O\n2 1\ndirect\n0.250000 0.250000 0.250000 Al\n0.750000 0.750000 0.750000 Al\n0.000000 0.000000 0.000000 O\n",
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{
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{
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"id": "mp-29380",
"created_at": "2022-09-04T14:39:07.288410Z",
"structure_string": "K16 Te16 As8\n1.0\n8.367508 0.000000 0.000000\n0.000000 9.222823 0.000000\n0.000000 0.000000 20.493696\nK Te As\n16 16 8\ndirect\n0.250000 0.419596 0.543421 K\n0.750000 0.580404 0.456579 K\n0.750000 0.919596 0.956579 K\n0.250000 0.080404 0.043421 K\n0.250000 0.498462 0.188204 K\n0.750000 0.501538 0.811796 K\n0.750000 0.998462 0.311796 K\n0.250000 0.001538 0.688204 K\n0.250000 0.603759 0.716436 K\n0.750000 0.396241 0.283564 K\n0.750000 0.103759 0.783564 K\n0.250000 0.896241 0.216436 K\n0.250000 0.925247 0.442562 K\n0.750000 0.074753 0.557438 K\n0.750000 0.425247 0.057438 K\n0.250000 0.574753 0.942562 K\n0.996713 0.238959 0.417982 Te\n0.496713 0.761041 0.582018 Te\n0.003287 0.738959 0.082018 Te\n0.503287 0.261041 0.917982 Te\n0.003287 0.761041 0.582018 Te\n0.503287 0.238959 0.417982 Te\n0.996713 0.261041 0.917982 Te\n0.496713 0.738959 0.082018 Te\n0.991970 0.180869 0.179146 Te\n0.491970 0.819131 0.820854 Te\n0.008030 0.680869 0.320854 Te\n0.508030 0.319131 0.679146 Te\n0.008030 0.819131 0.820854 Te\n0.508030 0.180869 0.179146 Te\n0.991970 0.319131 0.679146 Te\n0.491970 0.680869 0.320854 Te\n0.250000 0.312523 0.348967 As\n0.750000 0.687477 0.651033 As\n0.750000 0.812523 0.151033 As\n0.250000 0.187477 0.848967 As\n0.250000 0.573028 0.386786 As\n0.750000 0.426972 0.613214 As\n0.750000 0.073028 0.113214 As\n0.250000 0.926972 0.886786 As\n",
"nsites": 40,
"nelements": 3,
"elements": [
"K",
"Te",
"As"
],
"chemical_system": "As-K-Te",
"density": 3.4297109719494943,
"density_atomic": 0.025291797238445306,
"volume": 1581.5404347460603,
"volume_molar": 23.810647789180923,
"formula_full": "K16 Te16 As8",
"formula_reduced": "K2Te2As",
"formula_anonymous": "AB2C2",
"energy": -139.50940577,
"energy_per_atom": -3.48773514425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.75740577,
"band_gap": 0.9604,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0362141,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.242000Z",
"spacegroup": 62
},
{
"id": "mp-1201604",
"created_at": "2022-09-04T14:39:07.288087Z",
"structure_string": "Cd16 B8 O32\n1.0\n0.000000 7.072445 7.072445\n7.072445 0.000000 7.072445\n7.072445 7.072445 0.000000\nCd B O\n16 8 32\ndirect\n0.045400 0.454600 0.045400 Cd\n0.454600 0.045400 0.454600 Cd\n0.204600 0.795400 0.204600 Cd\n0.795400 0.204600 0.795400 Cd\n0.045400 0.045400 0.454600 Cd\n0.454600 0.454600 0.045400 Cd\n0.204600 0.204600 0.795400 Cd\n0.795400 0.795400 0.204600 Cd\n0.454600 0.045400 0.045400 Cd\n0.045400 0.454600 0.454600 Cd\n0.795400 0.204600 0.204600 Cd\n0.204600 0.795400 0.795400 Cd\n0.125000 0.625000 0.625000 Cd\n0.625000 0.125000 0.625000 Cd\n0.625000 0.625000 0.125000 Cd\n0.625000 0.625000 0.625000 Cd\n0.442688 0.852437 0.852437 B\n0.852437 0.442688 0.852437 B\n0.852437 0.852437 0.442688 B\n0.852437 0.852437 0.852437 B\n0.807312 0.397563 0.397563 B\n0.397563 0.807312 0.397563 B\n0.397563 0.397563 0.807312 B\n0.397563 0.397563 0.397563 B\n0.994879 0.717456 0.847425 O\n0.717456 0.994879 0.440241 O\n0.847425 0.440241 0.994879 O\n0.440241 0.847425 0.717456 O\n0.255121 0.532544 0.402575 O\n0.532544 0.255121 0.809759 O\n0.402575 0.809759 0.255121 O\n0.809759 0.402575 0.532544 O\n0.847425 0.994879 0.717456 O\n0.440241 0.717456 0.994879 O\n0.994879 0.847425 0.440241 O\n0.717456 0.440241 0.847425 O\n0.402575 0.255121 0.532544 O\n0.809759 0.532544 0.255121 O\n0.255121 0.402575 0.809759 O\n0.532544 0.809759 0.402575 O\n0.717456 0.847425 0.994879 O\n0.994879 0.440241 0.717456 O\n0.440241 0.994879 0.847425 O\n0.847425 0.717456 0.440241 O\n0.532544 0.402575 0.255121 O\n0.255121 0.809759 0.532544 O\n0.809759 0.255121 0.402575 O\n0.402575 0.532544 0.809759 O\n0.532015 0.155995 0.155995 O\n0.155995 0.532015 0.155995 O\n0.155995 0.155995 0.532015 O\n0.155995 0.155995 0.155995 O\n0.717985 0.094005 0.094005 O\n0.094005 0.717985 0.094005 O\n0.094005 0.094005 0.717985 O\n0.094005 0.094005 0.094005 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Cd",
"B",
"O"
],
"chemical_system": "B-Cd-O",
"density": 5.6258288570818955,
"density_atomic": 0.07914970399053901,
"volume": 707.520018100053,
"volume_molar": 7.608544891993334,
"formula_full": "Cd16 B8 O32",
"formula_reduced": "Cd2BO4",
"formula_anonymous": "AB2C4",
"energy": -323.54568539,
"energy_per_atom": -5.777601524821429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.66568539,
"band_gap": 1.2871,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008768,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.134000Z",
"spacegroup": 203
}
]
}