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{
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{
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{
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{
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{
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"structure_string": "Ca4 Bi8 O16\n1.0\n6.126654 0.000006 -0.000022\n0.000004 6.890123 0.000018\n-0.000018 0.000026 12.008912\nCa Bi O\n4 8 16\ndirect\n0.860953 0.249999 0.749997 Ca\n0.139056 0.749998 0.249997 Ca\n0.510180 0.249995 0.249999 Ca\n0.489821 0.749997 0.750001 Ca\n0.498554 0.749997 0.463353 Bi\n0.498565 0.749997 0.036653 Bi\n0.501422 0.250002 0.536655 Bi\n0.501430 0.250004 0.963353 Bi\n0.999994 0.500004 0.499989 Bi\n0.000002 0.999998 0.000003 Bi\n0.999993 0.999995 0.499989 Bi\n0.000005 0.500007 0.000003 Bi\n0.875032 0.750004 0.385125 O\n0.875034 0.750001 0.114867 O\n0.124977 0.250001 0.614863 O\n0.124978 0.249997 0.885128 O\n0.225272 0.750000 0.594629 O\n0.225265 0.750003 0.905371 O\n0.774750 0.250001 0.405369 O\n0.774744 0.250006 0.094631 O\n0.675868 0.489274 0.623930 O\n0.675886 0.010720 0.876076 O\n0.324111 0.989283 0.376081 O\n0.324125 0.510719 0.123925 O\n0.324109 0.510720 0.376081 O\n0.324125 0.989280 0.123929 O\n0.675867 0.010721 0.623931 O\n0.675880 0.489277 0.876076 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Bi",
"O"
],
"chemical_system": "Bi-Ca-O",
"density": 6.839996558691904,
"density_atomic": 0.05523368765475967,
"volume": 506.9370014729978,
"volume_molar": 10.903021354724,
"formula_full": "Ca4 Bi8 O16",
"formula_reduced": "Ca(BiO2)2",
"formula_anonymous": "AB2C4",
"energy": -173.29388892999998,
"energy_per_atom": -6.189067461785713,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.30188893,
"band_gap": 1.0016999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000734,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.106000Z",
"spacegroup": 59
},
{
"id": "mp-1034325",
"created_at": "2022-09-04T14:46:41.677377Z",
"structure_string": "Mg14 Cd1 Sn1 O16\n1.0\n8.748821 0.000000 0.000000\n0.000000 8.776880 0.000000\n0.000000 0.000000 4.412389\nMg Cd Sn O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.254896 0.500000 Mg\n0.000000 0.745104 0.500000 Mg\n0.500000 0.250942 0.500000 Mg\n0.500000 0.749058 0.500000 Mg\n0.259520 0.000000 0.500000 Mg\n0.255959 0.500000 0.500000 Mg\n0.740479 0.000000 0.500000 Mg\n0.744041 0.500000 0.500000 Mg\n0.258111 0.252627 0.000000 Mg\n0.258111 0.747373 0.000000 Mg\n0.741889 0.252627 -0.000000 Mg\n0.741889 0.747373 0.000000 Mg\n0.000000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Sn\n0.272344 0.000000 0.000000 O\n0.269007 0.500000 0.000000 O\n0.727656 0.000000 0.000000 O\n0.730993 0.500000 0.000000 O\n0.249582 0.250316 0.500000 O\n0.249582 0.749684 0.500000 O\n0.750418 0.250316 0.500000 O\n0.750418 0.749684 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.254654 0.000000 O\n0.000000 0.745346 0.000000 O\n0.500000 0.250972 -0.000000 O\n0.500000 0.749028 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Cd",
"Sn",
"O"
],
"chemical_system": "Cd-Mg-O-Sn",
"density": 4.055004739197707,
"density_atomic": 0.09444663592526358,
"volume": 338.8156675619645,
"volume_molar": 6.376236380473488,
"formula_full": "Mg14 Cd1 Sn1 O16",
"formula_reduced": "Mg14CdSnO16",
"formula_anonymous": "ABC14D16",
"energy": -193.51250949,
"energy_per_atom": -6.0472659215625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.52050949,
"band_gap": 3.5546000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.023000Z",
"spacegroup": 47
}
]
}