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{
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{
"id": "mp-558302",
"created_at": "2022-09-04T14:39:07.439174Z",
"structure_string": "Bi20 Br4 O28\n1.0\n2.721344 -8.237742 0.000000\n2.721344 8.237742 0.000000\n0.000000 0.000000 23.773791\nBi Br O\n20 4 28\ndirect\n0.385769 0.042590 0.060829 Bi\n0.284150 0.284150 0.201694 Bi\n0.784150 0.784150 0.298306 Bi\n0.985169 0.634300 0.190736 Bi\n0.014831 0.365700 0.809264 Bi\n0.134300 0.485169 0.309264 Bi\n0.514831 0.865700 0.690736 Bi\n0.885769 0.542590 0.439171 Bi\n0.114231 0.457410 0.560829 Bi\n0.634300 0.985169 0.190736 Bi\n0.865700 0.514831 0.690736 Bi\n0.614231 0.957410 0.939171 Bi\n0.215850 0.215850 0.701694 Bi\n0.457410 0.114231 0.560829 Bi\n0.957410 0.614231 0.939171 Bi\n0.042590 0.385769 0.060829 Bi\n0.542590 0.885769 0.439171 Bi\n0.365700 0.014831 0.809264 Bi\n0.715850 0.715850 0.798306 Bi\n0.485169 0.134300 0.309264 Bi\n0.318879 0.318879 0.394784 Br\n0.818879 0.818879 0.105216 Br\n0.681121 0.681121 0.605216 Br\n0.181121 0.181121 0.894784 Br\n0.992840 0.611501 0.850235 O\n0.270115 0.770115 0.250000 O\n0.611501 0.992840 0.850235 O\n0.729885 0.229885 0.750000 O\n0.553977 0.390860 0.746963 O\n0.390860 0.553977 0.746963 O\n0.111501 0.492840 0.649765 O\n0.629930 0.038804 0.049966 O\n0.492840 0.111501 0.649765 O\n0.538804 0.129930 0.450034 O\n0.370070 0.961196 0.950034 O\n0.770115 0.270115 0.250000 O\n0.609140 0.446023 0.253037 O\n0.053977 0.890860 0.753037 O\n0.038804 0.629930 0.049966 O\n0.507160 0.888499 0.350235 O\n0.961196 0.370070 0.950034 O\n0.109140 0.946023 0.246963 O\n0.946023 0.109140 0.246963 O\n0.229885 0.729885 0.750000 O\n0.388499 0.007160 0.149765 O\n0.890860 0.053977 0.753037 O\n0.007160 0.388499 0.149765 O\n0.446023 0.609140 0.253037 O\n0.888499 0.507160 0.350235 O\n0.129930 0.538804 0.450034 O\n0.870070 0.461196 0.549966 O\n0.461196 0.870070 0.549966 O\n",
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{
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{
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{
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{
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{
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"formula_full": "Bi2 C1 O5",
"formula_reduced": "Bi2CO5",
"formula_anonymous": "AB2C5",
"energy": -55.916333820000006,
"energy_per_atom": -6.989541727500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.48133382,
"band_gap": 2.04,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.864000Z",
"spacegroup": 42
},
{
"id": "mp-3566",
"created_at": "2022-09-04T14:43:53.162848Z",
"structure_string": "Ce1 Si2 Ru2\n1.0\n-2.102226 2.102226 4.855778\n2.102226 -2.102226 4.855778\n2.102226 2.102226 -4.855778\nCe Si Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.632055 0.632055 0.000000 Si\n0.367945 0.367945 0.000000 Si\n0.250000 0.750000 0.500000 Ru\n0.750000 0.250000 0.500000 Ru\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ce",
"Si",
"Ru"
],
"chemical_system": "Ce-Ru-Si",
"density": 7.707618992718919,
"density_atomic": 0.058249524397999186,
"volume": 85.83761072170651,
"volume_molar": 10.338523485364036,
"formula_full": "Ce1 Si2 Ru2",
"formula_reduced": "Ce(SiRu)2",
"formula_anonymous": "AB2C2",
"energy": -39.62108307,
"energy_per_atom": -7.924216614,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.76308307,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6409631,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.158000Z",
"spacegroup": 139
}
]
}