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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": "Zn4 Co8 O16\n1.0\n2.927400 0.000000 0.000000\n0.000000 9.690613 0.000000\n0.000000 0.000000 9.742134\nZn Co O\n4 8 16\ndirect\n0.735235 0.612218 0.251732 Zn\n0.735235 0.387782 0.748268 Zn\n0.264765 0.112218 0.248268 Zn\n0.264765 0.887782 0.751732 Zn\n0.242877 0.366417 0.427919 Co\n0.246235 0.631271 0.927527 Co\n0.757123 0.133583 0.927919 Co\n0.242877 0.633583 0.572081 Co\n0.753765 0.131271 0.572473 Co\n0.246235 0.368729 0.072473 Co\n0.757123 0.866417 0.072081 Co\n0.753765 0.868729 0.427527 Co\n0.746990 0.224771 0.112754 O\n0.249045 0.275779 0.887667 O\n0.744127 0.500000 0.000000 O\n0.249045 0.724221 0.112333 O\n0.253010 0.724771 0.387246 O\n0.233254 0.541587 0.749651 O\n0.746990 0.775229 0.887246 O\n0.766746 0.041587 0.750349 O\n0.741852 0.500000 0.500000 O\n0.258148 0.000000 0.000000 O\n0.750955 0.224221 0.387667 O\n0.766746 0.958413 0.249651 O\n0.233254 0.458413 0.250349 O\n0.255873 0.000000 0.500000 O\n0.750955 0.775779 0.612333 O\n0.253010 0.275229 0.612754 O\n",
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{
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{
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"energy": -46.23893059,
"energy_per_atom": -4.623893059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.46693059,
"band_gap": 2.1016000000000004,
"is_gap_direct": true,
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"total_magnetization": 0.0005338,
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"updated_at": "2021-11-28T01:37:52.673000Z",
"spacegroup": 225
},
{
"id": "mp-1185649",
"created_at": "2022-09-04T14:46:57.135941Z",
"structure_string": "Mg16 Al12 Br1\n1.0\n7.288313 5.334828 0.000000\n-7.288313 5.334828 0.000000\n0.000000 4.861611 7.670741\nMg Al Br\n16 12 1\ndirect\n0.998417 0.998417 0.342558 Mg\n0.334856 0.334856 0.679948 Mg\n0.310874 0.310874 0.292658 Mg\n0.002271 0.002271 0.997283 Mg\n0.394796 0.668988 0.006628 Mg\n0.293708 0.598580 0.399877 Mg\n0.692006 0.005952 0.592836 Mg\n0.652180 0.006053 0.987714 Mg\n0.323398 0.714958 0.677396 Mg\n0.997564 0.403405 0.318989 Mg\n0.403405 0.997564 0.318989 Mg\n0.714958 0.323398 0.677396 Mg\n0.006053 0.652180 0.987714 Mg\n0.005952 0.692006 0.592836 Mg\n0.598580 0.293708 0.399877 Mg\n0.668988 0.394796 0.006628 Mg\n0.638868 0.638868 0.159055 Al\n0.841187 0.841187 0.810843 Al\n0.157488 0.346229 0.023509 Al\n0.641103 0.831317 0.344152 Al\n0.007672 0.195557 0.631546 Al\n0.807795 0.181491 0.185379 Al\n0.995591 0.376779 0.816137 Al\n0.376779 0.995591 0.816137 Al\n0.181491 0.807795 0.185379 Al\n0.195557 0.007672 0.631546 Al\n0.831317 0.641103 0.344152 Al\n0.346229 0.157488 0.023509 Al\n0.580919 0.580919 0.749330 Br\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Mg",
"Al",
"Br"
],
"chemical_system": "Al-Br-Mg",
"density": 2.206316663589115,
"density_atomic": 0.04861645028534152,
"volume": 596.5059116778806,
"volume_molar": 12.387043325159741,
"formula_full": "Mg16 Al12 Br1",
"formula_reduced": "Mg16Al12Br",
"formula_anonymous": "AB12C16",
"energy": -73.03281575000001,
"energy_per_atom": -2.518372956896552,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.49881575,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002093,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.041000Z",
"spacegroup": 8
},
{
"id": "mp-1433892",
"created_at": "2022-09-04T14:46:57.137001Z",
"structure_string": "Al1 Mo1 O3\n1.0\n4.007721 0.000000 0.000000\n0.000000 4.007721 0.000000\n0.000000 0.000000 4.007721\nAl Mo O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Mo\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Al",
"Mo",
"O"
],
"chemical_system": "Al-Mo-O",
"density": 4.409089114959139,
"density_atomic": 0.07767433855308863,
"volume": 64.37132382637047,
"volume_molar": 7.753063459798896,
"formula_full": "Al1 Mo1 O3",
"formula_reduced": "AlMoO3",
"formula_anonymous": "ABC3",
"energy": -36.4510985,
"energy_per_atom": -7.2902197,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.1880985,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1351509,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.099000Z",
"spacegroup": 221
}
]
}