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{
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{
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{
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{
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"structure_string": "Al2 B2 O6\n1.0\n4.813356 -2.252739 0.000000\n4.813356 2.252739 0.000000\n3.759033 0.000000 3.756714\nAl B O\n2 2 6\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.750000 0.750000 0.750000 B\n0.250000 0.250000 0.250000 B\n0.057904 0.750000 0.442096 O\n0.750000 0.442096 0.057904 O\n0.557904 0.942096 0.250000 O\n0.942096 0.250000 0.557904 O\n0.250000 0.557904 0.942096 O\n0.442096 0.057904 0.750000 O\n",
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{
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{
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{
"id": "mp-31268",
"created_at": "2022-09-04T14:42:39.578051Z",
"structure_string": "Al2 Bi2 Br12\n1.0\n8.135292 0.000000 0.000000\n-1.051350 8.189938 0.000000\n-2.697878 -2.482911 9.303631\nAl Bi Br\n2 2 12\ndirect\n0.687654 0.293536 0.851432 Al\n0.312346 0.706464 0.148568 Al\n0.807322 0.482304 0.293538 Bi\n0.192678 0.517696 0.706462 Bi\n0.557081 0.310431 0.353057 Br\n0.442919 0.689569 0.646943 Br\n0.756429 0.578423 0.965429 Br\n0.243571 0.421577 0.034571 Br\n0.848548 0.202804 0.702349 Br\n0.151452 0.797196 0.297651 Br\n0.738598 0.162185 0.043162 Br\n0.261402 0.837815 0.956838 Br\n0.390709 0.210547 0.714443 Br\n0.609291 0.789453 0.285557 Br\n0.066966 0.307598 0.413714 Br\n0.933034 0.692402 0.586286 Br\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Al",
"Bi",
"Br"
],
"chemical_system": "Al-Bi-Br",
"density": 3.832774388805305,
"density_atomic": 0.025811529842317195,
"volume": 619.8780195418135,
"volume_molar": 23.3312042981927,
"formula_full": "Al2 Bi2 Br12",
"formula_reduced": "AlBiBr6",
"formula_anonymous": "ABC6",
"energy": -56.253821,
"energy_per_atom": -3.5158638125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.845821,
"band_gap": 2.5722,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.002643,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.901000Z",
"spacegroup": 2
},
{
"id": "mp-551918",
"created_at": "2022-09-04T14:45:36.487431Z",
"structure_string": "Al2 Bi2 O6\n1.0\n4.741379 -2.707567 0.000000\n4.741379 2.707567 0.000000\n3.195221 0.000000 4.427432\nAl Bi O\n2 2 6\ndirect\n0.721390 0.721390 0.721390 Al\n0.221390 0.221390 0.221390 Al\n0.994415 0.994415 0.994415 Bi\n0.494415 0.494415 0.494415 Bi\n0.915619 0.450125 0.014949 O\n0.514949 0.950125 0.415619 O\n0.450125 0.014949 0.915619 O\n0.415619 0.514949 0.950125 O\n0.950125 0.415619 0.514949 O\n0.014949 0.915619 0.450125 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Al",
"Bi",
"O"
],
"chemical_system": "Al-Bi-O",
"density": 8.296037245622959,
"density_atomic": 0.0879699247699431,
"volume": 113.6752137295987,
"volume_molar": 6.845681380027279,
"formula_full": "Al2 Bi2 O6",
"formula_reduced": "AlBiO3",
"formula_anonymous": "ABC3",
"energy": -69.96409416,
"energy_per_atom": -6.9964094160000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.84209416,
"band_gap": 2.977899999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010866,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.721000Z",
"spacegroup": 161
},
{
"id": "mp-1392353",
"created_at": "2022-09-04T14:45:34.213641Z",
"structure_string": "Al2 Bi2 O6\n1.0\n1.821381 -3.154725 0.000000\n1.821381 3.154725 0.000000\n0.000000 0.000000 12.876102\nAl Bi O\n2 2 6\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.666667 0.333333 0.750000 Bi\n0.333333 0.666667 0.250000 Bi\n0.333333 0.666667 0.438303 O\n0.666667 0.333333 0.938303 O\n0.666667 0.333333 0.561697 O\n0.333333 0.666667 0.061697 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Al",
"Bi",
"O"
],
"chemical_system": "Al-Bi-O",
"density": 6.3732324585311035,
"density_atomic": 0.06758079349440536,
"volume": 147.97103559945393,
"volume_molar": 8.911024047828827,
"formula_full": "Al2 Bi2 O6",
"formula_reduced": "AlBiO3",
"formula_anonymous": "ABC3",
"energy": -61.84146843,
"energy_per_atom": -6.184146843,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.719468430000006,
"band_gap": 0.6410999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.06e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.475000Z",
"spacegroup": 194
}
]
}