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{
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{
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{
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"structure_string": "Ba1 Ca1 Ce1 Hf1 O6\n1.0\n-0.000000 -4.298555 -4.298555\n4.298555 -0.000000 -4.298555\n4.298555 -4.298555 0.000000\nBa Ca Ce Hf O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Hf\n0.741410 0.258590 0.258590 O\n0.258590 0.741410 0.741410 O\n0.741410 0.258590 0.741410 O\n0.258590 0.741410 0.258590 O\n0.741410 0.741410 0.258590 O\n0.258590 0.258590 0.741410 O\n",
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{
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"created_at": "2022-09-04T14:42:05.199094Z",
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"created_at": "2022-09-04T14:41:31.323636Z",
"structure_string": "Ba3 Ca3 B3 O9 F3\n1.0\n-4.489236 0.000000 0.000000\n0.115450 8.901168 0.000000\n-0.022296 -4.403885 -7.985882\nBa Ca B O F\n3 3 3 9 3\ndirect\n0.457526 0.711082 0.005937 Ba\n0.522590 0.985743 0.702235 Ba\n0.514710 0.291973 0.298164 Ba\n0.020612 0.610962 0.614485 Ca\n0.022064 0.001131 0.390561 Ca\n0.972358 0.376611 0.002180 Ca\n0.003332 0.330419 0.674463 B\n0.021950 0.001066 0.002234 B\n0.000224 0.659866 0.329860 B\n0.016586 0.187653 0.699125 O\n0.994330 0.495603 0.811766 O\n0.117597 0.865005 0.852321 O\n0.999854 0.308220 0.512208 O\n0.003258 0.798511 0.491648 O\n0.010372 0.493262 0.306389 O\n0.824342 0.120112 0.002799 O\n0.988372 0.688408 0.191940 O\n0.128852 0.015614 0.151354 O\n0.522569 0.615117 0.614048 F\n0.523438 0.997015 0.389854 F\n0.470063 0.389625 0.013430 F\n",
"nsites": 21,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"B",
"O",
"F"
],
"chemical_system": "B-Ba-Ca-F-O",
"density": 3.9840992236088275,
"density_atomic": 0.06580773920913219,
"volume": 319.11140319322527,
"volume_molar": 9.15111327690817,
"formula_full": "Ba3 Ca3 B3 O9 F3",
"formula_reduced": "BaCaBO3F",
"formula_anonymous": "ABCDE3",
"energy": -154.47378075999998,
"energy_per_atom": -7.355894321904761,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.90478076,
"band_gap": 3.8701,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007801,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.617000Z",
"spacegroup": 1
},
{
"id": "mp-1522558",
"created_at": "2022-09-04T14:48:18.278695Z",
"structure_string": "Ba1 Ca1 Bi1 Sb1 O6\n1.0\n0.000000 -4.293503 -4.293503\n4.293503 0.000000 -4.293503\n4.293503 -4.293503 0.000000\nBa Ca Bi Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Sb\n0.733503 0.266497 0.266497 O\n0.266497 0.733503 0.733503 O\n0.733503 0.266497 0.733503 O\n0.266497 0.733503 0.266497 O\n0.733503 0.733503 0.266497 O\n0.266497 0.266497 0.733503 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Bi",
"Sb",
"O"
],
"chemical_system": "Ba-Bi-Ca-O-Sb",
"density": 6.337568623462862,
"density_atomic": 0.06317346414342138,
"volume": 158.2943113155424,
"volume_molar": 9.53270624249457,
"formula_full": "Ba1 Ca1 Bi1 Sb1 O6",
"formula_reduced": "BaCaBiSbO6",
"formula_anonymous": "ABCDE6",
"energy": -64.94959084,
"energy_per_atom": -6.4949590839999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.82759084,
"band_gap": 1.6858000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:55.515000Z",
"spacegroup": 216
}
]
}