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"structure_string": "Ba4 Sr4 Ce4 Hf4 O24\n1.0\n8.581734 0.000000 0.000000\n0.000000 8.582267 0.000000\n0.000000 0.000000 8.573731\nBa Sr Ce Hf O\n4 4 4 4 24\ndirect\n-0.000000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.000000 -0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.000000 Sr\n0.747276 0.749501 0.749816 Ce\n0.252724 0.250499 0.749816 Ce\n0.252724 0.749501 0.250184 Ce\n0.747276 0.250499 0.250184 Ce\n0.253287 0.250526 0.250140 Hf\n0.746713 0.749474 0.250140 Hf\n0.746713 0.250526 0.749860 Hf\n0.253287 0.749474 0.749860 Hf\n0.010153 0.224438 0.272824 O\n0.989847 0.775562 0.272824 O\n0.989847 0.224438 0.727176 O\n0.010153 0.775562 0.727176 O\n0.284388 0.009507 0.216751 O\n0.284388 0.990493 0.783249 O\n0.715612 0.990493 0.216751 O\n0.715612 0.009507 0.783249 O\n0.226638 0.275689 0.008674 O\n0.773362 0.275689 0.991326 O\n0.226638 0.724311 0.991326 O\n0.773362 0.724311 0.008674 O\n0.491266 0.289530 0.215886 O\n0.508734 0.710470 0.215886 O\n0.508734 0.289530 0.784114 O\n0.491266 0.710470 0.784114 O\n0.219355 0.490240 0.288474 O\n0.219355 0.509760 0.711526 O\n0.780645 0.509760 0.288474 O\n0.780645 0.490240 0.711526 O\n0.288924 0.215119 0.490063 O\n0.711076 0.215119 0.509937 O\n0.288924 0.784881 0.509937 O\n0.711076 0.784881 0.490063 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"O"
],
"chemical_system": "Ba-Ce-Hf-O-Sr",
"density": 6.7272297583512675,
"density_atomic": 0.06334510601315912,
"volume": 631.46156850208,
"volume_molar": 9.506876125124771,
"formula_full": "Ba4 Sr4 Ce4 Hf4 O24",
"formula_reduced": "BaSrCeHfO6",
"formula_anonymous": "ABCDE6",
"energy": -343.47242669,
"energy_per_atom": -8.58681066725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.98442669,
"band_gap": 2.127,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.899000Z",
"spacegroup": 16
},
{
"id": "mp-1521803",
"created_at": "2022-09-04T14:46:26.307577Z",
"structure_string": "Ba1 Sr1 Ga1 Bi1 O6\n1.0\n-0.000000 -4.138598 -4.138598\n4.138598 -0.000000 -4.138598\n4.138598 -4.138598 0.000000\nBa Sr Ga Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Bi\n0.742758 0.257242 0.257242 O\n0.257242 0.742758 0.742758 O\n0.742758 0.257242 0.742758 O\n0.257242 0.742758 0.257242 O\n0.742758 0.742758 0.257242 O\n0.257242 0.257242 0.742758 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Sr",
"Ga",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Ga-O-Sr",
"density": 7.0235211022463195,
"density_atomic": 0.07053591001098397,
"volume": 141.7717585048918,
"volume_molar": 8.537694855091857,
"formula_full": "Ba1 Sr1 Ga1 Bi1 O6",
"formula_reduced": "BaSrGaBiO6",
"formula_anonymous": "ABCDE6",
"energy": -63.43250965,
"energy_per_atom": -6.343250965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.31050965,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.229000Z",
"spacegroup": 216
}
]
}