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"structure_string": "Ba4 Eu4 Ti4 Bi4 O24\n1.0\n8.434597 0.000000 0.000000\n0.000000 8.417191 0.000000\n0.000000 0.000000 8.448339\nBa Eu Ti Bi O\n4 4 4 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.500000 0.000000 Ba\n0.000000 0.500000 0.500000 Eu\n0.500000 0.000000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.000000 0.000000 0.500000 Eu\n0.252130 0.249837 0.253632 Ti\n0.747870 0.750163 0.253632 Ti\n0.747870 0.249837 0.746368 Ti\n0.252130 0.750163 0.746368 Ti\n0.749671 0.748836 0.746441 Bi\n0.250329 0.251164 0.746441 Bi\n0.250329 0.748836 0.253559 Bi\n0.749671 0.251164 0.253559 Bi\n0.016502 0.215720 0.292489 O\n0.983498 0.784280 0.292489 O\n0.983498 0.215720 0.707511 O\n0.016502 0.784280 0.707511 O\n0.279088 0.016481 0.234586 O\n0.279088 0.983519 0.765414 O\n0.720912 0.983519 0.234586 O\n0.720912 0.016481 0.765414 O\n0.227769 0.273624 0.021997 O\n0.772231 0.273624 0.978003 O\n0.227769 0.726376 0.978003 O\n0.772231 0.726376 0.021997 O\n0.482158 0.294563 0.217622 O\n0.517842 0.705437 0.217622 O\n0.517842 0.294563 0.782378 O\n0.482158 0.705437 0.782378 O\n0.210154 0.479831 0.294464 O\n0.210154 0.520169 0.705536 O\n0.789846 0.520169 0.294464 O\n0.789846 0.479831 0.705536 O\n0.292066 0.210856 0.485986 O\n0.707934 0.210856 0.514014 O\n0.292066 0.789144 0.514014 O\n0.707934 0.789144 0.485986 O\n",
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"elements": [
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],
"chemical_system": "Ba-Bi-Eu-O-Ti",
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"density_atomic": 0.06668945064819856,
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"volume_molar": 9.030125006979153,
"formula_full": "Ba4 Eu4 Ti4 Bi4 O24",
"formula_reduced": "BaEuTiBiO6",
"formula_anonymous": "ABCDE6",
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"energy_per_atom": -8.21117589975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.95903599,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1545064,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.365000Z",
"spacegroup": 16
},
{
"id": "mp-1523049",
"created_at": "2022-09-04T14:44:30.821952Z",
"structure_string": "Ba1 Sr1 Sm1 Sb1 O6\n1.0\n0.000000 -4.283838 -4.283838\n4.283838 0.000000 -4.283838\n4.283838 -4.283838 0.000000\nBa Sr Sm Sb 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 Sm\n0.000000 0.000000 0.000000 Sb\n0.765787 0.234213 0.234213 O\n0.234213 0.765787 0.765787 O\n0.765787 0.234213 0.765787 O\n0.234213 0.765787 0.234213 O\n0.765787 0.765787 0.234213 O\n0.234213 0.234213 0.765787 O\n",
"nsites": 10,
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"elements": [
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"Sm",
"Sb",
"O"
],
"chemical_system": "Ba-O-Sb-Sm-Sr",
"density": 6.263558067623833,
"density_atomic": 0.06360201684120038,
"volume": 157.2277185009353,
"volume_molar": 9.468474521862888,
"formula_full": "Ba1 Sr1 Sm1 Sb1 O6",
"formula_reduced": "BaSrSmSbO6",
"formula_anonymous": "ABCDE6",
"energy": -72.26726664,
"energy_per_atom": -7.226726664,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.14526664,
"band_gap": 3.5020999999999995,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.139000Z",
"spacegroup": 216
}
]
}