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"structure_string": "Ba4 Ca4 La4 Sb4 O24\n1.0\n8.538650 0.000000 0.000000\n0.000000 8.579711 0.000000\n0.000000 0.000000 8.583257\nBa Ca La Sb O\n4 4 4 4 24\ndirect\n0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 -0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.000000 -0.000000 Ca\n0.000000 0.500000 -0.000000 Ca\n0.750000 0.750000 0.750000 La\n0.250000 0.250000 0.750000 La\n0.250000 0.750000 0.250000 La\n0.750000 0.250000 0.250000 La\n0.250000 0.250000 0.250000 Sb\n0.750000 0.750000 0.250000 Sb\n0.750000 0.250000 0.750000 Sb\n0.250000 0.750000 0.750000 Sb\n0.019497 0.213190 0.278423 O\n0.980503 0.786810 0.278423 O\n0.980503 0.213190 0.721577 O\n0.019497 0.786810 0.721577 O\n0.288577 0.022062 0.192225 O\n0.288577 0.977939 0.807775 O\n0.711423 0.977939 0.192225 O\n0.711423 0.022062 0.807775 O\n0.205695 0.302440 0.021925 O\n0.794305 0.302440 0.978075 O\n0.205695 0.697560 0.978075 O\n0.794305 0.697560 0.021925 O\n0.480503 0.286810 0.221577 O\n0.519497 0.713190 0.221577 O\n0.519497 0.286810 0.778423 O\n0.480503 0.713190 0.778423 O\n0.211423 0.477938 0.307775 O\n0.211423 0.522061 0.692225 O\n0.788577 0.522061 0.307775 O\n0.788577 0.477938 0.692225 O\n0.294305 0.197560 0.478075 O\n0.705695 0.197560 0.521925 O\n0.294305 0.802440 0.521925 O\n0.705695 0.802440 0.478075 O\n",
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"nelements": 5,
"elements": [
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],
"chemical_system": "Ba-Ca-La-O-Sb",
"density": 5.641449943781047,
"density_atomic": 0.0636130184665529,
"volume": 628.8021063020552,
"volume_molar": 9.466836985838649,
"formula_full": "Ba4 Ca4 La4 Sb4 O24",
"formula_reduced": "BaCaLaSbO6",
"formula_anonymous": "ABCDE6",
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"energy_per_atom": -7.26285532675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.02621307,
"band_gap": 3.5874000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:48.800000Z",
"spacegroup": 48
},
{
"id": "mp-1519045",
"created_at": "2022-09-04T14:48:28.662951Z",
"structure_string": "Na1 Sr1 Pr1 Bi1 O6\n1.0\n-0.000000 -4.418718 -4.418718\n4.418718 -0.000000 -4.418718\n4.418718 -4.418718 0.000000\nNa Sr Pr Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Pr\n-0.000000 0.000000 0.000000 Bi\n0.761635 0.238365 0.238365 O\n0.238365 0.761635 0.761635 O\n0.761635 0.238365 0.761635 O\n0.238365 0.761635 0.238365 O\n0.761635 0.761635 0.238365 O\n0.238365 0.238365 0.761635 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Sr",
"Pr",
"Bi",
"O"
],
"chemical_system": "Bi-Na-O-Pr-Sr",
"density": 5.3553875062345195,
"density_atomic": 0.05795369705683831,
"volume": 172.5515455932425,
"volume_molar": 10.39129695918064,
"formula_full": "Na1 Sr1 Pr1 Bi1 O6",
"formula_reduced": "NaSrPrBiO6",
"formula_anonymous": "ABCDE6",
"energy": -63.40660098,
"energy_per_atom": -6.340660098,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.28460098000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:42.912000Z",
"spacegroup": 216
}
]
}