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"energy_uncorrected": -84.16840926,
"band_gap": 2.6097,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.487000Z",
"spacegroup": 216
},
{
"id": "mp-1519230",
"created_at": "2022-09-04T14:39:33.550879Z",
"structure_string": "Na4 Sr4 Ce4 Bi4 O24\n1.0\n8.515915 0.000000 0.000000\n0.000000 8.532094 0.000000\n0.000000 0.000000 8.533606\nNa Sr Ce Bi O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 -0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 -0.000000 -0.000000 Na\n0.500000 -0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.000000 0.500000 -0.000000 Sr\n0.000000 -0.000000 0.500000 Sr\n0.250000 0.250000 0.250000 Ce\n0.750000 0.750000 0.250000 Ce\n0.750000 0.250000 0.750000 Ce\n0.250000 0.750000 0.750000 Ce\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.994737 0.203728 0.280976 O\n0.005263 0.796272 0.280976 O\n0.005263 0.203728 0.719024 O\n0.994737 0.796272 0.719024 O\n0.293213 0.994925 0.215866 O\n0.293213 0.005075 0.784134 O\n0.706787 0.005075 0.215866 O\n0.706787 0.994925 0.784134 O\n0.215238 0.294292 0.994760 O\n0.784762 0.294292 0.005240 O\n0.215238 0.705708 0.005240 O\n0.784762 0.705708 0.994760 O\n0.505263 0.296272 0.219024 O\n0.494737 0.703728 0.219024 O\n0.494737 0.296272 0.780976 O\n0.505263 0.703728 0.780976 O\n0.206787 0.505075 0.284134 O\n0.206787 0.494925 0.715866 O\n0.793213 0.494925 0.284134 O\n0.793213 0.505075 0.715866 O\n0.284762 0.205708 0.505240 O\n0.715238 0.205708 0.494760 O\n0.284762 0.794292 0.494760 O\n0.715238 0.794292 0.505240 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Na",
"Sr",
"Ce",
"Bi",
"O"
],
"chemical_system": "Bi-Ce-Na-O-Sr",
"density": 5.952946186297073,
"density_atomic": 0.06451199232248216,
"volume": 620.0397563300827,
"volume_molar": 9.334916723539648,
"formula_full": "Na4 Sr4 Ce4 Bi4 O24",
"formula_reduced": "NaSrCeBiO6",
"formula_anonymous": "ABCDE6",
"energy": -273.49372636,
"energy_per_atom": -6.837343159,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.00572636,
"band_gap": 1.7302999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.562000Z",
"spacegroup": 48
}
]
}