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"band_gap": 3.3035,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.734000Z",
"spacegroup": 216
},
{
"id": "mp-1519083",
"created_at": "2022-09-04T14:42:21.919152Z",
"structure_string": "Ba4 Ce4 Nb4 In4 O24\n1.0\n8.570967 0.000000 0.000000\n0.000000 8.598259 0.000000\n0.000000 0.000000 8.592250\nBa Ce Nb In O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n0.750000 0.750000 0.750000 Ce\n0.250000 0.250000 0.750000 Ce\n0.250000 0.750000 0.250000 Ce\n0.750000 0.250000 0.250000 Ce\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.250000 Nb\n0.750000 0.250000 0.750000 Nb\n0.250000 0.750000 0.750000 Nb\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 -0.000000 In\n0.500000 0.000000 -0.000000 In\n-0.000000 0.000000 0.500000 In\n0.014004 0.232598 0.250372 O\n0.985996 0.767402 0.250372 O\n0.985996 0.232598 0.749628 O\n0.014004 0.767402 0.749628 O\n0.267046 0.014457 0.247897 O\n0.267046 0.985543 0.752103 O\n0.732954 0.985543 0.247897 O\n0.732954 0.014457 0.752103 O\n0.230770 0.250883 0.013323 O\n0.769230 0.250883 0.986677 O\n0.230770 0.749117 0.986677 O\n0.769230 0.749117 0.013323 O\n0.485996 0.267402 0.249628 O\n0.514004 0.732598 0.249628 O\n0.514004 0.267402 0.750372 O\n0.485996 0.732598 0.750372 O\n0.232954 0.485543 0.252103 O\n0.232954 0.514457 0.747897 O\n0.767046 0.514457 0.252103 O\n0.767046 0.485543 0.747897 O\n0.269230 0.249117 0.486677 O\n0.730770 0.249117 0.513323 O\n0.269230 0.750883 0.513323 O\n0.730770 0.750883 0.486677 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ce",
"Nb",
"In",
"O"
],
"chemical_system": "Ba-Ce-In-Nb-O",
"density": 6.096216441829306,
"density_atomic": 0.06317027108745388,
"volume": 633.2092503548607,
"volume_molar": 9.533188090427627,
"formula_full": "Ba4 Ce4 Nb4 In4 O24",
"formula_reduced": "BaCeNbInO6",
"formula_anonymous": "ABCDE6",
"energy": -321.61435692,
"energy_per_atom": -8.040358923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.12635692,
"band_gap": 0.4042000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.469000Z",
"spacegroup": 48
}
]
}