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"structure_string": "K1 Pr1 Y1 Fe1 O6\n1.0\n0.000000 -4.052399 -4.052399\n4.052399 0.000000 -4.052399\n4.052399 -4.052399 0.000000\nK Pr Y Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Fe\n0.769364 0.230636 0.230636 O\n0.230636 0.769364 0.769364 O\n0.769364 0.230636 0.769364 O\n0.230636 0.769364 0.230636 O\n0.769364 0.769364 0.230636 O\n0.230636 0.230636 0.769364 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Pr",
"Y",
"Fe",
"O"
],
"chemical_system": "Fe-K-O-Pr-Y",
"density": 5.249403190944112,
"density_atomic": 0.07513346287748555,
"volume": 133.0964874639978,
"volume_molar": 8.0152578216977,
"formula_full": "K1 Pr1 Y1 Fe1 O6",
"formula_reduced": "KPrYFeO6",
"formula_anonymous": "ABCDE6",
"energy": -75.12131318,
"energy_per_atom": -7.512131318,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.74331318,
"band_gap": 0.2740999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.410000Z",
"spacegroup": 216
},
{
"id": "mp-1518458",
"created_at": "2022-09-04T14:40:33.798662Z",
"structure_string": "Ba1 Sr1 Ce1 Ni1 O6\n1.0\n0.000000 -4.105825 -4.105825\n4.105825 0.000000 -4.105825\n4.105825 -4.105825 0.000000\nBa Sr Ce Ni O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Sr\n0.000000 -0.000000 -0.000000 Ce\n0.500000 0.500000 0.500000 Ni\n0.732122 0.267878 0.267878 O\n0.267878 0.732122 0.732122 O\n0.732122 0.267878 0.732122 O\n0.267878 0.732122 0.267878 O\n0.732122 0.732122 0.267878 O\n0.267878 0.267878 0.732122 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Ce",
"Ni",
"O"
],
"chemical_system": "Ba-Ce-Ni-O-Sr",
"density": 6.234686707883809,
"density_atomic": 0.07223849676683311,
"volume": 138.4303445886668,
"volume_molar": 8.336470205682557,
"formula_full": "Ba1 Sr1 Ce1 Ni1 O6",
"formula_reduced": "BaSrCeNiO6",
"formula_anonymous": "ABCDE6",
"energy": -71.37184219,
"energy_per_atom": -7.137184219,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.70884219,
"band_gap": 1.1908,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.772000Z",
"spacegroup": 216
}
]
}