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"total_magnetization": 1.0000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.205000Z",
"spacegroup": 216
},
{
"id": "mp-1522202",
"created_at": "2022-09-04T14:46:59.341408Z",
"structure_string": "Ba1 Ca1 Y1 Nb1 O6\n1.0\n0.000000 -4.236542 -4.236542\n4.236542 -0.000000 -4.236542\n4.236542 -4.236542 -0.000000\nBa Ca Y Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Nb\n0.762631 0.237369 0.237369 O\n0.237369 0.762631 0.762631 O\n0.762631 0.237369 0.762631 O\n0.237369 0.762631 0.237369 O\n0.762631 0.762631 0.237369 O\n0.237369 0.237369 0.762631 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Y",
"Nb",
"O"
],
"chemical_system": "Ba-Ca-Nb-O-Y",
"density": 4.970496934347071,
"density_atomic": 0.06575601041675917,
"volume": 152.07735287801628,
"volume_molar": 9.158312254396051,
"formula_full": "Ba1 Ca1 Y1 Nb1 O6",
"formula_reduced": "BaCaYNbO6",
"formula_anonymous": "ABCDE6",
"energy": -83.65303099,
"energy_per_atom": -8.365303099,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.53103099,
"band_gap": 2.8545,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.376000Z",
"spacegroup": 216
}
]
}