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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.820000Z",
"spacegroup": 216
},
{
"id": "mp-677191",
"created_at": "2022-09-04T14:45:31.173043Z",
"structure_string": "Ba1 La1 Zn1 Ru1 O6\n1.0\n-2.828816 2.828816 4.116566\n2.828816 -2.828816 4.116566\n2.828816 2.828816 -4.116566\nBa La Zn Ru O\n1 1 1 1 6\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 La\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Ru\n0.007399 0.507399 0.500000 O\n0.976347 0.960795 0.397135 O\n0.039205 0.436340 0.015552 O\n0.492601 0.992601 0.500000 O\n0.420788 0.023653 0.984448 O\n0.563660 0.579212 0.602865 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"La",
"Zn",
"Ru",
"O"
],
"chemical_system": "Ba-La-O-Ru-Zn",
"density": 6.788877060330962,
"density_atomic": 0.07589191758749796,
"volume": 131.76633715271083,
"volume_molar": 7.935154297632423,
"formula_full": "Ba1 La1 Zn1 Ru1 O6",
"formula_reduced": "BaLaZnRuO6",
"formula_anonymous": "ABCDE6",
"energy": -71.75995478,
"energy_per_atom": -7.175995478,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.63795478,
"band_gap": 0.4756,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.990556,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.567000Z",
"spacegroup": 82
}
]
}