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"id": "mp-542897",
"created_at": "2022-09-04T14:47:12.946577Z",
"structure_string": "Ba6 Ir6 O18\n1.0\n2.911536 5.100664 0.000000\n-2.911536 5.100664 0.000000\n0.000000 3.434975 14.824392\nBa Ir O\n6 6 18\ndirect\n0.220012 0.220012 0.250486 Ba\n0.779988 0.779988 0.749514 Ba\n0.628777 0.628777 0.074351 Ba\n0.371223 0.371223 0.925649 Ba\n0.849455 0.849455 0.422352 Ba\n0.150545 0.150545 0.577648 Ba\n0.912851 0.912851 0.176298 Ir\n0.087149 0.087149 0.823702 Ir\n0.000000 0.000000 0.000000 Ir\n0.529654 0.529654 0.324924 Ir\n0.470346 0.470346 0.675076 Ir\n0.500000 0.500000 0.500000 Ir\n0.704455 0.704455 0.227997 O\n0.295545 0.295545 0.772003 O\n0.688933 0.189058 0.263631 O\n0.810942 0.311067 0.736369 O\n0.311067 0.810942 0.736369 O\n0.189058 0.688933 0.263631 O\n0.104174 0.104174 0.100756 O\n0.895826 0.895826 0.899244 O\n0.646290 0.118318 0.082535 O\n0.881682 0.353710 0.917465 O\n0.353710 0.881682 0.917465 O\n0.118318 0.646290 0.082535 O\n0.365914 0.827675 0.405064 O\n0.172325 0.634086 0.594936 O\n0.634086 0.172325 0.594936 O\n0.827675 0.365914 0.405064 O\n0.355637 0.355637 0.425700 O\n0.644363 0.644363 0.574300 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ba",
"Ir",
"O"
],
"chemical_system": "Ba-Ir-O",
"density": 8.542993652859527,
"density_atomic": 0.06813425135929925,
"volume": 440.307178863652,
"volume_molar": 8.838639362518032,
"formula_full": "Ba6 Ir6 O18",
"formula_reduced": "BaIrO3",
"formula_anonymous": "ABC3",
"energy": -213.81353179,
"energy_per_atom": -7.127117726333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.44753179,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3903275,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:59.254000Z",
"spacegroup": 12
}
]
}