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"id": "mp-754177",
"created_at": "2022-09-04T14:45:22.953549Z",
"structure_string": "Ca2 Gd4 O8\n1.0\n1.685272 -5.624560 0.000000\n1.685272 5.624560 0.000000\n0.000000 0.000000 11.062383\nCa Gd O\n2 4 8\ndirect\n0.889035 0.110965 0.250000 Ca\n0.110965 0.889035 0.750000 Ca\n0.632147 0.367853 0.425120 Gd\n0.632147 0.367853 0.074880 Gd\n0.367853 0.632147 0.574880 Gd\n0.367853 0.632147 0.925120 Gd\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.733262 0.266738 0.613968 O\n0.528783 0.471217 0.250000 O\n0.471217 0.528783 0.750000 O\n0.266738 0.733262 0.386032 O\n0.733262 0.266738 0.886032 O\n0.266738 0.733262 0.113968 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Gd",
"O"
],
"chemical_system": "Ca-Gd-O",
"density": 6.628507564201176,
"density_atomic": 0.06675607444843244,
"volume": 209.71874268632564,
"volume_molar": 9.021112774766241,
"formula_full": "Ca2 Gd4 O8",
"formula_reduced": "CaGd2O4",
"formula_anonymous": "AB2C4",
"energy": -150.81992575,
"energy_per_atom": -10.772851839285716,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.32392575,
"band_gap": 2.4804,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0034202,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.065000Z",
"spacegroup": 63
}
]
}