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"id": "mp-1517146",
"created_at": "2022-09-04T14:48:17.845177Z",
"structure_string": "Na1 Nd1 Zr1 Ti1 O6\n1.0\n-0.000000 -4.019256 -4.019256\n4.019256 -0.000000 -4.019256\n4.019256 -4.019256 -0.000000\nNa Nd Zr Ti O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Nd\n0.500000 0.500000 0.500000 Zr\n0.000000 -0.000000 0.000000 Ti\n0.758235 0.241765 0.241765 O\n0.241765 0.758235 0.758235 O\n0.758235 0.241765 0.758235 O\n0.241765 0.758235 0.241765 O\n0.758235 0.758235 0.241765 O\n0.241765 0.241765 0.758235 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Nd",
"Zr",
"Ti",
"O"
],
"chemical_system": "Na-Nd-O-Ti-Zr",
"density": 5.144614309923973,
"density_atomic": 0.0770074953088226,
"volume": 129.8574893248647,
"volume_molar": 7.8202007945453245,
"formula_full": "Na1 Nd1 Zr1 Ti1 O6",
"formula_reduced": "NaNdZrTiO6",
"formula_anonymous": "ABCDE6",
"energy": -85.5972142,
"energy_per_atom": -8.559721419999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.47521420000001,
"band_gap": 2.1492000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:50.637000Z",
"spacegroup": 216
}
]
}