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"structure_string": "Y2 Zr2 O7\n1.0\n4.813282 3.489317 0.000000\n-4.813282 3.489317 0.000000\n0.000000 1.010945 5.536544\nY Zr O\n2 2 7\ndirect\n0.310139 0.689861 0.000000 Y\n0.689861 0.310139 0.000000 Y\n0.743392 0.743392 0.397062 Zr\n0.256608 0.256608 0.602938 Zr\n0.942234 0.595724 0.197274 O\n0.595724 0.942234 0.197274 O\n0.557758 0.557758 0.730678 O\n0.000000 0.000000 0.500000 O\n0.442242 0.442242 0.269322 O\n0.057766 0.404276 0.802726 O\n0.404276 0.057766 0.802726 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Y",
"Zr",
"O"
],
"chemical_system": "O-Y-Zr",
"density": 4.216728482737339,
"density_atomic": 0.059148290970402924,
"volume": 185.9732516279171,
"volume_molar": 10.181428171801963,
"formula_full": "Y2 Zr2 O7",
"formula_reduced": "Y2Zr2O7",
"formula_anonymous": "A2B2C7",
"energy": -106.83910037,
"energy_per_atom": -9.712645488181819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.03010037,
"band_gap": 4.450500000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.805000Z",
"spacegroup": 12
}
]
}