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"id": "mp-753629",
"created_at": "2022-09-04T14:47:12.274270Z",
"structure_string": "Zr12 O6\n1.0\n2.841365 -4.921389 0.000000\n2.841365 4.921389 0.000000\n0.000000 0.000000 10.525389\nZr O\n12 6\ndirect\n0.333857 0.325231 0.871199 Zr\n0.333104 0.333545 0.373785 Zr\n0.333104 0.999559 0.626215 Zr\n0.333857 0.008625 0.128801 Zr\n0.666455 0.999559 0.373785 Zr\n0.674769 0.008625 0.871199 Zr\n0.666455 0.666896 0.626215 Zr\n0.674769 0.666143 0.128801 Zr\n0.000441 0.333545 0.626215 Zr\n0.991375 0.325231 0.128801 Zr\n0.991375 0.666143 0.871199 Zr\n0.000441 0.666896 0.373785 Zr\n0.666667 0.333333 0.742801 O\n0.666667 0.333333 0.257199 O\n0.666667 0.333333 0.000000 O\n0.333333 0.666667 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Zr",
"O"
],
"chemical_system": "O-Zr",
"density": 6.716807304193398,
"density_atomic": 0.061149038572882196,
"volume": 294.36276383227505,
"volume_molar": 9.848299990558877,
"formula_full": "Zr12 O6",
"formula_reduced": "Zr2O",
"formula_anonymous": "AB2",
"energy": -168.09540397,
"energy_per_atom": -9.33863355388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.97340397,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0136257,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.449000Z",
"spacegroup": 149
}
]
}