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"id": "mp-761151",
"created_at": "2022-09-04T14:45:35.785598Z",
"structure_string": "Zr6 O11\n1.0\n3.633882 0.000000 0.000000\n0.000000 3.637053 0.000000\n0.000000 0.000000 15.778373\nZr O\n6 11\ndirect\n0.000000 0.500000 0.075661 Zr\n0.000000 0.500000 0.410896 Zr\n0.000000 0.500000 0.745455 Zr\n0.500000 0.000000 0.243143 Zr\n0.500000 0.000000 0.578671 Zr\n0.500000 0.000000 0.910969 Zr\n0.000000 0.000000 0.137975 O\n0.000000 0.000000 0.644686 O\n0.000000 0.000000 0.476958 O\n0.000000 0.000000 0.812491 O\n0.000000 0.000000 0.308331 O\n0.500000 0.500000 0.678211 O\n0.500000 0.500000 0.008927 O\n0.500000 0.500000 0.177412 O\n0.500000 0.500000 0.344586 O\n0.500000 0.500000 0.511307 O\n0.500000 0.500000 0.844510 O\n",
"nsites": 17,
"nelements": 2,
"elements": [
"Zr",
"O"
],
"chemical_system": "O-Zr",
"density": 5.759799280375676,
"density_atomic": 0.081520390687921,
"volume": 208.53678271832567,
"volume_molar": 7.387281524513487,
"formula_full": "Zr6 O11",
"formula_reduced": "Zr6O11",
"formula_anonymous": "A6B11",
"energy": -167.30550788,
"energy_per_atom": -9.841500463529412,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.74850788,
"band_gap": 0.3600000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002422,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.658000Z",
"spacegroup": 25
}
]
}