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"id": "mp-571537",
"created_at": "2022-09-04T14:44:19.830579Z",
"structure_string": "Zr6 Cl12\n1.0\n4.853264 -6.606945 0.000000\n4.853264 6.606945 0.000000\n-4.141039 0.000000 7.075146\nZr Cl\n6 12\ndirect\n0.700904 0.968054 0.897620 Zr\n0.102380 0.299096 0.031946 Zr\n0.897620 0.700904 0.968054 Zr\n0.968054 0.897620 0.700904 Zr\n0.031946 0.102380 0.299096 Zr\n0.299096 0.031946 0.102380 Zr\n0.852103 0.550210 0.629086 Cl\n0.921554 0.777670 0.312612 Cl\n0.078446 0.222330 0.687388 Cl\n0.687388 0.078446 0.222330 Cl\n0.312612 0.921554 0.777670 Cl\n0.222330 0.687388 0.078446 Cl\n0.629086 0.852103 0.550210 Cl\n0.147897 0.449790 0.370914 Cl\n0.449790 0.370914 0.147897 Cl\n0.550210 0.629086 0.852103 Cl\n0.370914 0.147897 0.449790 Cl\n0.777670 0.312612 0.921554 Cl\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Zr",
"Cl"
],
"chemical_system": "Cl-Zr",
"density": 3.5601124934423796,
"density_atomic": 0.039670940413902955,
"volume": 453.73262675900105,
"volume_molar": 15.18023192081804,
"formula_full": "Zr6 Cl12",
"formula_reduced": "ZrCl2",
"formula_anonymous": "AB2",
"energy": -109.10662232,
"energy_per_atom": -6.061479017777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.73862232000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001202,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.298000Z",
"spacegroup": 148
}
]
}