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{
"id": "mp-672350",
"created_at": "2022-09-04T14:44:23.775716Z",
"structure_string": "Zr2 N2 Cl2\n1.0\n1.680823 -2.911271 0.000000\n1.680823 2.911271 0.000000\n0.000000 0.000000 12.292915\nZr N Cl\n2 2 2\ndirect\n0.000000 0.000000 0.195611 Zr\n0.000000 0.000000 0.804389 Zr\n0.666667 0.333333 0.131053 N\n0.333333 0.666667 0.868947 N\n0.333333 0.666667 0.642019 Cl\n0.666667 0.333333 0.357981 Cl\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Zr",
"N",
"Cl"
],
"chemical_system": "Cl-N-Zr",
"density": 3.883590088986289,
"density_atomic": 0.0498725712604202,
"volume": 120.30661039451383,
"volume_molar": 12.07505570257069,
"formula_full": "Zr2 N2 Cl2",
"formula_reduced": "ZrNCl",
"formula_anonymous": "ABC",
"energy": -47.120094310000006,
"energy_per_atom": -7.853349051666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.17009431,
"band_gap": 1.3411,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.19e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.219000Z",
"spacegroup": 164
}
]
}