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"id": "mp-28734",
"created_at": "2022-09-04T14:41:09.468163Z",
"structure_string": "Zr6 Co1 Cl15\n1.0\n-5.203389 5.203389 5.203389\n5.203389 -5.203389 5.203389\n5.203389 5.203389 -5.203389\nZr Co Cl\n6 1 15\ndirect\n0.238362 0.238362 0.000000 Zr\n0.761638 0.761638 0.000000 Zr\n0.761638 0.000000 0.761638 Zr\n0.000000 0.761638 0.761638 Zr\n0.000000 0.238362 0.238362 Zr\n0.238362 0.000000 0.238362 Zr\n0.000000 0.000000 0.000000 Co\n0.754585 0.509170 0.754585 Cl\n0.500000 0.500000 0.000000 Cl\n0.000000 0.500000 0.500000 Cl\n0.500000 0.000000 0.500000 Cl\n0.245415 0.000000 0.754585 Cl\n0.000000 0.245415 0.754585 Cl\n0.754585 0.000000 0.245415 Cl\n0.509170 0.754585 0.754585 Cl\n0.000000 0.754585 0.245415 Cl\n0.245415 0.245415 0.490830 Cl\n0.754585 0.245415 0.000000 Cl\n0.490830 0.245415 0.245415 Cl\n0.245415 0.490830 0.245415 Cl\n0.754585 0.754585 0.509170 Cl\n0.245415 0.754585 0.000000 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Zr",
"Co",
"Cl"
],
"chemical_system": "Cl-Co-Zr",
"density": 3.353513318764718,
"density_atomic": 0.039039460371714726,
"volume": 563.5323795597253,
"volume_molar": 15.425778693301877,
"formula_full": "Zr6 Co1 Cl15",
"formula_reduced": "Zr6CoCl15",
"formula_anonymous": "AB6C15",
"energy": -132.19170715,
"energy_per_atom": -6.008713961363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.98170715,
"band_gap": 1.0883000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0021724,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.671000Z",
"spacegroup": 229
}
]
}