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"id": "mp-1100809",
"created_at": "2022-09-04T14:42:01.885995Z",
"structure_string": "Zr3 Cu6 Cl18\n1.0\n11.624485 0.086094 -0.052115\n-5.738287 9.529007 -0.055185\n-0.037496 -0.042715 6.138903\nZr Cu Cl\n3 6 18\ndirect\n0.335662 0.670193 0.033850 Zr\n0.000139 0.997589 0.490840 Zr\n0.656443 0.325095 0.974453 Zr\n0.417476 0.837297 0.627875 Cu\n0.102055 0.206711 0.889504 Cu\n0.238013 0.473532 0.409896 Cu\n0.767136 0.534064 0.586489 Cu\n0.900451 0.800558 0.110370 Cu\n0.768165 0.231731 0.573151 Cu\n0.105618 0.894347 0.268420 Cl\n0.226154 0.769826 0.799088 Cl\n0.123547 0.561798 0.247362 Cl\n0.107210 0.218041 0.267013 Cl\n0.223641 0.447308 0.783027 Cl\n0.440972 0.882776 0.267928 Cl\n0.203348 0.101274 0.730860 Cl\n0.437683 0.557859 0.253281 Cl\n0.540874 0.765679 0.804156 Cl\n0.466185 0.230655 0.198931 Cl\n0.565615 0.440653 0.741726 Cl\n0.789380 0.895011 0.268102 Cl\n0.561370 0.115040 0.726704 Cl\n0.779040 0.553540 0.212438 Cl\n0.890232 0.781787 0.731075 Cl\n0.884898 0.444734 0.754098 Cl\n0.771762 0.229424 0.204705 Cl\n0.893229 0.109778 0.719259 Cl\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Zr",
"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-Zr",
"density": 3.1439408948587486,
"density_atomic": 0.03953267991585908,
"volume": 682.9792479909407,
"volume_molar": 15.233322842816268,
"formula_full": "Zr3 Cu6 Cl18",
"formula_reduced": "Zr(CuCl3)2",
"formula_anonymous": "AB2C6",
"energy": -126.33487396,
"energy_per_atom": -4.679069405925926,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.28287396,
"band_gap": 1.6303999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009235,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.200000Z",
"spacegroup": 1
}
]
}