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{
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"id": "mp-680145",
"created_at": "2022-09-04T14:39:07.689204Z",
"structure_string": "Cd20 I40\n1.0\n2.171137 -3.760520 0.000000\n2.171137 3.760520 0.000000\n0.000000 0.000000 146.787691\nCd I\n20 40\ndirect\n0.000000 0.000000 0.012498 Cd\n0.333333 0.666667 0.812495 Cd\n0.000000 0.000000 0.112498 Cd\n0.666667 0.333333 0.562490 Cd\n0.666667 0.333333 0.762497 Cd\n0.666667 0.333333 0.462500 Cd\n0.000000 0.000000 0.512497 Cd\n0.666667 0.333333 0.962499 Cd\n0.666667 0.333333 0.062489 Cd\n0.666667 0.333333 0.862496 Cd\n0.666667 0.333333 0.162508 Cd\n0.666667 0.333333 0.262498 Cd\n0.666667 0.333333 0.662504 Cd\n0.000000 0.000000 0.612498 Cd\n0.000000 0.000000 0.412507 Cd\n0.333333 0.666667 0.712495 Cd\n0.333333 0.666667 0.912489 Cd\n0.000000 0.000000 0.212501 Cd\n0.000000 0.000000 0.312491 Cd\n0.666667 0.333333 0.362498 Cd\n0.333333 0.666667 0.050715 I\n0.666667 0.333333 0.624284 I\n0.666667 0.333333 0.524285 I\n0.333333 0.666667 0.550714 I\n0.333333 0.666667 0.150730 I\n0.333333 0.666667 0.850724 I\n0.000000 0.000000 0.674284 I\n0.000000 0.000000 0.774284 I\n0.666667 0.333333 0.700708 I\n0.333333 0.666667 0.300715 I\n0.000000 0.000000 0.474283 I\n0.333333 0.666667 0.100726 I\n0.333333 0.666667 0.950723 I\n0.000000 0.000000 0.974283 I\n0.333333 0.666667 0.400728 I\n0.000000 0.000000 0.874282 I\n0.000000 0.000000 0.174289 I\n0.000000 0.000000 0.274285 I\n0.333333 0.666667 0.450725 I\n0.666667 0.333333 0.024285 I\n0.000000 0.000000 0.074269 I\n0.666667 0.333333 0.324270 I\n0.333333 0.666667 0.000724 I\n0.333333 0.666667 0.650726 I\n0.000000 0.000000 0.824279 I\n0.333333 0.666667 0.200726 I\n0.666667 0.333333 0.800708 I\n0.333333 0.666667 0.600726 I\n0.000000 0.000000 0.724278 I\n0.666667 0.333333 0.424288 I\n0.000000 0.000000 0.574271 I\n0.666667 0.333333 0.900708 I\n0.333333 0.666667 0.250725 I\n0.333333 0.666667 0.350726 I\n0.000000 0.000000 0.374284 I\n0.666667 0.333333 0.224283 I\n0.000000 0.000000 0.924280 I\n0.333333 0.666667 0.750724 I\n0.666667 0.333333 0.124284 I\n0.333333 0.666667 0.500724 I\n",
"nsites": 60,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 5.074185200291234,
"density_atomic": 0.02503205384913444,
"volume": 2396.926770836053,
"volume_molar": 24.057717342311623,
"formula_full": "Cd20 I40",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy": -129.65751019,
"energy_per_atom": -2.160958503166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.49751019,
"band_gap": 2.3186,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011659,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.116000Z",
"spacegroup": 156
}
]
}