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"id": "mp-28730",
"created_at": "2022-09-04T14:40:53.372762Z",
"structure_string": "In28 Cl36\n1.0\n12.428535 0.000000 0.000000\n0.000000 12.428535 0.000000\n0.000000 0.000000 12.428535\nIn Cl\n28 36\ndirect\n0.817801 0.433053 0.328856 In\n0.317801 0.066947 0.671144 In\n0.182199 0.933053 0.171144 In\n0.066947 0.671144 0.317801 In\n0.171144 0.182199 0.933053 In\n0.671144 0.317801 0.066947 In\n0.433053 0.328856 0.817801 In\n0.328856 0.817801 0.433053 In\n0.933053 0.171144 0.182199 In\n0.566947 0.828856 0.682199 In\n0.828856 0.682199 0.566947 In\n0.682199 0.566947 0.828856 In\n0.182199 0.566947 0.671144 In\n0.682199 0.933053 0.328856 In\n0.817801 0.066947 0.828856 In\n0.933053 0.328856 0.682199 In\n0.828856 0.817801 0.066947 In\n0.328856 0.682199 0.933053 In\n0.566947 0.671144 0.182199 In\n0.671144 0.182199 0.566947 In\n0.066947 0.828856 0.817801 In\n0.433053 0.171144 0.317801 In\n0.171144 0.317801 0.433053 In\n0.317801 0.433053 0.171144 In\n0.500000 0.500000 0.500000 In\n0.500000 0.000000 0.000000 In\n0.000000 0.000000 0.500000 In\n0.000000 0.500000 0.000000 In\n0.950096 0.195577 0.456870 Cl\n0.450096 0.304423 0.543130 Cl\n0.049904 0.695577 0.043130 Cl\n0.304423 0.543130 0.450096 Cl\n0.043130 0.049904 0.695577 Cl\n0.543130 0.450096 0.304423 Cl\n0.195577 0.456870 0.950096 Cl\n0.456870 0.950096 0.195577 Cl\n0.695577 0.043130 0.049904 Cl\n0.804423 0.956870 0.549904 Cl\n0.956870 0.549904 0.804423 Cl\n0.549904 0.804423 0.956870 Cl\n0.049904 0.804423 0.543130 Cl\n0.549904 0.695577 0.456870 Cl\n0.950096 0.304423 0.956870 Cl\n0.832962 0.667038 0.332962 Cl\n0.695577 0.456870 0.549904 Cl\n0.456870 0.549904 0.695577 Cl\n0.804423 0.543130 0.049904 Cl\n0.543130 0.049904 0.804423 Cl\n0.304423 0.956870 0.950096 Cl\n0.195577 0.043130 0.450096 Cl\n0.043130 0.450096 0.195577 Cl\n0.450096 0.195577 0.043130 Cl\n0.167038 0.332962 0.667038 Cl\n0.332962 0.667038 0.167038 Cl\n0.667038 0.167038 0.332962 Cl\n0.832962 0.832962 0.832962 Cl\n0.000000 0.000000 0.000000 Cl\n0.500000 0.000000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n0.000000 0.500000 0.500000 Cl\n0.167038 0.167038 0.167038 Cl\n0.332962 0.832962 0.667038 Cl\n0.667038 0.332962 0.832962 Cl\n0.956870 0.950096 0.304423 Cl\n",
"nsites": 64,
"nelements": 2,
"elements": [
"In",
"Cl"
],
"chemical_system": "Cl-In",
"density": 3.8846583936148664,
"density_atomic": 0.03333651179620812,
"volume": 1919.816937994086,
"volume_molar": 18.064699740675902,
"formula_full": "In28 Cl36",
"formula_reduced": "In7Cl9",
"formula_anonymous": "A7B9",
"energy": -222.98343439,
"energy_per_atom": -3.48411616234375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.87943439,
"band_gap": 2.1714,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016393,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.385000Z",
"spacegroup": 205
}
]
}