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"id": "mp-754304",
"created_at": "2022-09-04T14:45:10.816935Z",
"structure_string": "Ba4 Y4 I20\n1.0\n8.057575 0.000000 0.000000\n0.000000 8.614817 0.000000\n0.000000 0.000000 18.914379\nBa Y I\n4 4 20\ndirect\n0.767059 0.707295 0.666388 Ba\n0.267059 0.792705 0.333612 Ba\n0.732941 0.292705 0.166388 Ba\n0.232941 0.207295 0.833612 Ba\n0.327963 0.126919 0.585090 Y\n0.827963 0.373081 0.414910 Y\n0.172037 0.873081 0.085090 Y\n0.672037 0.626919 0.914910 Y\n0.142854 0.911669 0.684568 I\n0.599274 0.094918 0.693133 I\n0.155532 0.384880 0.660044 I\n0.480751 0.858304 0.506065 I\n0.542134 0.393679 0.522564 I\n0.042134 0.106321 0.477436 I\n0.980751 0.641696 0.493935 I\n0.655532 0.115120 0.339956 I\n0.099274 0.405082 0.306867 I\n0.642854 0.588331 0.315432 I\n0.357146 0.088331 0.184568 I\n0.900726 0.905082 0.193133 I\n0.344468 0.615120 0.160044 I\n0.019249 0.141696 0.006065 I\n0.957866 0.606321 0.022564 I\n0.457866 0.893679 0.977436 I\n0.519249 0.358304 0.993935 I\n0.844468 0.884880 0.839956 I\n0.400726 0.594918 0.806867 I\n0.857146 0.411669 0.815432 I\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Y",
"I"
],
"chemical_system": "Ba-I-Y",
"density": 4.354579701248428,
"density_atomic": 0.021326300839580686,
"volume": 1312.93280586351,
"volume_molar": 28.238093447613615,
"formula_full": "Ba4 Y4 I20",
"formula_reduced": "BaYI5",
"formula_anonymous": "ABC5",
"energy": -113.47226729,
"energy_per_atom": -4.052580974642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.89226729,
"band_gap": 2.7805,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004826,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.874000Z",
"spacegroup": 19
}
]
}