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"created_at": "2022-09-04T14:36:06.720286Z",
"updated_at": "2022-09-04T14:36:06.720313Z",
"structure_string": "As2 I4 F12\n1.0\n5.747545 -0.562864 0.412208\n0.823882 8.546907 -1.177805\n-0.971247 -3.012231 8.068383\nAs I F\n2 4 12\ndirect\n0.445871 0.356561 0.356560 As\n0.554129 0.643441 0.643440 As\n0.800507 0.901908 0.272496 I\n0.800506 0.272496 0.901908 I\n0.199493 0.098093 0.727505 I\n0.199493 0.727505 0.098093 I\n0.604225 0.839026 0.839026 F\n0.271601 0.470889 0.278702 F\n0.308833 0.511815 0.881744 F\n0.308833 0.881744 0.511815 F\n0.728399 0.529112 0.721299 F\n0.747793 0.321396 0.321396 F\n0.691167 0.488186 0.118257 F\n0.252207 0.678605 0.678605 F\n0.691167 0.118257 0.488186 F\n0.728399 0.721299 0.529112 F\n0.395775 0.160975 0.160975 F\n0.271601 0.278702 0.470888 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"As",
"I",
"F"
],
"chemical_system": "As-F-I",
"density": 3.854487222334471,
"density_atomic": 0.047187822764111716,
"volume": 381.45434448163905,
"volume_molar": 12.762065311010888,
"formula_full": "As2 I4 F12",
"formula_reduced": "As(IF3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.0431715944444448,
"spacegroup": 12
}
]
}