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"created_at": "2022-09-04T14:37:59.634106Z",
"updated_at": "2022-09-04T14:37:59.634126Z",
"structure_string": "As8 Cl12 O4 F20\n1.0\n0.000000 5.830150 -0.060938\n18.399294 0.000000 0.000000\n0.000000 -2.287563 -7.460645\nAs Cl O F\n8 12 4 20\ndirect\n0.560072 0.620780 0.169722 As\n0.145168 0.611142 0.797159 As\n0.560072 0.879219 0.669722 As\n0.439929 0.379220 0.830279 As\n0.854833 0.388858 0.202842 As\n0.439929 0.120780 0.330279 As\n0.854833 0.111142 0.702842 As\n0.145168 0.888858 0.297158 As\n0.670896 0.134782 0.893675 Cl\n0.329105 0.634782 0.606326 Cl\n0.882546 0.531952 0.694270 Cl\n0.882546 0.968047 0.194269 Cl\n0.028244 0.207599 0.663986 Cl\n0.117455 0.031952 0.805731 Cl\n0.028244 0.292401 0.163986 Cl\n0.971756 0.792401 0.336015 Cl\n0.329105 0.865218 0.106326 Cl\n0.971757 0.707599 0.836015 Cl\n0.670896 0.365218 0.393675 Cl\n0.117455 0.468047 0.305731 Cl\n0.673487 0.072076 0.513995 O\n0.673487 0.427924 0.013994 O\n0.326513 0.927924 0.486006 O\n0.326513 0.572076 -0.013994 O\n0.431292 0.039293 0.207784 F\n0.326293 0.844985 0.749817 F\n0.214352 0.412197 0.919680 F\n0.225950 0.339686 0.646848 F\n0.214352 0.087803 0.419680 F\n0.462060 0.300247 0.965323 F\n0.774051 0.660314 0.353153 F\n0.774051 0.839686 0.853153 F\n0.568709 0.960707 0.792217 F\n0.462059 0.199753 0.465323 F\n0.326293 0.655015 0.249817 F\n0.537941 0.800247 0.534678 F\n0.431293 0.460707 0.707784 F\n0.568708 0.539293 0.292217 F\n0.785649 0.912197 0.580321 F\n0.673708 0.155015 0.250184 F\n0.537941 0.699753 0.034677 F\n0.673708 0.344985 0.750184 F\n0.785649 0.587803 0.080321 F\n0.225949 0.160314 0.146848 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"As",
"Cl",
"O",
"F"
],
"chemical_system": "As-Cl-F-O",
"density": 3.037787095022727,
"density_atomic": 0.054803184924125704,
"volume": 802.8730458077833,
"volume_molar": 10.988669305146361,
"formula_full": "As8 Cl12 O4 F20",
"formula_reduced": "As2Cl3OF5",
"formula_anonymous": "AB2C3D5",
"energy_above_hull": 0.5939146013636365,
"spacegroup": 14
}
]
}