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{
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{
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"id": "jvasp-32171",
"created_at": "2022-09-04T14:38:17.314617Z",
"updated_at": "2022-09-04T14:38:17.314650Z",
"structure_string": "As4 Cl8 F12\n1.0\n6.238171 -0.000000 -0.000000\n-0.000000 8.584088 -0.000000\n-0.000000 0.000000 8.584088\nAs Cl F\n4 8 12\ndirect\n0.000000 0.750000 0.250000 As\n0.321497 0.250000 0.250000 As\n0.678503 0.750000 0.750000 As\n0.000000 0.250000 0.750000 As\n0.199093 0.703389 0.058227 Cl\n0.199093 0.058227 0.796611 Cl\n0.800907 0.203389 0.558227 Cl\n0.800907 0.941773 0.203389 Cl\n0.800907 0.558227 0.296611 Cl\n0.800907 0.296611 0.941773 Cl\n0.199093 0.796611 0.441773 Cl\n0.199093 0.441773 0.703389 Cl\n0.392688 0.750000 0.750000 F\n0.040001 0.250000 0.250000 F\n0.324146 0.326526 0.057356 F\n0.324146 0.173474 0.442644 F\n0.324146 0.442644 0.326526 F\n0.675854 0.942644 0.826526 F\n0.675854 0.673474 0.942644 F\n0.675854 0.826526 0.557356 F\n0.675854 0.557356 0.673474 F\n0.607312 0.250000 0.250000 F\n0.959999 0.750000 0.750000 F\n0.324146 0.057356 0.173474 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"As",
"Cl",
"F"
],
"chemical_system": "As-Cl-F",
"density": 2.9307602026248465,
"density_atomic": 0.05221143671637281,
"volume": 459.6694040498204,
"volume_molar": 11.534141059388883,
"formula_full": "As4 Cl8 F12",
"formula_reduced": "AsCl2F3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.1433462839062502,
"spacegroup": 85
}
]
}