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"created_at": "2022-09-04T14:35:42.566331Z",
"updated_at": "2022-09-04T14:35:42.566358Z",
"structure_string": "Nb12 Cl20 O8\n1.0\n6.732077 0.000000 0.000000\n0.000000 8.162628 0.000000\n0.000000 0.000000 14.592478\nNb Cl O\n12 20 8\ndirect\n0.000000 0.027878 0.134063 Nb\n0.711831 0.741903 0.259876 Nb\n0.788169 0.241903 0.240124 Nb\n0.788169 0.758097 0.759876 Nb\n0.288169 0.258097 0.740124 Nb\n0.711831 0.258097 0.740124 Nb\n0.211831 0.758097 0.759876 Nb\n0.211831 0.241903 0.240124 Nb\n0.500000 0.472122 0.634063 Nb\n0.500000 0.527878 0.365937 Nb\n0.288169 0.741903 0.259876 Nb\n0.000000 0.972122 0.865937 Nb\n0.500000 0.206621 0.360251 Cl\n0.000000 0.222987 0.627991 Cl\n0.000000 0.777013 0.372009 Cl\n0.500000 0.722988 0.872009 Cl\n0.500000 0.277013 0.127991 Cl\n0.000000 0.293379 0.860251 Cl\n0.000000 0.706621 0.139749 Cl\n0.500000 0.793379 0.639749 Cl\n0.500000 0.291851 0.874992 Cl\n0.000000 0.791851 0.625008 Cl\n0.500000 0.708149 0.125008 Cl\n0.500000 0.829795 0.390618 Cl\n0.000000 0.670206 0.890618 Cl\n0.000000 0.329795 0.109383 Cl\n0.500000 0.170205 0.609383 Cl\n0.255931 0.500000 0.500000 Cl\n0.755932 0.000000 0.000000 Cl\n0.744069 0.500000 0.500000 Cl\n0.000000 0.208149 0.374992 Cl\n0.244069 0.000000 0.000000 Cl\n0.223539 0.991530 0.226348 O\n0.223539 0.008471 0.773652 O\n0.276461 0.491530 0.273652 O\n0.276461 0.508471 0.726349 O\n0.776462 0.008471 0.773652 O\n0.776462 0.991530 0.226348 O\n0.723539 0.508471 0.726349 O\n0.723539 0.491530 0.273652 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Nb",
"Cl",
"O"
],
"chemical_system": "Cl-Nb-O",
"density": 4.042086484930327,
"density_atomic": 0.04988291964624036,
"volume": 801.8776824546751,
"volume_molar": 12.07255069011159,
"formula_full": "Nb12 Cl20 O8",
"formula_reduced": "Nb3Cl5O2",
"formula_anonymous": "A2B3C5",
"energy_above_hull": 2.4360365537499997,
"spacegroup": 58
}
]
}