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"structure_string": "Bi4 Ir4 O14\n1.0\n6.387040 0.000000 3.687560\n2.129013 6.021759 3.687560\n-0.000000 -0.000000 7.375120\nBi Ir O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n-0.000000 0.500000 0.500000 Bi\n0.500000 -0.000000 0.500000 Bi\n0.000000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n-0.000000 0.500000 0.000000 Ir\n0.500000 -0.000000 0.000000 Ir\n0.625000 0.625000 0.625000 O\n0.918969 0.918969 0.331031 O\n0.918969 0.331031 0.918969 O\n0.081030 0.668969 0.081031 O\n0.331030 0.918969 0.331031 O\n0.331031 0.331031 0.918969 O\n0.668969 0.668969 0.081031 O\n0.668969 0.081031 0.081031 O\n0.331030 0.918969 0.918969 O\n0.668969 0.081031 0.668969 O\n0.918969 0.331031 0.331031 O\n0.081031 0.081031 0.668969 O\n0.375000 0.375000 0.375000 O\n0.081030 0.668969 0.668969 O\n",
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"structure_string": "Ho4 Ti4 O14\n1.0\n7.154494 -0.000000 -0.000000\n3.577248 6.195973 -0.000000\n3.577248 2.065324 5.841620\nHo Ti O\n4 4 14\ndirect\n0.000001 0.499999 0.500000 Ho\n0.500000 0.500000 0.000000 Ho\n0.500000 -0.000000 0.500000 Ho\n0.500000 0.499999 0.500000 Ho\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 -0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.668836 0.081164 0.081164 O\n0.918836 0.331164 0.331164 O\n0.918836 0.918835 0.331164 O\n0.625000 0.624999 0.625000 O\n0.331165 0.331163 0.918836 O\n0.331165 0.918835 0.331164 O\n0.375000 0.375000 0.375000 O\n0.081165 0.668835 0.668836 O\n0.081164 0.081164 0.668836 O\n0.081164 0.668836 0.081164 O\n0.918836 0.331163 0.918836 O\n0.668836 0.081164 0.668836 O\n0.668836 0.668836 0.081164 O\n0.331165 0.918835 0.918836 O\n",
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"created_at": "2022-09-04T14:38:05.919336Z",
"updated_at": "2022-09-04T14:38:05.919352Z",
"structure_string": "Yb8 Cl12 O2\n1.0\n4.440533 -7.691228 -0.000000\n4.440533 7.691228 0.000000\n0.000000 0.000000 6.698765\nYb Cl O\n8 12 2\ndirect\n0.333333 0.666667 0.569925 Yb\n0.396297 0.198148 0.498403 Yb\n0.603702 0.801851 0.998403 Yb\n0.198148 0.801851 0.998403 Yb\n0.198148 0.396297 0.998403 Yb\n0.801851 0.603702 0.498403 Yb\n0.801851 0.198148 0.498403 Yb\n0.666667 0.333333 0.069925 Yb\n0.725188 0.862594 0.611211 Cl\n0.137406 0.274811 0.611211 Cl\n0.137405 0.862594 0.611211 Cl\n0.274811 0.137406 0.111210 Cl\n0.069580 0.534790 0.288562 Cl\n0.930419 0.465209 0.788562 Cl\n0.534790 0.465209 0.788562 Cl\n0.862594 0.137405 0.111210 Cl\n0.465209 0.930419 0.288562 Cl\n0.862594 0.725188 0.111210 Cl\n0.465209 0.534790 0.288562 Cl\n0.534790 0.069580 0.788562 Cl\n0.333333 0.666667 0.894054 O\n0.666667 0.333333 0.394054 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Yb",
"Cl",
"O"
],
"chemical_system": "Cl-O-Yb",
"density": 6.683829794398065,
"density_atomic": 0.0480802984597326,
"volume": 457.56787509181265,
"volume_molar": 12.525173413895425,
"formula_full": "Yb8 Cl12 O2",
"formula_reduced": "Yb4Cl6O",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.0,
"spacegroup": 186
}
]
}