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"structure_string": "S10 N10 Cl2\n1.0\n7.860958 -0.039068 0.454321\n0.787607 6.968150 3.894197\n-0.000838 -0.114444 8.465992\nS N Cl\n10 10 2\ndirect\n0.780402 0.623492 0.106334 S\n0.219599 0.376508 0.893665 S\n0.280402 0.729827 0.893666 S\n0.250000 0.227676 0.544648 S\n0.750000 0.772324 0.455352 S\n0.207501 0.091107 0.267990 S\n0.292500 0.640903 0.267991 S\n0.792500 0.908894 0.732009 S\n0.707501 0.359097 0.732009 S\n0.719599 0.270173 0.106334 S\n0.750000 0.404631 0.190737 N\n0.795787 0.706047 0.896967 N\n0.704213 0.396986 0.896967 N\n0.227564 0.106205 0.445975 N\n0.272437 0.447820 0.445975 N\n0.772437 0.893795 0.554025 N\n0.727564 0.552180 0.554025 N\n0.204213 0.293953 0.103033 N\n0.295787 0.603014 0.103033 N\n0.250000 0.595369 0.809263 N\n0.500000 -0.000000 0.000000 Cl\n0.000000 -0.000000 0.000000 Cl\n",
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"structure_string": "Sr2 Al4 Cl16\n1.0\n0.000000 6.663361 -0.141576\n6.981003 0.000000 0.000000\n0.000000 -0.664589 -12.907783\nSr Al Cl\n2 4 16\ndirect\n0.500000 0.171032 0.750000 Sr\n0.500000 0.828968 0.250000 Sr\n0.683095 0.256559 0.413491 Al\n0.683095 0.743441 0.913491 Al\n0.316905 0.743441 0.586509 Al\n0.316905 0.256559 0.086509 Al\n0.146045 0.008489 0.132572 Cl\n0.735706 0.670680 0.074535 Cl\n0.853954 0.991511 0.867428 Cl\n0.624890 0.829044 0.617283 Cl\n0.230848 0.506324 0.173290 Cl\n0.375110 0.170956 0.382717 Cl\n0.769151 0.493675 0.826710 Cl\n0.230848 0.493675 0.673290 Cl\n0.264294 0.329319 0.925465 Cl\n0.146045 0.991511 0.632572 Cl\n0.624890 0.170956 0.117283 Cl\n0.375110 0.829044 0.882717 Cl\n0.735706 0.329319 0.574535 Cl\n0.769152 0.506324 0.326710 Cl\n0.264294 0.670680 0.425465 Cl\n0.853954 0.008489 0.367428 Cl\n",
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"structure_string": "Dy4 Mn4 O14\n1.0\n0.000000 4.976997 4.976997\n4.976997 0.000000 4.976997\n4.976997 4.976997 0.000000\nDy Mn O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Dy\n0.500000 0.500000 0.000000 Dy\n0.000000 0.500000 0.500000 Dy\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.921707 0.328294 0.921707 O\n0.625000 0.625000 0.625000 O\n0.328294 0.328294 0.921707 O\n0.921707 0.921707 0.328294 O\n0.328294 0.921707 0.328294 O\n0.671707 0.078294 0.671707 O\n0.078294 0.078294 0.671707 O\n0.375000 0.375000 0.375000 O\n0.671707 0.671707 0.078294 O\n0.078294 0.671707 0.671707 O\n0.921707 0.328294 0.328294 O\n0.671707 0.078294 0.078294 O\n0.078294 0.671707 0.078294 O\n0.328294 0.921707 0.921707 O\n",
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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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"created_at": "2022-09-04T14:38:19.178790Z",
"updated_at": "2022-09-04T14:38:19.178816Z",
"structure_string": "Yb2 Ga14 Au6\n1.0\n7.197922 -0.038178 4.529609\n2.482326 6.756448 4.529609\n-0.055009 -0.038178 8.504376\nYb Ga Au\n2 14 6\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.426921 0.646242 0.828584 Ga\n0.171417 0.573079 0.353758 Ga\n0.328584 0.146242 0.926921 Ga\n0.146242 0.926921 0.328584 Ga\n0.750000 0.750000 0.750001 Ga\n0.250000 0.250000 0.250000 Ga\n0.926921 0.328583 0.146243 Ga\n0.573079 0.353758 0.171417 Ga\n0.073080 0.671416 0.853758 Ga\n0.853758 0.073079 0.671417 Ga\n0.671417 0.853758 0.073080 Ga\n0.828584 0.426920 0.646243 Ga\n0.646242 0.828583 0.426921 Ga\n0.353758 0.171416 0.573080 Ga\n0.750000 0.067044 0.432956 Au\n0.067045 0.432955 0.750001 Au\n0.567045 0.250000 0.932956 Au\n0.250000 0.932955 0.567045 Au\n0.932956 0.567044 0.250000 Au\n0.432956 0.750000 0.067045 Au\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Yb",
"Ga",
"Au"
],
"chemical_system": "Au-Ga-Yb",
"density": 9.973535179539281,
"density_atomic": 0.05277012676753139,
"volume": 416.9025421696778,
"volume_molar": 11.412026327943797,
"formula_full": "Yb2 Ga14 Au6",
"formula_reduced": "YbGa7Au3",
"formula_anonymous": "AB3C7",
"energy_above_hull": 0.0,
"spacegroup": 167
}
]
}