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"structure_string": "Ba8 Br12 O2\n1.0\n10.135893 -0.000000 0.000000\n0.000000 10.135893 0.000000\n-0.000000 -0.000000 7.627844\nBa Br O\n8 12 2\ndirect\n0.500000 0.733398 0.840103 Ba\n0.233398 0.000000 0.340103 Ba\n0.766602 0.000000 0.340103 Ba\n0.500000 0.266602 0.840103 Ba\n0.000000 0.233398 0.659896 Ba\n0.733398 0.500000 0.159897 Ba\n0.266602 0.500000 0.159897 Ba\n0.000000 0.766602 0.659896 Ba\n0.701581 0.701581 0.500000 Br\n0.298418 0.701581 0.500000 Br\n0.000000 0.500000 0.900214 Br\n0.000000 0.500000 0.400215 Br\n0.701581 0.298418 0.500000 Br\n0.298418 0.298418 0.500000 Br\n0.500000 0.000000 0.599785 Br\n0.798418 0.201582 0.000000 Br\n0.500000 0.000000 0.099785 Br\n0.798418 0.798418 0.000000 Br\n0.201582 0.798418 0.000000 Br\n0.201582 0.201582 0.000000 Br\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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"structure_string": "Al18 Co4\n1.0\n6.204798 0.000000 -0.511973\n0.000000 6.304207 0.000000\n0.006139 0.000000 8.579269\nAl Co\n18 4\ndirect\n0.000000 0.000000 0.000000 Al\n0.783019 0.116422 0.454633 Al\n0.216982 0.616422 0.045367 Al\n0.216982 0.883579 0.545367 Al\n0.783019 0.383579 0.954633 Al\n0.609994 0.690377 0.502869 Al\n0.390007 0.190377 0.997132 Al\n0.390007 0.309624 0.497132 Al\n0.912271 0.791987 0.272269 Al\n0.609994 0.809624 0.002868 Al\n0.087729 0.208013 0.727732 Al\n0.912271 0.708013 0.772269 Al\n0.594979 0.469772 0.230544 Al\n0.405022 0.969772 0.269456 Al\n0.405022 0.530229 0.769456 Al\n0.594979 0.030229 0.730545 Al\n0.000000 0.500000 0.500000 Al\n0.087729 0.291987 0.227732 Al\n0.263514 0.620070 0.333574 Co\n0.736486 0.379931 0.666426 Co\n0.263514 0.879931 0.833575 Co\n0.736486 0.120069 0.166426 Co\n",
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"structure_string": "Cd6 B4 O12\n1.0\n4.826968 0.000000 0.000000\n0.000000 6.046836 0.000000\n0.000000 0.000000 9.111821\nCd B O\n6 4 12\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.000000 0.689206 Cd\n0.000000 0.500000 0.810794 Cd\n0.500000 0.000000 0.310794 Cd\n0.000000 0.500000 0.189206 Cd\n0.500000 0.500000 0.500000 Cd\n0.033528 0.239860 0.500000 B\n0.533528 0.260140 0.000000 B\n0.966473 0.760141 0.500000 B\n0.466472 0.739860 0.000000 B\n0.678149 0.217904 0.130339 O\n0.821852 0.717904 0.369661 O\n0.178149 0.282096 0.369661 O\n0.821852 0.717904 0.630339 O\n0.242094 0.821320 0.500000 O\n0.757907 0.178680 0.500000 O\n0.257906 0.321320 0.000000 O\n0.678149 0.217904 0.869660 O\n0.178149 0.282096 0.630339 O\n0.321851 0.782097 0.869660 O\n0.321851 0.782097 0.130339 O\n0.742094 0.678681 0.000000 O\n",
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"created_at": "2022-09-04T14:35:51.299537Z",
"updated_at": "2022-09-04T14:35:51.299561Z",
"structure_string": "La4 Zr4 O14\n1.0\n6.643415 -0.000000 3.835577\n2.214472 6.263472 3.835577\n-0.000000 -0.000000 7.671154\nLa Zr O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 La\n-0.000000 0.500000 0.500000 La\n0.500000 0.000000 0.500000 La\n0.500000 0.500000 0.000001 La\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.500000 0.000000 0.000000 Zr\n-0.000000 0.500000 0.000000 Zr\n0.082188 0.667812 0.082188 O\n0.667812 0.082188 0.667812 O\n0.667812 0.082188 0.082188 O\n0.624999 0.625000 0.625000 O\n0.917812 0.332188 0.332188 O\n0.332187 0.917812 0.332188 O\n0.332187 0.332188 0.917812 O\n0.917811 0.917812 0.332189 O\n0.917812 0.332188 0.917813 O\n0.082188 0.667812 0.667812 O\n0.332187 0.917812 0.917813 O\n0.375000 0.375000 0.375000 O\n0.667812 0.667812 0.082189 O\n0.082188 0.082188 0.667812 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"La",
"Zr",
"O"
],
"chemical_system": "La-O-Zr",
"density": 5.953896315481019,
"density_atomic": 0.06892161673336099,
"volume": 319.2031911426574,
"volume_molar": 8.737666127737583,
"formula_full": "La4 Zr4 O14",
"formula_reduced": "La2Zr2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.8764030454545457,
"spacegroup": 227
}
]
}