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"structure_string": "Ce2 Mn3 Cu9 As7\n1.0\n9.754776 0.000000 0.000000\n-4.877387 8.447884 0.000000\n-0.000000 -0.000000 3.872469\nCe Mn Cu As\n2 3 9 7\ndirect\n0.333333 0.666666 -0.000000 Ce\n0.000000 0.000000 0.500000 Ce\n0.784010 0.254953 0.500000 Mn\n0.745046 0.529055 0.500000 Mn\n0.470945 0.215990 0.500000 Mn\n0.303456 0.368116 0.500000 Cu\n0.064662 0.696544 0.500000 Cu\n0.631883 0.935338 0.500000 Cu\n0.948458 0.485189 -0.000000 Cu\n0.514811 0.463267 -0.000000 Cu\n0.191169 0.895282 -0.000000 Cu\n0.704112 0.808830 -0.000000 Cu\n0.104718 0.295887 -0.000000 Cu\n0.536733 0.051542 -0.000000 Cu\n0.557674 0.636980 0.500000 As\n0.816610 0.100934 -0.000000 As\n0.899066 0.715674 -0.000000 As\n0.284325 0.183390 -0.000000 As\n0.363019 0.920693 0.500000 As\n0.079306 0.442326 0.500000 As\n0.666667 0.333333 -0.000000 As\n",
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"structure_string": "Nd1 P3 H6 O12\n1.0\n6.578574 0.000000 0.000000\n-3.289288 5.697212 0.000000\n-0.000000 -0.000000 6.162451\nNd P H O\n1 3 6 12\ndirect\n0.000000 0.000000 0.000000 Nd\n0.283014 0.382139 0.500000 P\n0.617860 0.900874 0.500000 P\n0.099125 0.716986 0.500000 P\n0.966826 0.458887 0.125537 H\n0.541112 0.507940 0.125537 H\n0.492060 0.033173 0.125537 H\n0.966826 0.458887 0.874463 H\n0.541112 0.507940 0.874463 H\n0.492060 0.033173 0.874463 H\n0.981695 0.375564 -0.000000 O\n-0.005855 0.732130 0.710342 O\n0.737984 0.005855 0.710342 O\n0.267869 0.262015 0.710342 O\n-0.005855 0.732130 0.289658 O\n0.093702 0.469209 0.500000 O\n0.267869 0.262015 0.289658 O\n0.375506 0.906297 0.500000 O\n0.530791 0.624493 0.500000 O\n0.624435 0.606132 -0.000000 O\n0.737984 0.005855 0.289658 O\n0.393868 0.018304 -0.000000 O\n",
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"structure_string": "Er2 Mn12 P7\n1.0\n9.096342 0.000000 0.000000\n-4.548171 7.877663 0.000000\n-0.000000 -0.000000 3.650585\nEr Mn P\n2 12 7\ndirect\n0.333333 0.666666 -0.000000 Er\n0.000000 0.000000 0.500001 Er\n0.451679 0.215282 0.500001 Mn\n0.763602 0.548321 0.500001 Mn\n0.784718 0.236397 0.500001 Mn\n0.096979 0.721565 0.500001 Mn\n0.624586 0.903021 0.500001 Mn\n0.278434 0.375413 0.500001 Mn\n0.942125 0.489143 -0.000000 Mn\n0.547017 0.057875 -0.000000 Mn\n0.236364 0.948275 -0.000000 Mn\n0.711911 0.763636 -0.000000 Mn\n0.051724 0.288088 -0.000000 Mn\n0.510856 0.452983 -0.000000 Mn\n0.546151 0.615857 0.500001 P\n0.791256 0.052665 -0.000000 P\n0.947335 0.738591 -0.000000 P\n0.261409 0.208744 -0.000000 P\n0.384143 0.930295 0.500001 P\n0.069705 0.453848 0.500001 P\n0.666667 0.333333 -0.000000 P\n",
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{
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"structure_string": "Gd1 H9 C5 N2 O8\n1.0\n6.475040 0.109364 1.831058\n2.503610 5.972440 1.831058\n0.132487 0.089742 6.587188\nGd H C N O\n1 9 5 2 8\ndirect\n0.052329 0.947671 0.000000 Gd\n0.969312 0.030688 0.500001 H\n0.618407 0.754018 0.101328 H\n0.245982 0.381592 0.898673 H\n0.844369 0.594925 0.396919 H\n0.405075 0.155631 0.603082 H\n0.552933 0.696830 0.524013 H\n0.303170 0.447067 0.475988 H\n0.604268 0.425190 0.820333 H\n0.574810 0.395732 0.179668 H\n0.574364 0.243027 0.300760 C\n0.756973 0.425635 0.699241 C\n0.115384 0.405536 0.048056 C\n0.594464 0.884616 0.951945 C\n0.124380 0.875620 0.500000 C\n0.716962 0.586332 0.526680 N\n0.413668 0.283038 0.473321 N\n0.214719 0.795829 0.666953 O\n0.204171 0.785281 0.333048 O\n0.950737 0.281895 0.729158 O\n0.718104 0.049263 0.270843 O\n0.420703 0.935516 0.874915 O\n0.064484 0.579297 0.125086 O\n0.737440 0.971848 0.868632 O\n0.028151 0.262560 0.131369 O\n",
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"created_at": "2022-09-04T14:38:36.115392Z",
"updated_at": "2022-09-04T14:38:36.115406Z",
"structure_string": "Li4 Os2 O12\n1.0\n6.381042 0.032224 1.525835\n0.033732 6.381034 1.525835\n0.003289 0.003288 5.140335\nLi Os O\n4 2 12\ndirect\n-0.000000 0.500000 0.500001 Li\n0.500000 -0.000000 0.000001 Li\n0.459432 0.540567 0.250001 Li\n0.540568 0.459432 0.750002 Li\n0.802208 0.197791 0.250001 Os\n0.197792 0.802208 0.750002 Os\n0.474298 0.730210 0.878918 O\n0.269790 0.525701 0.621085 O\n0.789119 0.943218 0.204645 O\n0.056781 0.210880 0.295358 O\n0.210880 0.056781 0.795359 O\n0.850964 0.356484 0.898769 O\n0.643515 0.149035 0.601235 O\n0.730210 0.474298 0.378918 O\n0.356484 0.850964 0.398769 O\n0.149035 0.643515 0.101234 O\n0.943219 0.789119 0.704645 O\n0.525702 0.269789 0.121085 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Os",
"O"
],
"chemical_system": "Li-O-Os",
"density": 4.763508707103669,
"density_atomic": 0.08602847491113086,
"volume": 209.2330477623178,
"volume_molar": 7.000171473713782,
"formula_full": "Li4 Os2 O12",
"formula_reduced": "Li2OsO6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 2.7440406666666672,
"spacegroup": 15
}
]
}