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"structure_string": "Ca2 Mn8 O12\n1.0\n3.110238 0.000000 0.000000\n-1.555119 5.065912 -0.000000\n0.000000 -0.000000 15.280355\nCa Mn O\n2 8 12\ndirect\n0.663555 0.327111 0.750000 Ca\n0.336445 0.672889 0.250000 Ca\n0.862613 0.725229 0.042722 Mn\n0.409449 0.818897 0.634169 Mn\n0.137385 0.274770 0.957277 Mn\n0.590551 0.181103 0.365832 Mn\n0.862613 0.725229 0.457277 Mn\n0.137385 0.274770 0.542722 Mn\n0.590551 0.181103 0.134168 Mn\n0.409449 0.818897 0.865831 Mn\n0.780306 0.560613 0.577598 O\n0.219693 0.439388 0.422401 O\n0.219693 0.439388 0.077598 O\n0.780306 0.560613 0.922402 O\n0.050381 0.100760 0.653915 O\n0.499999 0.000000 0.500000 O\n0.949620 0.899240 0.153915 O\n0.050381 0.100760 0.846085 O\n0.499999 0.000000 0.000000 O\n0.330680 0.661361 0.750000 O\n0.949620 0.899240 0.346085 O\n0.669318 0.338637 0.250000 O\n",
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{
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"structure_string": "Nb4 Hg4 O14\n1.0\n6.512620 0.000000 3.760063\n2.170873 6.140157 3.760063\n0.000000 0.000000 7.520126\nNb Hg O\n4 4 14\ndirect\n0.000000 0.000000 0.000000 Nb\n-0.000000 -0.000000 0.500000 Nb\n0.500000 -0.000000 -0.000000 Nb\n-0.000000 0.500000 -0.000000 Nb\n0.500000 0.500000 0.500000 Hg\n-0.000000 0.500000 0.500000 Hg\n0.500000 -0.000000 0.500000 Hg\n0.500000 0.500000 -0.000000 Hg\n0.065146 0.684854 0.065146 O\n0.684854 0.065146 0.684854 O\n0.684854 0.065146 0.065146 O\n0.625000 0.625000 0.625000 O\n0.934854 0.315146 0.315146 O\n0.315145 0.934854 0.315146 O\n0.315146 0.315146 0.934854 O\n0.934853 0.934854 0.315146 O\n0.934854 0.315146 0.934854 O\n0.065146 0.684854 0.684854 O\n0.315145 0.934854 0.934854 O\n0.375000 0.375000 0.375000 O\n0.684853 0.684854 0.065146 O\n0.065146 0.065146 0.684854 O\n",
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"structure_string": "Rb4 Pd2 N4 Cl4 O8\n1.0\n6.721273 0.000000 -3.444413\n-0.000000 7.641292 0.000000\n0.110478 -0.000000 8.495584\nRb Pd N Cl O\n4 2 4 4 8\ndirect\n0.862912 0.000000 0.725825 Rb\n0.637087 0.500000 0.274175 Rb\n0.362913 0.500000 0.725825 Rb\n0.137087 0.000000 0.274175 Rb\n0.500000 0.000000 0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.133974 0.500000 0.267949 N\n0.366026 0.000000 0.732051 N\n0.633974 0.000000 0.267949 N\n0.866025 0.500000 0.732051 N\n0.218697 0.718869 0.000000 Cl\n0.781302 0.281131 0.000000 Cl\n0.281302 0.218869 0.000000 Cl\n0.718697 0.781131 0.000000 Cl\n0.779635 0.097613 0.351137 O\n0.220365 0.902386 0.648863 O\n0.279635 0.402386 0.351136 O\n0.720365 0.597613 0.648863 O\n0.071502 0.597613 0.351136 O\n0.928498 0.402386 0.648863 O\n0.571501 0.902386 0.351137 O\n0.428498 0.097613 0.648863 O\n",
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"structure_string": "Dy4 Nb4 O14\n1.0\n-0.000000 5.179587 5.179587\n5.179587 0.000000 5.179587\n5.179587 5.179587 0.000000\nDy Nb O\n4 4 14\ndirect\n0.500000 0.000000 0.000000 Dy\n0.000000 0.000000 0.000000 Dy\n0.000000 0.500000 0.000000 Dy\n0.000000 0.000000 0.500000 Dy\n0.500000 0.000000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.500000 0.500000 0.500000 Nb\n0.404075 0.845925 0.404075 O\n0.845925 0.404075 0.845925 O\n0.845925 0.845925 0.404075 O\n0.404075 0.404075 0.845925 O\n0.154075 0.595925 0.595925 O\n0.845925 0.404075 0.404075 O\n0.154075 0.154075 0.595925 O\n0.595925 0.595925 0.154075 O\n0.595925 0.154075 0.595925 O\n0.404075 0.845925 0.845925 O\n0.595925 0.154075 0.154075 O\n0.125000 0.125000 0.125000 O\n0.154075 0.595925 0.154075 O\n0.875000 0.875000 0.875000 O\n",
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"structure_string": "Rh6 Se16\n1.0\n0.000000 6.038469 0.006352\n6.042638 0.000000 0.000000\n0.000000 -5.892559 -12.118017\nRh Se\n6 16\ndirect\n0.257536 0.985340 0.251009 Rh\n0.742464 0.014661 0.748991 Rh\n0.500000 0.000000 0.000000 Rh\n0.742464 0.485339 0.248991 Rh\n0.257536 0.514661 0.751010 Rh\n0.500000 0.500000 0.500000 Rh\n0.808577 0.875029 0.191358 Se\n0.824948 0.886781 0.939888 Se\n0.808577 0.624971 0.691358 Se\n0.824948 0.613219 0.439888 Se\n0.323867 0.619817 0.943606 Se\n0.308391 0.607906 0.187642 Se\n0.191423 0.375029 0.308642 Se\n0.676133 0.380183 0.056394 Se\n0.691610 0.392094 0.812358 Se\n0.308391 0.892094 0.687643 Se\n0.676133 0.119817 0.556394 Se\n0.175053 0.113219 0.060112 Se\n0.691610 0.107906 0.312358 Se\n0.191423 0.124971 0.808642 Se\n0.175053 0.386781 0.560112 Se\n0.323867 0.880184 0.443606 Se\n",
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"structure_string": "Sr6 Ni2 Ir2 O12\n1.0\n6.696320 0.028220 -0.202586\n-0.209659 6.693097 -0.202586\n0.027235 0.028220 6.699329\nSr Ni Ir O\n6 2 2 12\ndirect\n0.385941 0.114059 0.750000 Sr\n0.885941 0.250001 0.614059 Sr\n0.249999 0.614059 0.885940 Sr\n0.114058 0.750000 0.385941 Sr\n0.614057 0.885942 0.249999 Sr\n0.749999 0.385941 0.114058 Sr\n0.250000 0.249999 0.250000 Ni\n0.750000 0.750000 0.749999 Ni\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.499999 Ir\n0.093339 0.287225 0.963060 O\n0.787224 0.593340 0.463060 O\n0.536938 0.212775 0.406660 O\n0.406660 0.536940 0.212776 O\n0.212776 0.406661 0.536939 O\n0.712776 0.036940 0.906661 O\n0.906661 0.712777 0.036938 O\n0.036939 0.906662 0.712775 O\n0.463060 0.787224 0.593339 O\n0.593338 0.463060 0.787224 O\n0.963060 0.093339 0.287223 O\n0.287223 0.963061 0.093338 O\n",
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"structure_string": "Nb6 Te2 I14\n1.0\n3.851234 -6.670534 0.000000\n3.851234 6.670534 0.000000\n0.000000 0.000000 13.987104\nNb Te I\n6 2 14\ndirect\n0.867561 0.132438 0.249635 Nb\n0.735122 0.867561 0.749635 Nb\n0.132438 0.264876 0.749635 Nb\n0.867561 0.735122 0.249635 Nb\n0.264876 0.132438 0.249635 Nb\n0.132438 0.867561 0.749635 Nb\n0.000000 0.000000 0.100320 Te\n0.000000 0.000000 0.600320 Te\n0.498333 0.996666 0.138022 I\n0.501666 0.003333 0.638022 I\n0.996666 0.498333 0.638022 I\n0.498333 0.501666 0.138022 I\n0.830596 0.169403 0.881787 I\n0.661192 0.830596 0.381787 I\n0.169403 0.830596 0.381787 I\n0.830596 0.661192 0.881787 I\n0.338807 0.169403 0.881787 I\n0.003333 0.501666 0.138022 I\n0.333333 0.666666 0.856544 I\n0.666666 0.333333 0.356544 I\n0.169403 0.338807 0.381787 I\n0.501666 0.498333 0.638022 I\n",
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"created_at": "2022-09-04T14:37:11.198965Z",
"updated_at": "2022-09-04T14:37:11.198990Z",
"structure_string": "Er6 Ta2 O14\n1.0\n-6.306750 -0.006187 0.007601\n0.865929 6.358841 -0.000480\n-0.040867 -2.189053 -7.187591\nEr Ta O\n6 2 14\ndirect\n0.735283 0.461788 0.115646 Er\n0.733918 0.456384 0.608363 Er\n0.544828 0.992604 0.750034 Er\n0.455173 0.007395 0.249966 Er\n0.266082 0.543616 0.391637 Er\n0.264717 0.538212 0.884354 Er\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.293809 0.926756 0.947445 O\n0.074581 0.335148 0.608669 O\n0.093519 0.047978 0.262733 O\n0.445036 0.652990 0.165711 O\n0.461124 0.638747 0.658760 O\n0.538876 0.361253 0.341240 O\n0.706192 0.073244 0.052555 O\n0.906482 0.952022 0.737267 O\n0.925419 0.664852 0.391331 O\n0.079979 0.325237 0.050132 O\n0.920021 0.674763 0.949868 O\n0.706903 0.069814 0.481414 O\n0.554964 0.347010 0.834289 O\n0.293097 0.930186 0.518586 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Er",
"Ta",
"O"
],
"chemical_system": "Er-O-Ta",
"density": 9.157848208778987,
"density_atomic": 0.07633478984105899,
"volume": 288.2041077968178,
"volume_molar": 7.88911683983023,
"formula_full": "Er6 Ta2 O14",
"formula_reduced": "Er3TaO7",
"formula_anonymous": "AB3C7",
"energy_above_hull": 2.7090467,
"spacegroup": 2
}
]
}