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"structure_string": "Ba6 Te8 O22\n1.0\n7.473914 0.003606 -2.800951\n-2.810478 8.946316 -1.266736\n-0.017155 0.016919 10.033335\nBa Te O\n6 8 22\ndirect\n0.281900 0.544220 0.628075 Ba\n0.307115 0.011560 0.111028 Ba\n0.692884 0.988441 0.888971 Ba\n0.718099 0.455781 0.371924 Ba\n0.855213 0.596663 0.821364 Ba\n0.144786 0.403338 0.178635 Ba\n0.913616 0.112606 0.299761 Te\n0.086383 0.887395 0.700238 Te\n0.524437 0.688518 0.059689 Te\n0.052262 0.760081 0.282359 Te\n0.947737 0.239920 0.717640 Te\n0.568878 0.813082 0.461476 Te\n0.431121 0.186919 0.538523 Te\n0.475562 0.311483 0.940310 Te\n0.664182 0.124022 0.632031 O\n0.071627 0.684264 0.106463 O\n0.928372 0.315737 0.893536 O\n0.335817 0.875979 0.367968 O\n0.857916 0.729453 0.579899 O\n0.528227 0.788732 0.630415 O\n0.142083 0.270548 0.420100 O\n0.211057 0.765272 0.807548 O\n0.788942 0.234729 0.192451 O\n0.998229 0.954559 0.842675 O\n0.001770 0.045442 0.157324 O\n0.594872 0.687102 0.898739 O\n0.534446 0.387304 0.648480 O\n0.405126 0.312899 0.101260 O\n0.402954 0.101915 0.868071 O\n0.737122 0.638642 0.182726 O\n0.262877 0.361359 0.817273 O\n0.069033 0.596056 0.369401 O\n0.930966 0.403945 0.630598 O\n0.471772 0.211269 0.369584 O\n0.597045 0.898086 0.131928 O\n0.465553 0.612697 0.351519 O\n",
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"structure_string": "Ba6 Te2\n1.0\n3.912739 -6.777063 0.000000\n3.912739 6.777063 -0.000000\n0.000000 0.000000 6.177908\nBa Te\n6 2\ndirect\n0.645025 0.822512 0.750000 Ba\n0.177488 0.354975 0.750000 Ba\n0.177488 0.822512 0.750000 Ba\n0.354975 0.177488 0.250000 Ba\n0.822512 0.645025 0.250000 Ba\n0.822512 0.177488 0.250000 Ba\n0.333333 0.666667 0.250000 Te\n0.666667 0.333333 0.750000 Te\n",
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"structure_string": "Ba6 Tb2 Ru4 O18\n1.0\n2.967793 -5.140368 -0.000000\n2.967793 5.140368 0.000000\n-0.000000 -0.000000 14.537202\nTb Ba Ru O\n2 6 4 18\ndirect\n0.000000 0.000000 0.500000 Tb\n0.000000 0.000000 0.000000 Tb\n0.666667 0.333332 0.404659 Ba\n0.000000 0.000000 0.750000 Ba\n0.333332 0.666667 0.595341 Ba\n0.333332 0.666667 0.904659 Ba\n0.666667 0.333332 0.095341 Ba\n0.000000 0.000000 0.250000 Ba\n0.666667 0.333332 0.835185 Ru\n0.333332 0.666667 0.335185 Ru\n0.333332 0.666667 0.164815 Ru\n0.666667 0.333332 0.664815 Ru\n0.509103 0.490896 0.750000 O\n0.490896 0.509103 0.250000 O\n0.018208 0.509103 0.250000 O\n0.509103 0.018208 0.750000 O\n0.823064 0.646127 0.588861 O\n0.646127 0.823064 0.088861 O\n0.176935 0.823064 0.088861 O\n0.823064 0.176935 0.588861 O\n0.823064 0.176935 0.911139 O\n0.176935 0.353872 0.411139 O\n0.646127 0.823064 0.411139 O\n0.176935 0.353872 0.088861 O\n0.176935 0.823064 0.411139 O\n0.981791 0.490896 0.750000 O\n0.823064 0.646127 0.911139 O\n0.353872 0.176935 0.911139 O\n0.353872 0.176935 0.588861 O\n0.490896 0.981791 0.250000 O\n",
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"structure_string": "Ba6 Tb2\n1.0\n4.137740 -7.166776 -0.000000\n4.137740 7.166776 0.000000\n-0.000000 0.000000 6.594539\nTb Ba\n2 6\ndirect\n0.333333 0.666667 0.250000 Tb\n0.666667 0.333333 0.750000 Tb\n0.171920 0.828080 0.750000 Ba\n0.656159 0.828079 0.750000 Ba\n0.171921 0.343841 0.750000 Ba\n0.828080 0.171920 0.250000 Ba\n0.343841 0.171921 0.250000 Ba\n0.828079 0.656159 0.250000 Ba\n",
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"structure_string": "Ba6 Sr2 Ta4 O18\n1.0\n3.068102 -5.314109 -0.000000\n3.068102 5.314109 0.000000\n-0.000000 0.000000 15.438739\nBa Sr Ta O\n6 2 4 18\ndirect\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.333333 0.666667 0.116959 Ba\n0.666667 0.333333 0.616959 Ba\n0.666667 0.333333 0.883041 Ba\n0.333333 0.666667 0.383041 Ba\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.333333 0.666667 0.653951 Ta\n0.666667 0.333333 0.153950 Ta\n0.666667 0.333333 0.346050 Ta\n0.333333 0.666667 0.846050 Ta\n0.114880 0.759531 0.902803 O\n0.885120 0.240468 0.402803 O\n0.759531 0.644650 0.402803 O\n0.644650 0.885120 0.902803 O\n0.644650 0.885120 0.597197 O\n0.759531 0.644650 0.097197 O\n0.885120 0.240468 0.097197 O\n0.114880 0.759531 0.597197 O\n0.525050 0.569580 0.750000 O\n0.355350 0.114880 0.097197 O\n0.044531 0.474950 0.750000 O\n0.569581 0.044530 0.250000 O\n0.474950 0.430419 0.250000 O\n0.240469 0.355349 0.902803 O\n0.430419 0.955469 0.750000 O\n0.955469 0.525049 0.250000 O\n0.240469 0.355349 0.597197 O\n0.355350 0.114880 0.402803 O\n",
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"created_at": "2022-09-04T14:38:53.152156Z",
"updated_at": "2022-09-04T14:38:53.152183Z",
"structure_string": "Ba6 Sm2 Ir4 O18\n1.0\n5.968171 0.000000 0.000000\n-2.984085 5.168587 0.000000\n-0.000000 -0.000000 14.835444\nBa Sm Ir O\n6 2 4 18\ndirect\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.333333 0.666667 0.595626 Ba\n0.666666 0.333333 0.404374 Ba\n0.666666 0.333333 0.095626 Ba\n0.333333 0.666667 0.904374 Ba\n0.000000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.333333 0.666667 0.165346 Ir\n0.666666 0.333333 0.834653 Ir\n0.666666 0.333333 0.665346 Ir\n0.333333 0.666667 0.334653 Ir\n0.177456 0.822544 0.411081 O\n0.354912 0.177456 0.588919 O\n0.822543 0.645089 0.588919 O\n0.822543 0.177456 0.588919 O\n0.354912 0.177456 0.911081 O\n0.822543 0.645089 0.911081 O\n0.822543 0.177456 0.911081 O\n0.645088 0.822544 0.088919 O\n0.014755 0.507378 0.250000 O\n0.177456 0.822544 0.088919 O\n0.985244 0.492622 0.750000 O\n0.507378 0.014756 0.750000 O\n0.507377 0.492622 0.750000 O\n0.177456 0.354912 0.411081 O\n0.492622 0.985245 0.250000 O\n0.492622 0.507378 0.250000 O\n0.177456 0.354912 0.088919 O\n0.645088 0.822544 0.411081 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Sm",
"Ir",
"O"
],
"chemical_system": "Ba-Ir-O-Sm",
"density": 7.915866862494184,
"density_atomic": 0.06555527102125888,
"volume": 457.6291049162365,
"volume_molar": 9.186356285594613,
"formula_full": "Ba6 Sm2 Ir4 O18",
"formula_reduced": "Ba3SmIr2O9",
"formula_anonymous": "AB2C3D9",
"energy_above_hull": null,
"spacegroup": 194
}
]
}