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{
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{
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"structure_string": "Pd12 S12 Cl12\n1.0\n0.000000 7.729347 -0.027330\n11.979054 0.000000 0.000000\n0.000000 -3.299926 -8.624024\nPd S Cl\n12 12 12\ndirect\n0.603628 0.372530 0.098010 Pd\n0.349047 0.750000 0.439562 Pd\n0.650953 0.250000 0.560438 Pd\n0.658807 0.750000 0.795286 Pd\n0.909872 0.125465 0.453288 Pd\n0.090128 0.625465 0.546712 Pd\n0.341193 0.250000 0.204714 Pd\n0.909872 0.374535 0.453288 Pd\n0.603628 0.127469 0.098010 Pd\n0.396372 0.627469 0.901989 Pd\n0.396372 0.872530 0.901989 Pd\n0.090128 0.874535 0.546712 Pd\n0.918081 0.339670 0.208671 S\n0.360337 0.970461 0.678110 S\n0.918081 0.160330 0.208671 S\n0.081919 0.660330 0.791329 S\n0.081919 0.839670 0.791329 S\n0.548678 0.878597 0.598339 S\n0.451322 0.378597 0.401661 S\n0.639663 0.470461 0.321889 S\n0.548678 0.621402 0.598339 S\n0.639663 0.029538 0.321889 S\n0.360337 0.529538 0.678110 S\n0.451322 0.121403 0.401661 S\n0.587707 0.250000 0.886264 Cl\n0.728871 0.603944 0.985942 Cl\n0.271129 0.103944 0.014058 Cl\n0.412292 0.750000 0.113736 Cl\n0.728871 0.896055 0.985942 Cl\n0.168189 0.250000 0.568075 Cl\n0.140265 0.897083 0.304426 Cl\n0.140265 0.602916 0.304426 Cl\n0.859735 0.102916 0.695574 Cl\n0.859735 0.397083 0.695574 Cl\n0.831810 0.750000 0.431925 Cl\n0.271129 0.396056 0.014058 Cl\n",
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{
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"structure_string": "Pr2 Ta6 O18\n1.0\n0.000000 5.460343 -0.004007\n7.609638 0.000000 0.000000\n0.000000 -0.349160 -8.256637\nPr Ta O\n2 6 18\ndirect\n0.966824 0.250000 0.565115 Pr\n0.033175 0.750000 0.434886 Pr\n0.526209 0.492789 0.300248 Ta\n0.526209 0.007211 0.300248 Ta\n0.473791 0.992789 0.699752 Ta\n0.000000 0.000000 0.000000 Ta\n0.473791 0.507211 0.699752 Ta\n0.000000 0.500000 0.000000 Ta\n0.267423 0.462034 0.466627 O\n0.732576 0.962034 0.533374 O\n0.317989 0.450029 0.120716 O\n0.557935 0.250000 0.689732 O\n0.846582 0.555430 0.213445 O\n0.442064 0.750000 0.310268 O\n0.846582 0.944571 0.213445 O\n0.087083 0.750000 0.984348 O\n0.267423 0.037966 0.466627 O\n0.682010 0.549971 0.879284 O\n0.153418 0.444571 0.786556 O\n0.647545 0.250000 0.338278 O\n0.352455 0.750000 0.661723 O\n0.153418 0.055430 0.786556 O\n0.317989 0.049971 0.120716 O\n0.682010 0.950029 0.879284 O\n0.732576 0.537966 0.533374 O\n0.912916 0.250000 0.015653 O\n",
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{
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{
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"structure_string": "Te8 Mo4\n1.0\n0.000000 6.373789 -0.008478\n3.524854 0.000000 0.000000\n0.000000 -0.626136 -14.096850\nTe Mo\n8 4\ndirect\n0.583624 0.749999 0.103120 Te\n0.416376 0.250000 0.896880 Te\n0.091240 0.250000 0.147085 Te\n0.908759 0.749999 0.852915 Te\n0.565618 0.250000 0.353109 Te\n0.434381 0.749999 0.646891 Te\n0.063044 0.749999 0.396704 Te\n0.936956 0.250000 0.603297 Te\n0.180370 0.749999 0.007457 Mo\n0.819629 0.250000 0.992543 Mo\n0.320967 0.250000 0.506987 Mo\n0.679032 0.749999 0.493013 Mo\n",
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{
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{
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{
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"structure_string": "H16 C4 N2 Cl2\n1.0\n0.000000 4.397410 -0.039853\n5.918040 0.000000 0.000000\n0.000000 -0.446654 -8.068920\nH C N Cl\n16 4 2 2\ndirect\n0.031680 0.750000 0.974805 H\n0.252413 0.105276 0.126867 H\n0.298830 0.099063 0.440953 H\n0.793698 0.401412 0.279180 H\n0.206303 0.598588 0.720820 H\n0.206303 0.901412 0.720820 H\n0.747588 0.605276 0.873133 H\n0.701170 0.900937 0.559047 H\n0.252413 0.394724 0.126867 H\n0.701170 0.599063 0.559047 H\n0.747588 0.894724 0.873133 H\n0.022059 0.250000 0.551200 H\n0.977942 0.750000 0.448800 H\n0.298830 0.400937 0.440953 H\n0.968320 0.250000 0.025194 H\n0.793698 0.098588 0.279180 H\n0.152517 0.250000 0.438293 C\n0.939109 0.250000 0.285184 C\n0.847484 0.750000 0.561707 C\n0.060892 0.750000 0.714816 C\n0.116255 0.250000 0.131317 N\n0.883746 0.750000 0.868683 N\n0.396659 0.750000 0.161100 Cl\n0.603342 0.250000 0.838899 Cl\n",
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{
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],
"chemical_system": "As-F-Sb",
"density": 3.8225445682353505,
"density_atomic": 0.06602225312122051,
"volume": 302.9281651942246,
"volume_molar": 9.12138025484077,
"formula_full": "Sb2 As2 F16",
"formula_reduced": "SbAsF8",
"formula_anonymous": "ABC8",
"energy_above_hull": 0.1043640109999999,
"spacegroup": 11
}
]
}