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{
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{
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{
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{
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"structure_string": "Cu2 H16 C4 N24 Cl4\n1.0\n6.810531 0.000000 0.000000\n0.000000 6.709568 0.000000\n0.000000 1.207537 12.262637\nCu H C N Cl\n2 16 4 24 4\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.667030 0.400905 0.580735 H\n0.631245 0.284717 0.041601 H\n0.832970 0.400905 0.080735 H\n0.131245 0.715283 0.458399 H\n0.857061 0.795092 0.792791 H\n0.167127 0.112963 0.344148 H\n0.332873 0.112963 0.844148 H\n0.832873 0.887037 0.655852 H\n0.667127 0.887037 0.155852 H\n0.167030 0.599095 0.919265 H\n0.357061 0.204908 0.707209 H\n0.368755 0.715283 0.958399 H\n0.868755 0.284717 0.541601 H\n0.142939 0.204908 0.207209 H\n0.332970 0.599095 0.419265 H\n0.642939 0.795092 0.292791 H\n0.868962 0.096375 0.764927 C\n0.368962 0.903625 0.735073 C\n0.631038 0.096375 0.264927 C\n0.131038 0.903625 0.235073 C\n0.580914 0.156271 0.362524 N\n0.251758 0.725824 0.905301 N\n0.400245 0.640664 0.644856 N\n0.748242 0.274176 0.094699 N\n0.248242 0.725824 0.405301 N\n0.654046 0.427878 0.258452 N\n0.627528 0.911367 0.233818 N\n0.154046 0.572122 0.241548 N\n0.872472 0.911367 0.733818 N\n0.127528 0.088633 0.266182 N\n0.751758 0.274176 0.594699 N\n0.345954 0.572122 0.741548 N\n0.823694 0.265750 0.700414 N\n0.900245 0.359336 0.855144 N\n0.176306 0.734250 0.299586 N\n0.845954 0.427878 0.758452 N\n0.372472 0.088633 0.766182 N\n0.419086 0.843729 0.637476 N\n0.323694 0.734250 0.799586 N\n0.599755 0.359336 0.355144 N\n0.676306 0.265750 0.200414 N\n0.919086 0.156271 0.862524 N\n0.080914 0.843729 0.137476 N\n0.099755 0.640664 0.144856 N\n0.769737 0.787196 0.486632 Cl\n0.230263 0.212804 0.513368 Cl\n0.269737 0.212804 0.013368 Cl\n0.730263 0.787196 0.986632 Cl\n",
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"formula_full": "Cu2 H16 C4 N24 Cl4",
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{
"id": "mp-19165",
"created_at": "2022-09-04T14:44:19.587862Z",
"structure_string": "Ba4 Fe4 Si16 O40\n1.0\n7.630113 0.000000 0.000000\n0.000000 7.630113 0.000000\n0.000000 0.000000 16.436684\nBa Fe Si O\n4 4 16 40\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.594268 Fe\n0.000000 0.500000 0.905732 Fe\n0.000000 0.500000 0.405732 Fe\n0.500000 0.000000 0.094268 Fe\n0.182362 0.266875 0.655142 Si\n0.817638 0.733125 0.655142 Si\n0.266875 0.182362 0.844858 Si\n0.766875 0.317638 0.655142 Si\n0.233125 0.682362 0.655142 Si\n0.317638 0.766875 0.844858 Si\n0.682362 0.233125 0.844858 Si\n0.733125 0.817638 0.844858 Si\n0.317638 0.233125 0.344858 Si\n0.682362 0.766875 0.344858 Si\n0.233125 0.317638 0.155142 Si\n0.733125 0.182362 0.344858 Si\n0.266875 0.817638 0.344858 Si\n0.182362 0.733125 0.155142 Si\n0.817638 0.266875 0.155142 Si\n0.766875 0.682362 0.155142 Si\n0.272003 0.135664 0.591322 O\n0.727997 0.864336 0.591322 O\n0.135664 0.272003 0.908678 O\n0.635664 0.227997 0.591322 O\n0.364336 0.772003 0.591322 O\n0.227997 0.635664 0.908678 O\n0.772003 0.364336 0.908678 O\n0.864336 0.727997 0.908678 O\n0.227997 0.364336 0.408678 O\n0.772003 0.635664 0.408678 O\n0.364336 0.227997 0.091322 O\n0.864336 0.272003 0.408678 O\n0.135664 0.727997 0.408678 O\n0.272003 0.864336 0.091322 O\n0.727997 0.135664 0.091322 O\n0.253828 0.030425 0.362305 O\n0.635664 0.772003 0.091322 O\n0.753828 0.530425 0.637695 O\n0.469575 0.246172 0.862305 O\n0.969575 0.253828 0.637695 O\n0.030425 0.746172 0.637695 O\n0.253828 0.969575 0.862305 O\n0.746172 0.030425 0.862305 O\n0.530425 0.753828 0.862305 O\n0.720346 0.720346 0.250000 O\n0.779654 0.220346 0.250000 O\n0.220346 0.779654 0.250000 O\n0.279654 0.279654 0.250000 O\n0.779654 0.779654 0.750000 O\n0.720346 0.279654 0.750000 O\n0.279654 0.720346 0.750000 O\n0.220346 0.220346 0.750000 O\n0.969575 0.746172 0.137695 O\n0.753828 0.469575 0.137695 O\n0.246172 0.530425 0.137695 O\n0.469575 0.753828 0.362305 O\n0.530425 0.246172 0.362305 O\n0.030425 0.253828 0.137695 O\n0.746172 0.969575 0.362305 O\n0.246172 0.469575 0.637695 O\n",
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{
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"structure_string": "Pr8 In4 Cu4 Se20\n1.0\n4.105191 0.000000 0.000000\n0.000000 12.162257 0.000000\n0.000000 0.000000 17.562608\nPr In Cu Se\n8 4 4 20\ndirect\n0.250000 0.520547 0.820912 Pr\n0.750000 0.479453 0.179088 Pr\n0.750000 0.979453 0.320912 Pr\n0.250000 0.020547 0.679088 Pr\n0.250000 0.863399 0.906013 Pr\n0.750000 0.136601 0.093987 Pr\n0.750000 0.636601 0.406013 Pr\n0.250000 0.363399 0.593987 Pr\n0.250000 0.807672 0.139022 In\n0.750000 0.192328 0.860978 In\n0.750000 0.692328 0.639022 In\n0.250000 0.307672 0.360978 In\n0.250000 0.920165 0.503260 Cu\n0.750000 0.079835 0.496740 Cu\n0.750000 0.579835 0.003260 Cu\n0.250000 0.420165 0.996740 Cu\n0.250000 0.600092 0.077735 Se\n0.750000 0.399908 0.922265 Se\n0.750000 0.899908 0.577735 Se\n0.250000 0.100092 0.422265 Se\n0.250000 0.818381 0.385818 Se\n0.750000 0.181619 0.614182 Se\n0.750000 0.681619 0.885818 Se\n0.250000 0.318381 0.114182 Se\n0.250000 0.760940 0.730672 Se\n0.750000 0.239060 0.269328 Se\n0.750000 0.739060 0.230672 Se\n0.250000 0.260940 0.769328 Se\n0.250000 0.608093 0.536234 Se\n0.750000 0.391907 0.463766 Se\n0.750000 0.891907 0.036234 Se\n0.250000 0.108093 0.963766 Se\n0.250000 0.515372 0.306162 Se\n0.750000 0.484628 0.693838 Se\n0.750000 0.984628 0.806162 Se\n0.250000 0.015372 0.193838 Se\n",
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{
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"structure_string": "Cs40 Tl24 Si4 O16\n1.0\n11.754592 0.000000 0.000000\n0.000000 15.274484 0.000000\n0.000000 0.085166 19.636507\nCs Tl Si O\n40 24 4 16\ndirect\n0.037865 0.187889 0.244708 Cs\n0.537865 0.312111 0.755292 Cs\n0.962135 0.812111 0.755292 Cs\n0.462135 0.687889 0.244708 Cs\n0.321579 0.544139 0.745983 Cs\n0.821579 0.955861 0.254017 Cs\n0.678421 0.455861 0.254017 Cs\n0.178421 0.044139 0.745983 Cs\n0.718030 0.584455 0.753322 Cs\n0.218030 0.915545 0.246678 Cs\n0.281970 0.415545 0.246678 Cs\n0.781970 0.084455 0.753322 Cs\n0.673046 0.188258 0.254243 Cs\n0.173046 0.311742 0.745757 Cs\n0.326954 0.811742 0.745757 Cs\n0.826954 0.688258 0.254243 Cs\n0.189097 0.298838 0.426352 Cs\n0.689097 0.201162 0.573648 Cs\n0.810903 0.701162 0.573648 Cs\n0.310903 0.798838 0.426352 Cs\n0.821298 0.694377 0.934922 Cs\n0.321298 0.805623 0.065078 Cs\n0.178702 0.305623 0.065078 Cs\n0.678702 0.194377 0.934922 Cs\n0.851258 0.320114 0.405157 Cs\n0.351258 0.179886 0.594843 Cs\n0.148742 0.679886 0.594843 Cs\n0.648742 0.820114 0.405157 Cs\n0.159258 0.671673 0.903389 Cs\n0.659258 0.828327 0.096611 Cs\n0.840742 0.328327 0.096611 Cs\n0.340742 0.171673 0.903389 Cs\n0.960890 0.444198 0.621370 Cs\n0.460890 0.055802 0.378630 Cs\n0.039110 0.555802 0.378630 Cs\n0.539110 0.944198 0.621370 Cs\n0.033527 0.561900 0.124289 Cs\n0.533527 0.938100 0.875711 Cs\n0.966473 0.438100 0.875711 Cs\n0.466473 0.061900 0.124289 Cs\n0.514721 0.358208 0.433537 Tl\n0.014721 0.141792 0.566463 Tl\n0.485279 0.641792 0.566463 Tl\n0.985279 0.858208 0.433537 Tl\n0.492883 0.638447 0.928683 Tl\n0.992883 0.861553 0.071317 Tl\n0.507117 0.361553 0.071317 Tl\n0.007117 0.138447 0.928683 Tl\n0.331041 0.441573 0.565018 Tl\n0.831041 0.058427 0.434982 Tl\n0.668959 0.558427 0.434982 Tl\n0.168959 0.941573 0.565018 Tl\n0.647896 0.568200 0.076480 Tl\n0.147896 0.931800 0.923520 Tl\n0.352104 0.431800 0.923520 Tl\n0.852104 0.068200 0.076480 Tl\n0.599380 0.457697 0.567071 Tl\n0.099380 0.042303 0.432929 Tl\n0.400620 0.542303 0.432929 Tl\n0.900620 0.957697 0.567071 Tl\n0.382343 0.541674 0.056593 Tl\n0.882343 0.958326 0.943407 Tl\n0.617657 0.458326 0.943407 Tl\n0.117657 0.041674 0.056593 Tl\n0.974955 0.400402 0.249723 Si\n0.474955 0.099598 0.750277 Si\n0.025045 0.599598 0.750277 Si\n0.525045 0.900402 0.249723 Si\n0.863955 0.331057 0.250487 O\n0.363955 0.168943 0.749513 O\n0.136045 0.668943 0.749513 O\n0.636045 0.831057 0.250487 O\n0.056309 0.379198 0.317699 O\n0.556309 0.120802 0.682301 O\n0.943691 0.620802 0.682301 O\n0.443691 0.879198 0.317699 O\n0.948180 0.618461 0.820760 O\n0.448180 0.881539 0.179240 O\n0.051820 0.381539 0.179240 O\n0.551820 0.118461 0.820760 O\n0.931274 0.504295 0.250800 O\n0.431274 0.995705 0.749200 O\n0.068726 0.495705 0.749200 O\n0.568726 0.004295 0.250800 O\n",
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