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{
"id": "jvasp-13407",
"created_at": "2022-09-04T14:37:10.871190Z",
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"structure_string": "Rb12 Cu4 O8\n1.0\n0.000000 6.727923 -0.010633\n9.711117 0.000000 0.000000\n0.000000 -3.524336 -8.717089\nRb Cu O\n12 4 8\ndirect\n0.238575 0.709622 0.312260 Rb\n0.245415 0.463997 0.005125 Rb\n0.245415 0.036004 0.505125 Rb\n0.754584 0.536004 0.994875 Rb\n0.734656 0.522363 0.375120 Rb\n0.265343 0.022363 0.124879 Rb\n0.754584 0.963997 0.494875 Rb\n0.734656 0.977637 0.875120 Rb\n0.238575 0.790378 0.812260 Rb\n0.761423 0.290378 0.687740 Rb\n0.761424 0.209622 0.187740 Rb\n0.265342 0.477637 0.624879 Rb\n0.292253 0.320420 0.327241 Cu\n0.707746 0.820420 0.172758 Cu\n0.707745 0.679580 0.672759 Cu\n0.292253 0.179580 0.827241 Cu\n0.512428 0.302015 0.879334 O\n0.067745 0.060550 0.777963 O\n0.932253 0.560551 0.722037 O\n0.932254 0.939450 0.222037 O\n0.067745 0.439450 0.277963 O\n0.487571 0.697985 0.120666 O\n0.512428 0.197985 0.379334 O\n0.487571 0.802016 0.620666 O\n",
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{
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"structure_string": "Tb4 Cu4 S8\n1.0\n0.000000 6.377058 0.009707\n7.029975 0.000000 0.000000\n0.000000 -0.863632 -6.705889\nTb Cu S\n4 4 8\ndirect\n0.306595 0.047891 0.698576 Tb\n0.693406 0.547891 0.801423 Tb\n0.693406 0.952110 0.301423 Tb\n0.306595 0.452110 0.198576 Tb\n0.081485 0.840012 0.051157 Cu\n0.918515 0.159989 0.948842 Cu\n0.918515 0.340012 0.448842 Cu\n0.081485 0.659989 0.551157 Cu\n0.426183 0.726494 0.501186 S\n0.573817 0.226494 0.998814 S\n0.573817 0.273506 0.498814 S\n0.426183 0.773507 0.001186 S\n0.093666 0.386768 0.783297 S\n0.093666 0.113232 0.283297 S\n0.906335 0.613232 0.216702 S\n0.906335 0.886769 0.716702 S\n",
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{
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{
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"structure_string": "H16 N4 Cl4 O4\n1.0\n0.000000 6.851245 -0.012600\n6.007878 0.000000 0.000000\n0.000000 -3.975426 -6.501903\nH N Cl O\n16 4 4 4\ndirect\n0.260542 0.482766 0.319092 H\n0.076098 0.173765 0.131821 H\n0.923901 0.673765 0.368179 H\n0.076097 0.326235 0.631821 H\n0.214553 0.472337 0.861006 H\n0.785445 0.972337 0.638994 H\n0.785446 0.527663 0.138994 H\n0.214553 0.027663 0.361006 H\n0.923901 0.826235 0.868179 H\n0.628073 0.849742 0.728582 H\n0.628073 0.650259 0.228582 H\n0.371926 0.150259 0.271418 H\n0.260541 0.017234 0.819091 H\n0.739457 0.517234 0.680908 H\n0.739457 0.982766 0.180908 H\n0.371925 0.349742 0.771418 H\n0.223351 0.163544 0.278566 N\n0.776648 0.663545 0.221433 N\n0.776647 0.836456 0.721433 N\n0.223351 0.336456 0.778566 N\n0.739256 0.311052 0.891480 Cl\n0.260743 0.811052 0.608520 Cl\n0.260743 0.688948 0.108520 Cl\n0.739256 0.188948 0.391480 Cl\n0.762244 0.855558 0.106319 O\n0.237754 0.355558 0.393681 O\n0.762244 0.644442 0.606319 O\n0.237754 0.144442 0.893680 O\n",
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{
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"structure_string": "Sr4 Ca4 I16\n1.0\n0.000000 7.875978 -1.396382\n15.674496 0.000000 0.000000\n0.000000 0.883446 -7.935911\nSr Ca I\n4 4 16\ndirect\n0.396652 0.860432 0.150095 Sr\n0.396652 0.639569 0.650094 Sr\n0.603349 0.360432 0.349905 Sr\n0.603349 0.139568 0.849905 Sr\n0.101429 0.137375 0.357174 Ca\n0.101429 0.362625 0.857174 Ca\n0.898572 0.637375 0.142826 Ca\n0.898572 0.862625 0.642825 Ca\n0.656841 0.716480 0.888118 I\n0.863293 0.216622 0.095756 I\n0.758346 0.028861 0.486580 I\n0.758472 0.967571 -0.013841 I\n0.656841 0.783521 0.388118 I\n0.758346 0.471139 -0.013420 I\n0.241654 0.528861 0.013419 I\n0.136708 0.783378 0.904243 I\n0.241528 0.032430 0.013841 I\n0.241654 0.971139 0.513419 I\n0.758472 0.532430 0.486159 I\n0.343160 0.283521 0.111882 I\n0.241529 0.467571 0.513841 I\n0.136707 0.716622 0.404243 I\n0.343160 0.216479 0.611882 I\n0.863293 0.283378 0.595756 I\n",
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{
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"created_at": "2022-09-04T14:38:11.635992Z",
"updated_at": "2022-09-04T14:38:11.636018Z",
"structure_string": "Sc4 O4 F4\n1.0\n0.000000 5.190414 -0.012600\n5.174846 0.000000 0.000000\n0.000000 -0.884223 -5.186172\nSc O F\n4 4 4\ndirect\n0.307913 0.527346 0.712920 Sc\n0.692087 0.027346 0.787079 Sc\n0.692086 0.472654 0.287079 Sc\n0.307913 0.972655 0.212920 Sc\n0.455484 0.254111 0.987902 O\n0.544516 0.754111 0.512097 O\n0.544515 0.745890 0.012098 O\n0.455484 0.245890 0.487902 O\n0.058941 0.670106 0.337114 F\n0.941059 0.170106 0.162886 F\n0.941059 0.329894 0.662886 F\n0.058941 0.829895 0.837113 F\n",
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{
"id": "jvasp-5764",
"created_at": "2022-09-04T14:38:11.669438Z",
"updated_at": "2022-09-04T14:38:11.669466Z",
"structure_string": "Ti4 Cl16\n1.0\n0.000000 9.582653 0.000833\n6.423192 0.000000 0.000000\n0.000000 -2.003917 -9.383601\nTi Cl\n4 16\ndirect\n0.250183 0.578465 0.630581 Ti\n0.749816 0.078465 0.869419 Ti\n0.749816 0.421535 0.369420 Ti\n0.250183 0.921535 0.130581 Ti\n0.691330 0.581129 0.549870 Cl\n0.308669 0.081129 0.950130 Cl\n0.073141 0.415673 0.694447 Cl\n0.926858 0.915673 0.805553 Cl\n0.926859 0.584327 0.305553 Cl\n0.073141 0.084327 0.194447 Cl\n0.188393 0.899526 0.572759 Cl\n0.811606 0.100474 0.427241 Cl\n0.691330 0.918870 0.049870 Cl\n0.188393 0.600473 0.072759 Cl\n0.433216 0.923160 0.309718 Cl\n0.566783 0.423160 0.190282 Cl\n0.566783 0.076840 0.690282 Cl\n0.433216 0.576840 0.809718 Cl\n0.811606 0.399526 0.927241 Cl\n0.308669 0.418870 0.450130 Cl\n",
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{
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"created_at": "2022-09-04T14:37:12.177180Z",
"updated_at": "2022-09-04T14:37:12.177205Z",
"structure_string": "Cu2 H8 I4 O16\n1.0\n6.644135 0.000000 -0.037423\n0.000000 4.763873 0.000000\n-2.602910 0.000000 11.002504\nCu H I O\n2 8 4 16\ndirect\n-0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.181526 0.587029 0.923274 H\n0.181526 0.912970 0.423275 H\n0.344970 0.761469 0.537827 H\n0.655031 0.261469 0.962173 H\n0.344970 0.738531 0.037827 H\n0.655031 0.238531 0.462173 H\n0.818473 0.087029 0.576725 H\n0.818473 0.412970 0.076726 H\n0.738630 0.870919 0.234178 I\n0.738630 0.629080 0.734177 I\n0.261370 0.129080 0.765822 I\n0.261370 0.370919 0.265822 I\n0.485620 0.155813 0.340507 O\n0.928877 0.819982 0.666794 O\n0.785012 0.710520 0.386899 O\n0.772694 0.273331 0.536487 O\n0.514380 0.655813 0.159493 O\n0.785012 0.789480 0.886899 O\n0.514380 0.844186 0.659493 O\n0.071122 0.319983 0.833206 O\n0.485620 0.344186 0.840507 O\n0.227305 0.726668 0.463512 O\n0.214987 0.289480 0.613101 O\n0.071122 0.180017 0.333206 O\n0.227305 0.773331 0.963512 O\n0.772694 0.226668 0.036488 O\n0.214987 0.210520 0.113101 O\n0.928877 0.680017 0.166794 O\n",
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{
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"created_at": "2022-09-04T14:37:12.190367Z",
"updated_at": "2022-09-04T14:37:12.190392Z",
"structure_string": "Nd4 S4 Br4\n1.0\n0.000000 6.934201 -0.067211\n7.105196 0.000000 0.000000\n0.000000 -1.168919 -6.870484\nNd S Br\n4 4 4\ndirect\n0.289165 0.035816 0.682899 Nd\n0.210835 0.535817 0.317100 Nd\n0.710835 0.964184 0.317100 Nd\n0.789165 0.464184 0.682899 Nd\n0.007329 0.759904 0.555108 S\n0.507329 0.740097 0.555108 S\n0.992670 0.240097 0.444892 S\n0.492671 0.259903 0.444892 S\n0.782752 0.610849 0.087155 Br\n0.282752 0.889152 0.087155 Br\n0.217248 0.389151 0.912844 Br\n0.717247 0.110849 0.912844 Br\n",
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{
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"created_at": "2022-09-04T14:37:12.470039Z",
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"structure_string": "P4 H4 F16\n1.0\n0.000000 4.485608 0.000366\n7.886313 0.000000 0.000000\n0.000000 -4.403977 -8.278634\nP H F\n4 4 16\ndirect\n0.682109 0.285114 0.674875 P\n0.317889 0.785114 0.825124 P\n0.317890 0.714886 0.325124 P\n0.682110 0.214886 0.174875 P\n0.838491 0.390240 0.610682 H\n0.161507 0.890240 0.889317 H\n0.161508 0.609760 0.389317 H\n0.838492 0.109760 0.110682 H\n0.564744 0.859713 0.425363 F\n0.435255 0.359714 0.074636 F\n0.735006 0.300577 0.851875 F\n0.264993 0.800577 0.648124 F\n0.264993 0.699422 0.148124 F\n0.735006 0.199423 0.351875 F\n0.365106 0.419045 0.614007 F\n0.003141 0.154035 0.737476 F\n0.634893 0.580954 0.385992 F\n0.365107 0.080955 0.114008 F\n0.564744 0.640286 0.925363 F\n-0.003143 0.654034 0.762524 F\n-0.003143 0.845965 0.262524 F\n0.003142 0.345965 0.237476 F\n0.634892 0.919045 0.885991 F\n0.435255 0.140286 0.574635 F\n",
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{
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"structure_string": "Na4 Cr2 F8\n1.0\n0.000000 3.382178 0.017408\n9.429271 0.000000 0.000000\n0.000000 -0.233188 -5.677028\nNa Cr F\n4 2 8\ndirect\n0.514271 0.818033 0.420169 Na\n0.485729 0.318033 0.079830 Na\n0.514271 0.681967 0.920170 Na\n0.485729 0.181967 0.579831 Na\n0.000000 0.000000 0.000000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.009648 0.695106 0.629308 F\n0.990352 0.195106 0.870692 F\n0.990352 0.304894 0.370692 F\n0.009648 0.804894 0.129308 F\n0.578164 0.951114 0.757093 F\n0.421836 0.451114 0.742907 F\n0.578164 0.548886 0.257093 F\n0.421836 0.048886 0.242907 F\n",
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{
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"created_at": "2022-09-04T14:37:13.067380Z",
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"structure_string": "Ca4 S4 O16\n1.0\n0.000000 6.393821 0.023739\n6.898657 0.000000 0.000000\n0.000000 -4.833047 -6.513493\nCa S O\n4 4 16\ndirect\n0.182781 0.654939 0.779163 Ca\n0.817218 0.154938 0.720836 Ca\n0.817218 0.345062 0.220836 Ca\n0.182781 0.845062 0.279164 Ca\n0.688303 0.661681 0.802894 S\n0.311695 0.161681 0.697105 S\n0.311696 0.338319 0.197105 S\n0.688303 0.838319 0.302895 S\n0.132360 0.167251 0.120301 O\n0.867639 0.667252 0.379698 O\n0.805165 0.509514 0.752072 O\n0.194833 0.009513 0.747927 O\n0.194834 0.490487 0.247927 O\n0.805166 0.990487 0.252072 O\n0.666538 0.899138 0.467340 O\n0.419865 0.791261 0.123764 O\n0.333461 0.100862 0.532659 O\n0.666537 0.600862 0.967340 O\n0.132359 0.332749 0.620301 O\n0.580134 0.291261 0.376235 O\n0.580134 0.208739 0.876235 O\n0.419865 0.708739 0.623764 O\n0.333462 0.399138 0.032659 O\n0.867639 0.832749 0.879698 O\n",
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"formula_reduced": "CaSO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.6655407366666668,
"spacegroup": 14
}
]
}