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{
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{
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"structure_string": "B4 H20 C4 S4 N8\n1.0\n9.098947 0.000000 0.000000\n0.000000 6.547418 -0.000000\n0.000000 0.000000 7.123603\nB H C S N\n4 20 4 4 8\ndirect\n0.733742 0.250000 0.819539 B\n0.233742 0.250000 0.680460 B\n0.266258 0.750000 0.180461 B\n0.766258 0.750000 0.319539 B\n0.158837 0.403955 0.675076 H\n0.658837 0.096045 0.824923 H\n0.841163 0.903955 0.324924 H\n0.341163 0.596045 0.175076 H\n0.341163 0.903955 0.175076 H\n0.158837 0.096045 0.675076 H\n0.658837 0.403955 0.824923 H\n0.390757 0.377317 0.882858 H\n0.890757 0.122683 0.617141 H\n0.841163 0.596045 0.324924 H\n0.109243 0.622683 0.382858 H\n0.609243 0.622683 0.117142 H\n0.109243 0.877317 0.382858 H\n0.390757 0.122683 0.882858 H\n0.890757 0.377317 0.617141 H\n0.745218 0.750000 0.011501 H\n0.245218 0.750000 0.488499 H\n0.254783 0.250000 0.988498 H\n0.754783 0.250000 0.511501 H\n0.609243 0.877317 0.117142 H\n0.558349 0.750000 0.587914 C\n0.058349 0.750000 0.912086 C\n0.941652 0.250000 0.087914 C\n0.441651 0.250000 0.412086 C\n0.071945 0.250000 0.240605 S\n0.571946 0.250000 0.259395 S\n0.928055 0.750000 0.759395 S\n0.428055 0.750000 0.740605 S\n0.175889 0.750000 0.372863 N\n0.846037 0.250000 0.976000 N\n0.346037 0.250000 0.523999 N\n0.153963 0.750000 0.024000 N\n0.653964 0.750000 0.476000 N\n0.824111 0.250000 0.627137 N\n0.324111 0.250000 0.872863 N\n0.675890 0.750000 0.127137 N\n",
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{
"id": "jvasp-96808",
"created_at": "2022-09-04T14:36:03.828847Z",
"updated_at": "2022-09-04T14:36:03.828875Z",
"structure_string": "K8 Sb4 P4 O24\n1.0\n5.966272 -0.000000 0.000000\n0.000000 9.435137 0.000000\n0.000000 0.000000 10.954041\nK Sb P O\n8 4 4 24\ndirect\n0.250000 0.617952 0.840846 K\n0.250000 0.674538 0.196221 K\n0.250000 0.174538 0.303779 K\n0.250000 0.117952 0.659154 K\n0.750000 0.325462 0.803779 K\n0.750000 0.825462 0.696221 K\n0.750000 0.882049 0.340846 K\n0.750000 0.382049 0.159154 K\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.250000 0.306779 0.989245 P\n0.750000 0.193221 0.489245 P\n0.250000 0.806779 0.510755 P\n0.750000 0.693221 0.010755 P\n0.035907 0.213607 0.029530 O\n0.535907 0.286393 0.529530 O\n0.250000 0.938244 0.431633 O\n0.035907 0.713607 0.470470 O\n0.250000 0.500838 0.620196 O\n0.250000 0.463915 0.379717 O\n0.464093 0.213607 0.029530 O\n0.250000 0.000838 0.879804 O\n0.750000 0.999162 0.120196 O\n0.964092 0.286393 0.529530 O\n0.750000 0.061756 0.568367 O\n0.750000 0.172440 0.352081 O\n0.250000 0.827560 0.647919 O\n0.750000 0.672440 0.147919 O\n0.250000 0.438244 0.068367 O\n0.250000 0.327560 0.852081 O\n0.964092 0.786393 0.970470 O\n0.750000 0.561756 0.931633 O\n0.535907 0.786393 0.970470 O\n0.250000 0.963916 0.120283 O\n0.750000 0.036085 0.879717 O\n0.464093 0.713607 0.470470 O\n0.750000 0.499162 0.379804 O\n0.750000 0.536085 0.620283 O\n",
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{
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"created_at": "2022-09-04T14:36:01.032413Z",
"updated_at": "2022-09-04T14:36:01.032433Z",
"structure_string": "Fe28 C12\n1.0\n4.518973 0.000000 0.000000\n0.000000 6.840328 0.000000\n0.000000 0.000000 11.698786\nFe C\n28 12\ndirect\n0.204490 0.750000 0.698708 Fe\n0.725188 0.750000 0.588479 Fe\n0.225189 0.750000 0.911522 Fe\n0.080716 0.250000 0.627422 Fe\n0.580716 0.250000 0.872578 Fe\n0.919283 0.750000 0.372578 Fe\n0.419284 0.750000 0.127422 Fe\n0.438282 0.936102 0.308028 Fe\n0.774810 0.250000 0.088479 Fe\n0.938281 0.563898 0.191972 Fe\n0.061718 0.063898 0.808028 Fe\n0.750826 0.066192 0.484685 Fe\n0.250827 0.433808 0.015316 Fe\n0.249173 0.566192 0.515316 Fe\n0.749173 0.933808 0.984685 Fe\n0.249173 0.933808 0.515316 Fe\n0.749173 0.566192 0.984685 Fe\n0.561718 0.436102 0.691972 Fe\n0.274811 0.250000 0.411522 Fe\n0.250827 0.066192 0.015316 Fe\n0.704490 0.750000 0.801292 Fe\n0.795509 0.250000 0.301292 Fe\n0.295509 0.250000 0.198708 Fe\n0.561718 0.063898 0.691972 Fe\n0.061718 0.436102 0.808028 Fe\n0.438282 0.563898 0.308028 Fe\n0.938281 0.936102 0.191972 Fe\n0.750826 0.433808 0.484685 Fe\n0.531804 0.750000 0.438299 C\n0.968195 0.250000 0.938299 C\n0.468195 0.250000 0.561702 C\n0.542311 0.026393 0.146349 C\n0.042311 0.473607 0.353652 C\n0.957688 0.526393 0.646349 C\n0.957688 0.973608 0.646349 C\n0.457688 0.973608 0.853652 C\n0.542311 0.473607 0.146349 C\n0.042311 0.026393 0.353652 C\n0.457688 0.526393 0.853652 C\n0.031805 0.750000 0.061702 C\n",
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{
"id": "jvasp-88237",
"created_at": "2022-09-04T14:36:01.193827Z",
"updated_at": "2022-09-04T14:36:01.193855Z",
"structure_string": "Te8 H8 O24\n1.0\n12.006867 0.000000 -0.000009\n0.000000 8.116945 0.000000\n-0.000028 0.000000 4.789431\nTe H O\n8 8 24\ndirect\n0.607317 0.439722 0.979502 Te\n0.392838 0.560259 0.479501 Te\n0.892838 0.939740 0.479501 Te\n0.107317 0.060277 0.979502 Te\n0.890873 0.333140 0.855085 Te\n0.109283 0.666877 0.355087 Te\n0.609283 0.833122 0.355087 Te\n0.390872 0.166860 0.855085 Te\n0.197887 0.162229 0.417718 H\n0.802284 0.837749 0.917719 H\n0.697887 0.337771 0.417718 H\n0.302284 0.662250 0.917719 H\n0.625440 0.044740 0.992269 H\n0.125440 0.455259 0.992269 H\n0.874708 0.544752 0.492256 H\n0.374708 0.955247 0.492256 H\n0.473184 0.409501 0.224618 O\n0.308121 0.705803 0.721197 O\n0.692048 0.294202 0.221208 O\n0.047685 0.247179 0.780670 O\n0.952474 0.752845 0.280655 O\n0.452474 0.747154 0.280655 O\n0.547685 0.252821 0.780670 O\n0.973184 0.090499 0.224618 O\n0.026972 0.909523 0.724613 O\n0.526972 0.590476 0.724613 O\n0.831198 0.133887 0.676882 O\n0.230690 0.064302 0.726571 O\n0.668962 0.633879 0.176865 O\n0.331197 0.366113 0.676882 O\n0.428388 0.046765 0.514554 O\n0.571763 0.953219 0.014561 O\n0.071762 0.546780 0.014561 O\n0.928388 0.453234 0.514554 O\n0.808121 0.794197 0.721197 O\n0.769461 0.935700 0.226583 O\n0.269461 0.564299 0.226583 O\n0.730690 0.435698 0.726571 O\n0.168961 0.866120 0.176865 O\n0.192048 0.205798 0.221208 O\n",
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{
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"created_at": "2022-09-04T14:35:48.954931Z",
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"structure_string": "Pr2 Al6 B8 O24\n1.0\n4.720697 3.660493 -0.007885\n-4.720697 3.660493 -0.007885\n0.000000 2.608644 10.905806\nPr Al B O\n2 6 8 24\ndirect\n0.962379 0.037619 0.750001 Pr\n0.037619 0.962379 0.250001 Pr\n0.693752 0.195096 0.028547 Al\n0.804902 0.306247 0.471454 Al\n0.589590 0.410409 0.250001 Al\n0.195096 0.693751 0.528547 Al\n0.306247 0.804902 0.971454 Al\n0.410408 0.589589 0.750001 Al\n0.122562 0.491714 0.222107 B\n0.508285 0.877437 0.277894 B\n0.877436 0.508284 0.777894 B\n0.491714 0.122562 0.722108 B\n0.776904 0.718988 0.006039 B\n0.281010 0.223095 0.493962 B\n0.223094 0.281010 0.993962 B\n0.718988 0.776903 0.506040 B\n0.492970 0.696628 0.574466 O\n0.897895 0.422801 0.294531 O\n0.577197 0.102104 0.205470 O\n0.102103 0.577197 0.705471 O\n0.002841 0.804531 0.939722 O\n0.997157 0.195468 0.060279 O\n0.804531 0.002841 0.439722 O\n0.303370 0.507027 0.925536 O\n0.195467 0.997157 0.560280 O\n0.422801 0.897894 0.794531 O\n0.507028 0.303371 0.425536 O\n0.182576 0.693729 0.136797 O\n0.693729 0.182576 0.636798 O\n0.817422 0.306269 0.863204 O\n0.306270 0.817422 0.363204 O\n0.631965 0.869687 0.996104 O\n0.130311 0.368033 0.503897 O\n0.869687 0.631965 0.496104 O\n0.271291 0.355525 0.242824 O\n0.644474 0.728708 0.257177 O\n0.728707 0.644473 0.757177 O\n0.355525 0.271291 0.742824 O\n0.696628 0.492971 0.074466 O\n0.368034 0.130311 0.003897 O\n",
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"elements": [
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{
"id": "jvasp-98821",
"created_at": "2022-09-04T14:36:01.349966Z",
"updated_at": "2022-09-04T14:36:01.349977Z",
"structure_string": "Si8 Br32\n1.0\n10.945056 -0.000000 0.000000\n-0.000000 10.945056 0.000000\n-0.000000 -0.000000 10.945056\nSi Br\n8 32\ndirect\n0.370029 0.629972 0.129972 Si\n0.129972 0.129972 0.129972 Si\n0.870029 0.870029 0.870029 Si\n0.129972 0.370029 0.629972 Si\n0.629972 0.129972 0.370029 Si\n0.870029 0.629972 0.370029 Si\n0.370029 0.870029 0.629972 Si\n0.629972 0.370029 0.870029 Si\n0.246860 0.253140 0.746860 Br\n0.008242 0.252563 0.517763 Br\n0.752563 0.517763 0.491758 Br\n0.982238 0.991759 0.752563 Br\n0.008242 0.247438 0.017763 Br\n0.747438 0.017763 0.491758 Br\n0.491758 0.752563 0.517763 Br\n0.482237 0.991759 0.747438 Br\n0.753140 0.746860 0.253140 Br\n0.246860 0.246860 0.246860 Br\n0.253140 0.746860 0.246860 Br\n0.753140 0.753140 0.753140 Br\n0.991759 0.752563 0.982238 Br\n0.247438 0.017763 0.008242 Br\n0.247438 0.482237 0.508242 Br\n0.982238 0.508242 0.252563 Br\n0.252563 0.982238 0.508242 Br\n0.991759 0.747438 0.482237 Br\n0.252563 0.517763 0.008242 Br\n0.517763 0.491758 0.752563 Br\n0.482237 0.508242 0.247438 Br\n0.017763 0.491758 0.747438 Br\n0.508242 0.252563 0.982238 Br\n0.746860 0.253140 0.753140 Br\n0.746860 0.246860 0.253140 Br\n0.017763 0.008242 0.247438 Br\n0.752563 0.982238 0.991759 Br\n0.508242 0.247438 0.482237 Br\n0.747438 0.482237 0.991759 Br\n0.253140 0.753140 0.746860 Br\n0.517763 0.008242 0.252563 Br\n0.491758 0.747438 0.017763 Br\n",
"nsites": 40,
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{
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"structure_string": "Ba8 H16 O16\n1.0\n9.361918 0.000000 -0.894328\n0.000000 7.897706 0.000000\n0.044436 0.000000 6.792637\nBa H O\n8 16 16\ndirect\n0.895108 0.144782 0.251655 Ba\n0.395108 0.355219 0.751656 Ba\n0.104893 0.855219 0.748345 Ba\n0.604893 0.644782 0.248345 Ba\n0.317909 0.050266 0.281624 Ba\n0.817909 0.449734 0.781624 Ba\n0.682092 0.949734 0.718376 Ba\n0.182091 0.550266 0.218376 Ba\n0.092638 0.238554 0.555461 H\n0.592638 0.261446 0.055461 H\n0.907363 0.761446 0.444539 H\n0.407363 0.738555 0.944539 H\n0.120398 0.274177 0.936530 H\n0.379602 0.774177 0.563470 H\n0.879602 0.725823 0.063470 H\n0.620398 0.225823 0.436530 H\n0.977020 0.148819 0.780830 H\n0.522981 0.648818 0.719170 H\n0.022981 0.851183 0.219170 H\n0.882508 0.539997 0.313270 H\n0.382508 0.960004 0.813270 H\n0.117492 0.460003 0.686731 H\n0.617492 0.039997 0.186730 H\n0.477019 0.351181 0.280830 H\n0.841087 0.702179 0.525724 O\n0.341087 0.797822 0.025724 O\n0.605519 0.339883 0.490602 O\n0.105519 0.160118 0.990603 O\n0.394482 0.660118 0.509398 O\n0.894481 0.839883 0.009397 O\n0.417293 0.361553 0.152341 O\n0.880651 0.494084 0.177819 O\n0.582708 0.638448 0.847659 O\n0.082708 0.861553 0.347659 O\n0.380651 0.005917 0.677821 O\n0.119349 0.505917 0.822180 O\n0.619349 0.994084 0.322180 O\n0.658914 0.202178 0.974276 O\n0.917293 0.138448 0.652341 O\n0.158914 0.297822 0.474276 O\n",
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{
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