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{
"id": "jvasp-52876",
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"structure_string": "Na2 H6 Se4 O12\n1.0\n0.000000 4.511503 0.034681\n5.980315 0.000000 0.000000\n0.000000 -3.868929 -10.373610\nNa H Se O\n2 6 4 12\ndirect\n-0.000000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n-0.000000 0.000000 0.500000 H\n0.000000 0.500000 0.000000 H\n0.790065 0.554348 0.686561 H\n0.790065 0.945653 0.186561 H\n0.209934 0.445653 0.313439 H\n0.209934 0.054347 0.813439 H\n0.311085 0.887571 0.343074 Se\n0.311085 0.612430 0.843074 Se\n0.688914 0.112430 0.656927 Se\n0.688914 0.387571 0.156926 Se\n0.964123 0.826714 0.199080 O\n0.849941 0.361425 0.035135 O\n0.849941 0.138576 0.535135 O\n0.150058 0.638576 0.964865 O\n0.150058 0.861425 0.464865 O\n0.525290 0.131120 0.145891 O\n0.525289 0.368880 0.645892 O\n0.474710 0.868881 0.854109 O\n0.474710 0.631120 0.354109 O\n0.035877 0.173286 0.800920 O\n0.035877 0.326714 0.300920 O\n0.964122 0.673287 0.699080 O\n",
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{
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"structure_string": "Na4 Li2 Be4 F14\n1.0\n7.600023 0.000000 0.000000\n-0.000000 7.600023 -0.000000\n0.000000 0.000000 4.831777\nNa Li Be F\n4 2 4 14\ndirect\n0.834859 0.665140 0.492705 Na\n0.334859 0.834859 0.507296 Na\n0.665140 0.165141 0.507296 Na\n0.165141 0.334859 0.492705 Na\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.858311 0.358312 0.931799 Be\n0.358312 0.141688 0.068202 Be\n0.141688 0.641688 0.931799 Be\n0.641688 0.858311 0.068202 Be\n0.182815 0.083711 0.207304 F\n0.083711 0.817184 0.792697 F\n0.641929 0.858071 0.750831 F\n0.141929 0.641929 0.249170 F\n0.858071 0.358071 0.249170 F\n0.358071 0.141929 0.750831 F\n0.416289 0.317185 0.207304 F\n0.000000 0.500000 0.819548 F\n0.682815 0.416289 0.792697 F\n0.317185 0.583710 0.792697 F\n0.817184 0.916289 0.207304 F\n0.583710 0.682815 0.207304 F\n0.500000 0.000000 0.180452 F\n0.916289 0.182815 0.792697 F\n",
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{
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"created_at": "2022-09-04T14:38:16.412983Z",
"updated_at": "2022-09-04T14:38:16.413008Z",
"structure_string": "Li4 Mn2 C2 S2 O14\n1.0\n0.000000 4.816383 -0.036498\n6.387049 0.000000 0.000000\n0.000000 -1.197119 -9.063637\nLi Mn C S O\n4 2 2 2 14\ndirect\n0.783249 0.483267 0.167661 Li\n0.783249 0.016733 0.167661 Li\n0.216751 0.983267 0.832340 Li\n0.216751 0.516733 0.832340 Li\n0.255951 0.250000 0.366196 Mn\n0.744049 0.750000 0.633804 Mn\n0.272606 0.250000 0.070967 C\n0.727393 0.750000 0.929034 C\n0.234101 0.750000 0.396643 S\n0.765898 0.250000 0.603357 S\n0.518788 0.750000 0.820228 O\n0.873913 0.063256 0.687940 O\n0.873913 0.436744 0.687940 O\n0.149881 0.750000 0.546567 O\n0.453301 0.250000 0.586722 O\n0.546698 0.750000 0.413278 O\n0.021577 0.250000 0.107482 O\n0.126086 0.563256 0.312060 O\n0.126086 0.936745 0.312060 O\n0.481212 0.250000 0.179773 O\n0.978422 0.750000 0.892519 O\n0.677366 0.750000 0.063334 O\n0.850118 0.250000 0.453434 O\n0.322633 0.250000 0.936666 O\n",
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{
"id": "jvasp-21722",
"created_at": "2022-09-04T14:38:32.802285Z",
"updated_at": "2022-09-04T14:38:32.802300Z",
"structure_string": "Lu7 Te2 Pd2\n1.0\n3.781138 -0.000000 0.820982\n1.041953 8.044460 4.318902\n-0.015624 0.031226 9.189706\nLu Te Pd\n7 2 2\ndirect\n0.683095 0.943784 0.690026 Lu\n0.316906 0.309974 0.056216 Lu\n-0.000001 0.999461 0.000539 Lu\n0.131849 0.285280 0.451022 Lu\n0.868151 0.548978 0.714720 Lu\n0.355644 0.911906 0.376808 Lu\n0.644356 0.623192 0.088094 Lu\n1.000000 0.660700 0.339300 Te\n0.500001 0.267412 0.732589 Te\n0.236375 0.694982 0.832267 Pd\n0.763625 0.167733 0.305018 Pd\n",
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{
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"created_at": "2022-09-04T14:36:58.039696Z",
"updated_at": "2022-09-04T14:36:58.039725Z",
"structure_string": "Rb3 Yb1\n1.0\n6.318682 -0.098458 -3.722132\n-2.111504 5.956256 -3.722132\n0.070714 0.098458 7.333145\nYb Rb\n1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750001 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n",
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{
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"created_at": "2022-09-04T14:38:30.793809Z",
"updated_at": "2022-09-04T14:38:30.793834Z",
"structure_string": "Li4 Ni6 Sb2 O16\n1.0\n2.910403 -5.040967 -0.000000\n2.910403 5.040967 -0.000000\n-0.000000 0.000000 9.513782\nLi Ni Sb O\n4 6 2 16\ndirect\n0.666667 0.333332 0.096211 Li\n0.000000 0.000000 0.010021 Li\n0.000000 0.000000 0.510021 Li\n0.333332 0.666667 0.596211 Li\n0.163628 0.338426 0.285504 Ni\n0.174798 0.836372 0.285504 Ni\n0.661573 0.825201 0.285504 Ni\n0.825201 0.661573 0.785504 Ni\n0.338426 0.163628 0.785504 Ni\n0.836372 0.174798 0.785504 Ni\n0.666667 0.333332 0.511909 Sb\n0.333332 0.666667 0.011909 Sb\n0.178727 0.855828 0.906792 O\n0.144171 0.322898 0.906792 O\n0.333332 0.666667 0.379860 O\n0.510825 0.969916 0.156927 O\n0.030083 0.540910 0.156927 O\n0.855828 0.178727 0.406792 O\n0.969916 0.510825 0.656927 O\n0.489173 0.459089 0.656927 O\n0.821272 0.677100 0.406792 O\n0.000000 0.000000 0.200430 O\n0.000000 0.000000 0.700430 O\n0.666667 0.333332 0.879860 O\n0.459089 0.489173 0.156927 O\n0.322898 0.144171 0.406792 O\n0.540910 0.030083 0.656927 O\n0.677100 0.821272 0.906792 O\n",
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{
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"structure_string": "Nd4 In4 O12\n1.0\n5.669010 -0.000000 0.000000\n0.000000 5.987185 0.000000\n0.000000 0.000000 8.224831\nNd In O\n4 4 12\ndirect\n0.979923 0.063730 0.250000 Nd\n0.479923 0.436270 0.750000 Nd\n0.520077 0.563730 0.250000 Nd\n0.020077 0.936269 0.750000 Nd\n0.500000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.000000 In\n0.000000 0.500000 0.500000 In\n0.809309 0.805651 0.065353 O\n0.309309 0.694348 0.565353 O\n0.309309 0.694348 0.934646 O\n0.873461 0.553902 0.750000 O\n0.126539 0.446097 0.250000 O\n0.190691 0.194348 0.565353 O\n0.690691 0.305651 0.065353 O\n0.190691 0.194348 0.934646 O\n0.809309 0.805651 0.434646 O\n0.626539 0.053902 0.750000 O\n0.690691 0.305651 0.434646 O\n0.373461 0.946097 0.250000 O\n",
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{
"id": "jvasp-111619",
"created_at": "2022-09-04T14:38:37.204162Z",
"updated_at": "2022-09-04T14:38:37.204175Z",
"structure_string": "Sb1 Mo6 S8\n1.0\n6.535687 0.009603 -0.022999\n-0.023114 6.535653 -0.022999\n0.009555 0.009603 6.535720\nSb Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Sb\n0.775128 0.583352 0.440321 Mo\n0.440322 0.775127 0.583352 Mo\n0.583353 0.440321 0.775128 Mo\n0.224872 0.416647 0.559678 Mo\n0.559679 0.224872 0.416647 Mo\n0.416648 0.559678 0.224872 Mo\n0.762344 0.762343 0.762344 S\n0.237656 0.237656 0.237656 S\n0.256135 0.627210 0.872772 S\n0.872773 0.256135 0.627211 S\n0.627212 0.872772 0.256135 S\n0.743865 0.372788 0.127227 S\n0.127228 0.743864 0.372789 S\n0.372788 0.127227 0.743864 S\n",
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{
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"created_at": "2022-09-04T14:36:50.954509Z",
"updated_at": "2022-09-04T14:36:50.954526Z",
"structure_string": "Li4 Mn6 Sn2 O16\n1.0\n5.760442 0.000070 0.000594\n-2.880159 4.988583 -0.001188\n-0.001033 0.001790 9.715216\nLi Mn Sn O\n4 6 2 16\ndirect\n0.333307 0.666651 0.897913 Li\n0.999943 -0.000010 0.994328 Li\n0.000057 0.000047 0.494328 Li\n0.666693 0.333345 0.397912 Li\n0.830096 0.660219 0.714960 Mn\n0.339791 0.169903 0.714973 Mn\n0.830101 0.169899 0.714968 Mn\n0.169899 0.339797 0.214968 Mn\n0.169904 0.830124 0.214960 Mn\n0.660208 0.830112 0.214973 Mn\n0.333341 0.666686 0.491782 Sn\n0.666659 0.333346 0.991782 Sn\n0.313303 0.156667 0.102562 O\n0.843325 0.686678 0.102579 O\n0.666660 0.333334 0.608041 O\n0.514606 0.029210 0.832676 O\n0.514599 0.485412 0.832668 O\n0.686697 0.843364 0.602562 O\n0.485394 0.514605 0.332676 O\n0.029212 0.514618 0.332672 O\n0.156676 0.313355 0.602582 O\n-0.000011 -0.000003 0.811215 O\n0.000011 0.000008 0.311215 O\n0.333340 0.666675 0.108041 O\n0.970787 0.485405 0.832671 O\n0.156674 0.843351 0.602579 O\n0.485401 0.970813 0.332667 O\n0.843324 0.156679 0.102582 O\n",
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"structure_string": "Ta4 H8 O14\n1.0\n5.187499 5.187492 -0.000000\n0.000001 5.187491 5.187489\n5.187499 0.000000 5.187491\nTa H O\n4 8 14\ndirect\n0.500000 -0.000000 0.500000 Ta\n0.500000 0.500001 0.000000 Ta\n-0.000000 0.500000 0.499999 Ta\n0.500000 0.500000 0.500001 Ta\n0.066282 0.301154 0.066283 H\n0.301155 0.066282 0.066282 H\n0.066282 0.066283 0.301154 H\n0.066283 0.066282 0.066282 H\n0.933718 0.933718 0.933718 H\n0.698846 0.933718 0.933719 H\n0.933718 0.698846 0.933719 H\n0.933718 0.933718 0.698847 H\n0.822748 0.427250 0.427252 O\n0.427252 0.822747 0.427253 O\n0.822747 0.427253 0.822747 O\n0.427252 0.427252 0.822749 O\n0.822748 0.822747 0.427253 O\n0.427250 0.822749 0.822749 O\n0.572748 0.177251 0.177252 O\n0.177252 0.572747 0.177252 O\n0.572747 0.572748 0.177253 O\n0.177252 0.177250 0.572749 O\n0.177252 0.572748 0.572748 O\n0.875000 0.875000 0.875001 O\n0.572747 0.177251 0.572749 O\n0.124999 0.125000 0.125000 O\n",
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"created_at": "2022-09-04T14:37:14.558284Z",
"updated_at": "2022-09-04T14:37:14.558305Z",
"structure_string": "Sr2 Ti2 Si4 O14\n1.0\n5.059328 0.000000 -1.869518\n0.000000 7.135591 -0.000000\n-0.015274 0.000000 7.739254\nSr Ti Si O\n2 2 4 14\ndirect\n0.801357 0.250000 0.602712 Sr\n0.198645 0.750000 0.397287 Sr\n0.890696 0.750000 0.781389 Ti\n0.109305 0.250000 0.218610 Ti\n0.609805 0.524850 0.219610 Si\n0.609805 0.975150 0.219610 Si\n0.390196 0.024850 0.780390 Si\n0.390196 0.475150 0.780390 Si\n0.992672 0.250000 0.985341 O\n0.595823 0.562710 0.690362 O\n0.905460 0.437290 0.309637 O\n0.500000 0.500000 -0.000000 O\n0.595823 0.937289 0.690362 O\n0.905460 0.062710 0.309637 O\n0.094541 0.937289 0.690362 O\n0.404178 0.062710 0.309638 O\n0.094541 0.562710 0.690362 O\n0.404178 0.437290 0.309638 O\n0.007329 0.750000 0.014658 O\n0.359346 0.250000 0.718690 O\n0.640655 0.750000 0.281310 O\n0.500000 0.000000 -0.000000 O\n",
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"formula_anonymous": "A4B6C7",
"energy_above_hull": 5.929574476470588,
"spacegroup": 71
}
]
}