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{
"id": "jvasp-58994",
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"structure_string": "Sb4 Cl12 F8\n1.0\n6.487872 -0.000000 2.713696\n3.243936 9.079718 1.356848\n-0.259720 0.000000 9.733344\nSb Cl F\n4 12 8\ndirect\n0.473458 0.820549 0.272067 Sb\n0.254476 0.272067 0.179451 Sb\n0.705994 0.727933 0.820549 Sb\n0.566073 0.179451 0.727933 Sb\n0.882428 0.144091 0.775669 Cl\n0.341903 0.775669 0.855909 Cl\n0.973481 0.224331 0.144091 Cl\n0.802188 0.855909 0.224332 Cl\n0.852778 0.696362 0.566254 Cl\n0.450860 0.433746 0.696362 Cl\n0.580969 0.566254 0.303638 Cl\n0.715541 0.101880 0.484802 Cl\n0.799656 0.484802 0.898120 Cl\n0.182578 0.515198 0.101880 Cl\n0.302225 0.898120 0.515198 Cl\n0.115393 0.303638 0.433746 Cl\n0.957894 0.752464 0.831527 F\n0.585120 0.795810 0.042279 F\n0.372600 0.042279 0.204191 F\n0.619070 0.957721 0.795809 F\n0.423209 0.204191 0.957721 F\n0.210580 0.831527 0.247536 F\n0.541884 0.247536 0.168474 F\n0.289642 0.168474 0.752464 F\n",
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{
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"structure_string": "Bi8 Se12\n1.0\n4.167020 0.000000 0.000000\n0.000000 11.627026 0.000000\n0.000000 0.000000 11.966218\nBi Se\n8 12\ndirect\n0.250000 0.961454 0.842552 Bi\n0.750000 0.038547 0.157448 Bi\n0.750000 0.461454 0.657448 Bi\n0.250000 0.538547 0.342552 Bi\n0.250000 0.171087 0.509793 Bi\n0.750000 0.828913 0.490207 Bi\n0.750000 0.671087 0.990207 Bi\n0.250000 0.328913 0.009793 Bi\n0.750000 0.133717 0.945193 Se\n0.250000 0.866283 0.054807 Se\n0.250000 0.553780 0.874384 Se\n0.750000 0.446220 0.125616 Se\n0.750000 0.053780 0.625616 Se\n0.750000 0.698288 0.282283 Se\n0.250000 0.198288 0.217717 Se\n0.750000 0.801713 0.782283 Se\n0.750000 0.366283 0.445193 Se\n0.250000 0.301713 0.717717 Se\n0.250000 0.946220 0.374384 Se\n0.250000 0.633718 0.554807 Se\n",
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{
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"structure_string": "Ba2 Sr2 I8\n1.0\n6.251506 0.000000 -0.000000\n-3.125754 11.494456 0.000000\n-0.000000 0.000000 8.068124\nBa Sr I\n2 2 8\ndirect\n0.180738 0.361473 0.913267 Ba\n0.819264 0.638527 0.413267 Ba\n0.412364 0.824728 0.994346 Sr\n0.587638 0.175272 0.494346 Sr\n0.111683 0.223366 0.514350 I\n0.453607 0.907212 0.382920 I\n0.317880 0.635757 0.691237 I\n0.288855 0.577707 0.213586 I\n0.888319 0.776634 0.014350 I\n0.711146 0.422294 0.713586 I\n0.546394 0.092788 0.882920 I\n0.682122 0.364243 0.191237 I\n",
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{
"id": "jvasp-119099",
"created_at": "2022-09-04T14:38:52.718780Z",
"updated_at": "2022-09-04T14:38:52.718809Z",
"structure_string": "Ho6 Sb8 Pd16\n1.0\n8.105172 -0.000000 4.679523\n2.701724 7.641629 4.679523\n-0.000000 -0.000000 9.359046\nHo Sb Pd\n6 8 16\ndirect\n0.725639 0.274361 0.274361 Ho\n0.274360 0.725639 0.725639 Ho\n0.274360 0.725639 0.274361 Ho\n0.725639 0.274361 0.725639 Ho\n0.274361 0.274361 0.725639 Ho\n0.725639 0.725639 0.274361 Ho\n0.500000 0.500000 0.500000 Sb\n0.500000 0.500000 -0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 -0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n-0.000000 0.500000 -0.000000 Sb\n0.333891 0.333891 0.333891 Pd\n0.666109 0.001674 0.666109 Pd\n0.666108 0.666109 0.001674 Pd\n0.333891 0.998326 0.333891 Pd\n0.333891 0.333891 0.998326 Pd\n0.666108 0.666109 0.666109 Pd\n0.355733 0.881423 0.881423 Pd\n0.118577 0.118577 0.118577 Pd\n0.881422 0.355733 0.881423 Pd\n0.881422 0.881423 0.355733 Pd\n0.118577 0.644267 0.118577 Pd\n0.118577 0.118577 0.644267 Pd\n0.881422 0.881423 0.881423 Pd\n0.998326 0.333891 0.333891 Pd\n0.644267 0.118577 0.118577 Pd\n0.001674 0.666109 0.666109 Pd\n",
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{
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"created_at": "2022-09-04T14:36:19.912701Z",
"updated_at": "2022-09-04T14:36:19.912721Z",
"structure_string": "K4 Sn2 Br12\n1.0\n5.117739 5.119276 -0.000071\n-5.119177 5.118194 0.000020\n0.000104 0.000063 11.060405\nK Sn Br\n4 2 12\ndirect\n0.500075 0.499926 -0.000011 K\n0.000012 0.000015 0.000001 K\n0.500012 0.499975 0.499993 K\n-0.000013 0.000034 0.500020 K\n0.499969 -0.000041 0.249972 Sn\n0.000012 0.500047 0.750026 Sn\n0.198775 0.805623 0.750004 Br\n0.801234 0.194478 0.750048 Br\n0.694414 0.698810 0.750015 Br\n0.301189 0.305551 0.249962 Br\n0.305613 0.301269 0.750017 Br\n0.499971 0.999932 0.008881 Br\n0.000037 0.500055 0.991121 Br\n0.805554 0.198736 0.249964 Br\n0.000006 0.500011 0.508927 Br\n0.499996 0.999992 0.491070 Br\n0.698755 0.694377 0.249983 Br\n0.194383 0.801213 0.250005 Br\n",
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{
"id": "jvasp-120443",
"created_at": "2022-09-04T14:38:52.128440Z",
"updated_at": "2022-09-04T14:38:52.128476Z",
"structure_string": "Li8 Sm8 Sn8\n1.0\n9.426830 -0.000000 0.000000\n-4.713415 8.163874 0.000000\n-0.000000 -0.000000 7.530148\nLi Sm Sn\n8 8 8\ndirect\n0.833248 0.166752 0.712612 Li\n0.833249 0.666497 0.712612 Li\n0.333502 0.166752 0.712612 Li\n0.166752 0.833248 0.212612 Li\n0.166752 0.333502 0.212612 Li\n0.666498 0.833248 0.212612 Li\n0.666667 0.333333 0.323324 Li\n0.333333 0.666666 0.823324 Li\n0.000000 0.000000 0.001166 Sm\n0.000000 0.000000 0.501166 Sm\n0.977640 0.488819 0.005527 Sm\n0.511181 0.022361 0.005527 Sm\n0.511181 0.488819 0.005527 Sm\n0.022361 0.511181 0.505527 Sm\n0.488819 0.977639 0.505527 Sm\n0.488819 0.511181 0.505527 Sm\n0.833305 0.166695 0.270576 Sn\n0.833305 0.666608 0.270576 Sn\n0.333391 0.166695 0.270576 Sn\n0.166695 0.833304 0.770576 Sn\n0.166695 0.333391 0.770576 Sn\n0.666609 0.833304 0.770576 Sn\n0.666667 0.333333 0.738373 Sn\n0.333333 0.666666 0.238373 Sn\n",
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{
"id": "jvasp-119015",
"created_at": "2022-09-04T14:38:51.058230Z",
"updated_at": "2022-09-04T14:38:51.058269Z",
"structure_string": "Mg16 Sc1 Al12\n1.0\n8.622988 0.010100 2.992685\n-4.286683 7.482003 2.992685\n-0.008907 -0.015390 8.962840\nMg Sc Al\n16 1 12\ndirect\n0.399664 0.399663 0.281656 Mg\n0.314390 0.605430 0.996959 Mg\n0.000553 0.318962 0.393649 Mg\n0.996286 0.335456 0.007752 Mg\n0.290230 0.684243 0.315605 Mg\n0.599645 0.001867 0.685202 Mg\n0.001867 0.599644 0.685202 Mg\n0.684244 0.290230 0.315605 Mg\n0.398856 0.714410 0.604053 Mg\n0.318962 0.000553 0.393649 Mg\n0.714410 0.398856 0.604053 Mg\n0.605430 0.314390 0.996959 Mg\n-0.000529 -0.000529 0.002526 Mg\n0.656774 0.656774 0.348896 Mg\n0.004889 0.004889 0.649809 Mg\n0.335456 0.996286 0.007752 Mg\n0.684839 0.684838 0.720655 Sc\n0.179230 0.364998 0.633617 Al\n0.822224 0.184741 0.811426 Al\n0.634126 0.000604 0.181514 Al\n0.000604 0.634125 0.181514 Al\n0.184741 0.822224 0.811426 Al\n0.184124 0.184124 0.180873 Al\n0.995588 0.810267 0.372900 Al\n0.812375 0.632713 0.997365 Al\n0.372924 0.372924 0.815491 Al\n0.810267 0.995588 0.372900 Al\n0.364998 0.179230 0.633617 Al\n0.632713 0.812374 0.997365 Al\n",
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"structure_string": "La6 P17 Pd6\n1.0\n8.576026 0.000000 -3.032083\n-4.288012 7.427056 -3.032083\n0.000000 0.000000 9.096249\nLa P Pd\n6 17 6\ndirect\n0.000000 0.286248 0.286248 La\n0.713753 -0.000000 0.713753 La\n0.286248 -0.000000 0.286248 La\n0.286248 0.286248 0.000000 La\n0.713753 0.713753 0.000001 La\n0.000000 0.713753 0.713753 La\n0.000000 0.566037 0.000000 P\n0.566037 -0.000000 0.000000 P\n0.433963 0.433963 0.433963 P\n0.218711 0.218711 0.579197 P\n0.639515 0.420803 0.639515 P\n0.420804 0.639515 0.639515 P\n0.000000 0.360486 0.781289 P\n0.360486 -0.000000 0.781289 P\n0.781289 -0.000000 0.360486 P\n0.218712 0.579197 0.218712 P\n0.781289 0.360486 0.000001 P\n0.000000 0.781289 0.360486 P\n0.000000 0.000000 0.566037 P\n0.360486 0.781289 0.000001 P\n0.639515 0.639515 0.420804 P\n0.579197 0.218711 0.218712 P\n0.000000 0.000000 0.000000 P\n0.500001 0.750000 0.250001 Pd\n0.250001 0.750000 0.500001 Pd\n0.750000 0.250000 0.500001 Pd\n0.250000 0.500000 0.750001 Pd\n0.750001 0.500000 0.250001 Pd\n0.500000 0.250000 0.750001 Pd\n",
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"structure_string": "Na6 Sb6 As4 O28\n1.0\n0.000000 6.528426 0.017275\n7.349502 0.000000 0.000000\n0.000000 -3.762415 -12.083091\nNa Sb As O\n6 6 4 28\ndirect\n0.000000 0.000000 0.000000 Na\n0.538157 0.713288 0.433280 Na\n0.461844 0.286712 0.566719 Na\n0.538157 0.786712 0.933280 Na\n0.000000 0.500000 0.500000 Na\n0.461844 0.213288 0.066719 Na\n0.022871 0.240793 0.252497 Sb\n0.022871 0.259206 0.752497 Sb\n0.977130 0.759206 0.747503 Sb\n0.977130 0.740793 0.247503 Sb\n0.000000 0.000000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.582486 0.235649 0.338006 As\n0.582487 0.264351 0.838006 As\n0.417515 0.764351 0.661993 As\n0.417514 0.735649 0.161993 As\n0.074724 0.005753 0.803215 O\n0.038589 0.705526 0.907319 O\n0.925278 0.505753 0.696784 O\n0.961412 0.294473 0.092680 O\n0.294986 0.719813 0.763344 O\n0.105026 0.310345 0.916125 O\n0.705015 0.219813 0.736655 O\n0.608229 0.404138 0.429631 O\n0.894975 0.689655 0.083875 O\n0.074723 0.494247 0.303215 O\n0.961413 0.205526 0.592680 O\n0.682260 0.470468 0.904301 O\n0.391772 0.904138 0.070369 O\n0.038589 0.794473 0.407319 O\n0.671673 0.686809 0.248402 O\n0.328328 0.313190 0.751597 O\n0.894975 0.810344 0.583875 O\n0.391772 0.595862 0.570369 O\n0.682259 0.029532 0.404301 O\n0.317742 0.970468 0.595698 O\n0.105026 0.189655 0.416125 O\n0.671674 0.813190 0.748402 O\n0.608229 0.095862 0.929631 O\n0.705015 0.280186 0.236655 O\n0.317742 0.529532 0.095698 O\n0.925277 0.994246 0.196784 O\n0.294986 0.780186 0.263344 O\n0.328327 0.186810 0.251597 O\n",
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"structure_string": "Ca4 Sc8 S16\n1.0\n3.729555 -0.000000 0.000000\n0.000000 11.517372 0.000000\n0.000000 0.000000 13.482402\nCa Sc S\n4 8 16\ndirect\n0.250000 0.739625 0.832728 Ca\n0.749999 0.260375 0.167272 Ca\n0.250000 0.239625 0.667272 Ca\n0.749999 0.760375 0.332728 Ca\n0.250000 0.057601 0.888178 Sc\n0.250000 0.557601 0.611821 Sc\n0.749999 0.442399 0.388178 Sc\n0.749999 0.414297 0.903603 Sc\n0.250000 0.585703 0.096396 Sc\n0.749999 0.914297 0.596396 Sc\n0.250000 0.085703 0.403603 Sc\n0.749999 0.942399 0.111822 Sc\n0.250000 0.297689 0.330833 S\n0.749999 0.702311 0.669167 S\n0.250000 0.092479 0.075114 S\n0.749999 0.126339 0.533325 S\n0.250000 0.873661 0.466675 S\n0.749999 0.626339 0.966675 S\n0.250000 0.373661 0.033325 S\n0.749999 0.532630 0.215018 S\n0.250000 0.467370 0.784982 S\n0.749999 0.032630 0.284982 S\n0.250000 0.967370 0.715018 S\n0.749999 0.407521 0.575114 S\n0.250000 0.592479 0.424886 S\n0.749999 0.907521 0.924886 S\n0.749999 0.202311 0.830833 S\n0.250000 0.797689 0.169167 S\n",
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{
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"created_at": "2022-09-04T14:36:02.986526Z",
"updated_at": "2022-09-04T14:36:02.986553Z",
"structure_string": "K12 Sb4 O12\n1.0\n8.335222 0.000000 -0.000000\n-0.000000 8.335222 0.000000\n-0.000000 0.000000 8.335222\nK Sb O\n12 4 12\ndirect\n0.471881 0.971881 0.528119 K\n0.787145 0.212855 0.712855 K\n0.712855 0.787145 0.212855 K\n0.791020 0.791020 0.791020 K\n0.708980 0.208980 0.291020 K\n0.291020 0.708980 0.208980 K\n0.208980 0.291020 0.708980 K\n0.287145 0.287145 0.287145 K\n0.212855 0.712855 0.787145 K\n0.971881 0.528119 0.471881 K\n0.028119 0.028119 0.028119 K\n0.528119 0.471881 0.971881 K\n0.018043 0.981957 0.481957 Sb\n0.481957 0.018043 0.981957 Sb\n0.518043 0.518043 0.518043 Sb\n0.981957 0.481957 0.018043 Sb\n0.064355 0.994091 0.713913 O\n0.564355 0.505909 0.286087 O\n0.005909 0.213913 0.435645 O\n0.435645 0.005909 0.213913 O\n0.213913 0.435645 0.005909 O\n0.286087 0.564355 0.505909 O\n0.935645 0.494091 0.786087 O\n0.786087 0.935645 0.494091 O\n0.713913 0.064355 0.994091 O\n0.505909 0.286087 0.564355 O\n0.994091 0.713913 0.064355 O\n0.494091 0.786087 0.935645 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"K",
"Sb",
"O"
],
"chemical_system": "K-O-Sb",
"density": 3.2924547599011458,
"density_atomic": 0.04835111765675443,
"volume": 579.0972651092075,
"volume_molar": 12.455018729352442,
"formula_full": "K12 Sb4 O12",
"formula_reduced": "K3SbO3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 0.7445300857142858,
"spacegroup": 198
},
{
"id": "jvasp-27287",
"created_at": "2022-09-04T14:38:35.467246Z",
"updated_at": "2022-09-04T14:38:35.467273Z",
"structure_string": "Nb4 Se18\n1.0\n8.246479 0.161954 0.166333\n-0.467846 8.380793 0.131305\n-0.757189 -1.428466 8.329087\nNb Se\n4 18\ndirect\n0.088904 0.098578 0.137823 Nb\n0.911096 0.901421 0.862177 Nb\n0.415676 0.361978 0.397356 Nb\n0.584323 0.638021 0.602643 Nb\n0.096727 0.407258 0.305401 Se\n0.903272 0.592740 0.694598 Se\n0.810901 0.184113 0.003073 Se\n0.189099 0.815886 0.996927 Se\n0.426483 0.661126 0.323609 Se\n0.573517 0.338873 0.676390 Se\n0.733989 0.926689 0.585436 Se\n0.266010 0.073309 0.414564 Se\n0.960807 0.804795 0.148106 Se\n0.553652 0.092706 0.280735 Se\n0.391822 0.212484 0.084134 Se\n0.608177 0.787515 0.915866 Se\n0.670022 0.524109 0.309034 Se\n0.329978 0.475889 0.690965 Se\n0.031481 0.808740 0.582762 Se\n0.968518 0.191258 0.417238 Se\n0.039192 0.195203 0.851894 Se\n0.446348 0.907292 0.719265 Se\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Nb",
"Se"
],
"chemical_system": "Nb-Se",
"density": 5.142230265517087,
"density_atomic": 0.03799860902762512,
"volume": 578.9685612967023,
"volume_molar": 15.848318962470135,
"formula_full": "Nb4 Se18",
"formula_reduced": "Nb2Se9",
"formula_anonymous": "A2B9",
"energy_above_hull": 2.541401736363636,
"spacegroup": 2
}
]
}