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{
"id": "jvasp-99061",
"created_at": "2022-09-04T14:35:52.708155Z",
"updated_at": "2022-09-04T14:35:52.708173Z",
"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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{
"id": "jvasp-119015",
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"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",
"nsites": 29,
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"spacegroup": 8
},
{
"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",
"nsites": 24,
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"elements": [
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],
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"density": 6.3270314679497615,
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},
{
"id": "jvasp-95602",
"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",
"nsites": 18,
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"elements": [
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],
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"formula_anonymous": "AB2C6",
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"spacegroup": 128
},
{
"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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"volume": 579.668587284155,
"volume_molar": 11.636152755918424,
"formula_full": "Ho6 Sb8 Pd16",
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{
"id": "jvasp-50370",
"created_at": "2022-09-04T14:35:50.719570Z",
"updated_at": "2022-09-04T14:35:50.719580Z",
"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",
"nsites": 12,
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],
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"density": 4.1964258011094975,
"density_atomic": 0.020698344320227668,
"volume": 579.7565164800586,
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"formula_full": "Ba2 Sr2 I8",
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"spacegroup": 36
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{
"id": "jvasp-5215",
"created_at": "2022-09-04T14:37:08.344950Z",
"updated_at": "2022-09-04T14:37:08.344971Z",
"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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},
{
"id": "jvasp-58994",
"created_at": "2022-09-04T14:36:59.894506Z",
"updated_at": "2022-09-04T14:36:59.894534Z",
"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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{
"id": "jvasp-54523",
"created_at": "2022-09-04T14:38:31.315313Z",
"updated_at": "2022-09-04T14:38:31.315346Z",
"structure_string": "Th2 In4 Br12\n1.0\n8.538159 -0.066508 -0.046516\n-4.086103 7.497223 -0.046516\n0.045737 0.076337 9.095279\nTh In Br\n2 4 12\ndirect\n0.055606 0.944394 0.250000 Th\n0.944395 0.055606 0.750000 Th\n0.313166 0.624585 0.495985 In\n0.624586 0.313166 0.995985 In\n0.686835 0.375415 0.504015 In\n0.375415 0.686834 0.004015 In\n0.160392 0.932680 0.942415 Br\n0.575655 0.004523 0.714403 Br\n0.995477 0.424346 0.785596 Br\n0.424346 0.995477 0.285596 Br\n0.839608 0.067320 0.057585 Br\n0.932680 0.160392 0.442415 Br\n0.067320 0.839608 0.557585 Br\n0.004523 0.575654 0.214403 Br\n0.295801 0.323603 0.194227 Br\n0.704200 0.676397 0.805772 Br\n0.323603 0.295801 0.694227 Br\n0.676398 0.704199 0.305772 Br\n",
"nsites": 18,
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],
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"formula_full": "Th2 In4 Br12",
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"spacegroup": 15
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{
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"created_at": "2022-09-04T14:38:10.320207Z",
"updated_at": "2022-09-04T14:38:10.320232Z",
"structure_string": "Rb4 Co2 I8\n1.0\n0.000000 7.504440 0.054751\n7.955718 0.000000 0.000000\n0.000000 -3.430720 -9.740622\nRb Co I\n4 2 8\ndirect\n0.698807 0.250000 0.036136 Rb\n0.301193 0.750000 0.963864 Rb\n0.195088 0.750000 0.409231 Rb\n0.804912 0.250000 0.590769 Rb\n0.693122 0.750000 0.783868 Co\n0.306878 0.250000 0.216132 Co\n0.139979 0.250000 0.950798 I\n0.860021 0.750000 0.049202 I\n0.085096 0.250000 0.359139 I\n0.914904 0.750000 0.640861 I\n0.529194 -0.004969 0.281827 I\n0.470806 0.495032 0.718173 I\n0.470806 0.004969 0.718173 I\n0.529194 0.504969 0.281827 I\n",
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{
"id": "jvasp-20325",
"created_at": "2022-09-04T14:38:33.306323Z",
"updated_at": "2022-09-04T14:38:33.306364Z",
"structure_string": "Er16 O24\n1.0\n8.580980 0.000000 -3.033835\n-4.290491 7.431347 -3.033835\n-0.000000 -0.000000 9.101505\nEr O\n16 24\ndirect\n0.000000 0.000000 0.000000 Er\n0.250000 0.032703 0.782703 Er\n0.717297 0.750000 0.467298 Er\n0.467297 0.717297 0.750000 Er\n0.782703 0.250000 0.032704 Er\n0.032703 0.782703 0.250000 Er\n0.750000 0.967297 0.217298 Er\n0.750000 0.467297 0.717297 Er\n0.532703 0.282703 0.250000 Er\n0.217297 0.750000 0.967297 Er\n0.967297 0.217297 0.750000 Er\n0.250000 0.532703 0.282703 Er\n0.500000 0.500000 0.000001 Er\n0.500000 -0.000000 0.500000 Er\n0.282703 0.250000 0.532703 Er\n0.000000 0.500000 0.500000 Er\n0.956553 0.728908 0.968296 O\n0.543447 0.511742 0.772356 O\n0.260613 0.988258 0.531705 O\n0.727645 0.239388 0.771092 O\n0.011742 0.468296 0.739388 O\n0.968296 0.956553 0.728909 O\n0.228908 0.272355 0.760612 O\n0.271092 0.031704 0.043447 O\n0.227645 0.456553 0.488258 O\n0.456553 0.488258 0.227645 O\n0.739388 0.011742 0.468296 O\n0.272356 0.760613 0.228909 O\n0.043447 0.271092 0.031704 O\n0.239388 0.771092 0.727645 O\n0.468296 0.739388 0.011743 O\n0.031704 0.043447 0.271092 O\n0.488258 0.227645 0.456553 O\n0.988258 0.531704 0.260613 O\n0.771092 0.727645 0.239388 O\n0.728908 0.968296 0.956553 O\n0.772355 0.543447 0.511743 O\n0.511742 0.772356 0.543448 O\n0.760612 0.228908 0.272356 O\n0.531704 0.260612 0.988258 O\n",
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{
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"created_at": "2022-09-04T14:38:36.355672Z",
"updated_at": "2022-09-04T14:38:36.355687Z",
"structure_string": "Rb12 Co4 O8\n1.0\n6.164626 0.000000 0.000000\n-0.000000 7.670757 0.000000\n0.000000 0.000000 12.274174\nRb Co O\n12 4 8\ndirect\n0.792003 0.750000 0.100089 Rb\n0.320796 0.999112 0.138250 Rb\n0.179204 0.500889 0.638249 Rb\n0.679204 0.499112 0.861750 Rb\n0.179204 0.999112 0.638249 Rb\n0.679204 0.000889 0.861750 Rb\n0.820797 0.000889 0.361750 Rb\n0.320796 0.500889 0.138250 Rb\n0.707998 0.750000 0.600088 Rb\n0.207998 0.250000 0.899911 Rb\n0.292003 0.250000 0.399911 Rb\n0.820797 0.499112 0.361750 Rb\n0.193601 0.750000 0.881611 Co\n0.693601 0.250000 0.618388 Co\n0.806400 0.250000 0.118388 Co\n0.306400 0.750000 0.381612 Co\n0.516618 0.750000 0.285425 O\n0.587448 0.250000 0.027523 O\n0.087448 0.750000 0.472477 O\n0.412552 0.750000 0.972477 O\n0.912553 0.250000 0.527523 O\n0.016617 0.250000 0.214575 O\n0.483383 0.250000 0.714575 O\n0.983383 0.750000 0.785425 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Rb",
"Co",
"O"
],
"chemical_system": "Co-O-Rb",
"density": 3.974851394524926,
"density_atomic": 0.04134985656647556,
"volume": 580.413137864619,
"volume_molar": 14.563873396558423,
"formula_full": "Rb12 Co4 O8",
"formula_reduced": "Rb3CoO2",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.7815529833333332,
"spacegroup": 62
}
]
}