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{
"id": "jvasp-98774",
"created_at": "2022-09-04T14:35:43.185748Z",
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"structure_string": "K4 Ge8 B4 O24\n1.0\n4.817989 0.000000 0.000000\n0.000000 10.213340 0.000000\n0.000000 0.000000 10.776405\nK Ge B O\n4 8 4 24\ndirect\n0.310891 0.529644 0.185704 K\n0.189109 0.470356 0.685704 K\n0.689109 0.029644 0.314297 K\n0.810891 0.970356 0.814297 K\n0.729581 0.300467 0.919049 Ge\n0.229581 0.199533 0.080952 Ge\n0.770419 0.699533 0.419049 Ge\n0.801642 0.614547 0.933468 Ge\n0.270419 0.800467 0.580952 Ge\n0.698358 0.385453 0.433467 Ge\n0.301642 0.885453 0.066533 Ge\n0.198358 0.114547 0.566533 Ge\n0.807255 0.765968 0.158010 B\n0.692745 0.234032 0.658010 B\n0.307255 0.734032 0.841991 B\n0.192745 0.265968 0.341990 B\n0.586179 0.550596 0.405242 O\n0.413821 0.050596 0.094758 O\n0.861370 0.638978 0.093929 O\n0.913821 0.449404 0.905242 O\n0.972198 0.177275 0.964615 O\n0.495943 0.289953 0.331231 O\n0.138630 0.138978 0.406071 O\n0.059797 0.378052 0.405301 O\n0.440203 0.621948 0.905302 O\n0.086179 0.949404 0.594759 O\n0.504058 0.789953 0.168769 O\n0.004057 0.710047 0.831232 O\n0.559797 0.121948 0.594699 O\n0.431513 0.744929 0.715956 O\n0.931513 0.755071 0.284044 O\n0.995943 0.210047 0.668769 O\n0.638630 0.361022 0.593930 O\n0.940203 0.878052 0.094699 O\n0.568487 0.244929 0.784044 O\n0.361370 0.861022 0.906071 O\n0.527802 0.822725 0.464615 O\n0.068487 0.255071 0.215956 O\n0.027802 0.677275 0.535386 O\n0.472198 0.322725 0.035386 O\n",
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{
"id": "jvasp-96092",
"created_at": "2022-09-04T14:35:42.824289Z",
"updated_at": "2022-09-04T14:35:42.824320Z",
"structure_string": "Zn20 S20\n1.0\n3.840973 0.000000 -0.000000\n-1.920487 3.326381 0.000000\n0.000000 -0.000000 62.803735\nZn S\n20 20\ndirect\n0.333332 0.666667 0.050048 Zn\n0.000000 0.000000 0.750090 Zn\n0.333332 0.666667 0.199974 Zn\n0.333332 0.666667 0.849993 Zn\n0.000000 0.000000 0.149998 Zn\n0.000000 0.000000 0.899950 Zn\n0.333332 0.666667 0.400032 Zn\n0.000000 0.000000 0.449992 Zn\n0.000000 0.000000 0.000090 Zn\n0.666666 0.333333 0.600053 Zn\n0.666666 0.333333 0.249946 Zn\n0.000000 0.000000 0.649982 Zn\n0.666666 0.333333 0.100025 Zn\n0.666666 0.333333 0.950001 Zn\n0.666666 0.333333 0.499947 Zn\n0.666666 0.333333 0.350086 Zn\n0.000000 0.000000 0.300001 Zn\n0.333332 0.666667 0.700018 Zn\n0.666666 0.333333 0.800034 Zn\n0.333332 0.666667 0.549985 Zn\n0.333332 0.666667 0.237443 S\n0.000000 0.000000 0.487453 S\n0.666666 0.333333 0.987547 S\n0.000000 0.000000 0.687436 S\n0.666666 0.333333 0.637497 S\n0.666666 0.333333 0.137492 S\n0.333332 0.666667 0.737556 S\n0.666666 0.333333 0.537403 S\n0.666666 0.333333 0.387536 S\n0.333332 0.666667 0.587523 S\n0.000000 0.000000 0.037544 S\n0.333332 0.666667 0.087517 S\n0.666666 0.333333 0.287409 S\n0.333332 0.666667 0.887455 S\n0.000000 0.000000 0.937410 S\n0.666666 0.333333 0.837495 S\n0.000000 0.000000 0.337546 S\n0.333332 0.666667 0.437494 S\n0.000000 0.000000 0.787538 S\n0.000000 0.000000 0.187466 S\n",
"nsites": 40,
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"elements": [
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"S"
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"density_atomic": 0.04984955356115634,
"volume": 802.414407802615,
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"formula_full": "Zn20 S20",
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"spacegroup": 156
},
{
"id": "jvasp-60642",
"created_at": "2022-09-04T14:37:02.233687Z",
"updated_at": "2022-09-04T14:37:02.233706Z",
"structure_string": "Nb12 Cl28\n1.0\n9.185334 0.009282 -0.000000\n-0.874913 9.143576 -0.000000\n0.000000 0.000000 11.068346\nNb Cl\n12 28\ndirect\n0.173805 0.954778 0.112270 Nb\n0.138407 0.138407 0.900654 Nb\n0.638407 0.638407 0.599346 Nb\n0.861593 0.861594 0.099346 Nb\n0.954777 0.173804 0.112270 Nb\n0.361593 0.361593 0.400654 Nb\n0.673804 0.454778 0.387731 Nb\n0.826195 0.045222 0.887731 Nb\n0.045223 0.826196 0.887731 Nb\n0.454778 0.673805 0.387731 Nb\n0.545222 0.326195 0.612270 Nb\n0.326196 0.545222 0.612270 Nb\n0.533178 0.283218 0.249335 Cl\n0.283219 0.533178 0.249335 Cl\n0.216782 0.966823 0.749336 Cl\n0.033178 0.783219 0.250665 Cl\n0.466822 0.716782 0.750665 Cl\n0.716781 0.466822 0.750665 Cl\n0.783218 0.033178 0.250665 Cl\n0.966822 0.216781 0.749336 Cl\n0.898578 0.398579 0.250000 Cl\n0.349347 0.349347 0.769833 Cl\n0.601421 0.101421 0.750000 Cl\n0.101421 0.601422 0.750000 Cl\n0.398579 0.898579 0.250000 Cl\n0.116780 0.367842 0.010781 Cl\n0.383220 0.132158 0.510781 Cl\n0.867842 0.616780 0.489219 Cl\n0.632158 0.883221 0.989220 Cl\n0.650653 0.650653 0.230168 Cl\n0.883220 0.632158 0.989220 Cl\n0.132158 0.383221 0.510781 Cl\n0.367842 0.116780 0.010781 Cl\n0.254328 0.745672 0.000000 Cl\n0.245672 0.754328 0.500000 Cl\n0.745672 0.254328 0.000000 Cl\n0.754328 0.245672 0.500000 Cl\n0.150653 0.150653 0.269833 Cl\n0.616780 0.867843 0.489219 Cl\n0.849347 0.849347 0.730168 Cl\n",
"nsites": 40,
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"elements": [
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"density_atomic": 0.04302533310107593,
"volume": 929.6848418588937,
"volume_molar": 13.996732450281494,
"formula_full": "Nb12 Cl28",
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"spacegroup": 64
},
{
"id": "jvasp-27801",
"created_at": "2022-09-04T14:37:08.093913Z",
"updated_at": "2022-09-04T14:37:08.093930Z",
"structure_string": "Ta12 Br28\n1.0\n9.721871 0.014116 0.000000\n-0.617668 9.702240 0.000000\n0.000000 0.000000 11.636650\nTa Br\n12 28\ndirect\n0.546616 0.337314 0.107857 Ta\n0.374091 0.374092 0.911043 Ta\n0.874091 0.874092 0.588957 Ta\n0.625908 0.625909 0.088957 Ta\n0.337314 0.546616 0.107857 Ta\n0.125908 0.125909 0.411043 Ta\n0.046616 0.837314 0.392143 Ta\n0.453384 0.662686 0.892143 Ta\n0.662686 0.453384 0.892143 Ta\n0.837314 0.046617 0.392143 Ta\n0.162686 0.953384 0.607857 Ta\n0.953384 0.162686 0.607857 Ta\n0.719784 0.470118 0.247767 Br\n0.470118 0.719784 0.247767 Br\n0.029882 0.780216 0.747767 Br\n0.219784 0.970118 0.252233 Br\n0.280216 0.529882 0.752233 Br\n0.529882 0.280216 0.752233 Br\n0.970118 0.219785 0.252233 Br\n0.780216 0.029882 0.747767 Br\n0.106763 0.606763 0.250000 Br\n0.743789 0.256211 0.500000 Br\n0.393236 0.893237 0.750000 Br\n0.893236 0.393237 0.750000 Br\n0.606763 0.106764 0.250000 Br\n0.137975 0.388728 0.013503 Br\n0.362025 0.111273 0.513503 Br\n0.888727 0.637975 0.486497 Br\n0.611272 0.862025 0.986497 Br\n0.243789 0.756211 0.000000 Br\n0.862025 0.611273 0.986497 Br\n0.111272 0.362025 0.513503 Br\n0.388728 0.137975 0.013503 Br\n0.358903 0.358903 0.270393 Br\n0.141097 0.141097 0.770393 Br\n0.858903 0.858904 0.229607 Br\n0.641097 0.641097 0.729607 Br\n0.756210 0.243790 0.000000 Br\n0.637975 0.888728 0.486497 Br\n0.256210 0.743790 0.500000 Br\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Ta",
"Br"
],
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"density": 6.6691170268747495,
"density_atomic": 0.0364392985965704,
"volume": 1097.715969861306,
"volume_molar": 16.526500212511753,
"formula_full": "Ta12 Br28",
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"spacegroup": 64
},
{
"id": "jvasp-29452",
"created_at": "2022-09-04T14:37:02.879129Z",
"updated_at": "2022-09-04T14:37:02.879153Z",
"structure_string": "Cu4 S16 Br4 N16\n1.0\n6.921146 -0.019023 0.000000\n-2.490589 8.800026 0.000000\n0.000000 0.000000 11.751153\nCu S Br N\n4 16 4 16\ndirect\n0.136738 0.421791 0.168116 Cu\n0.863263 0.578209 0.831884 Cu\n0.363262 0.578209 0.668116 Cu\n0.636738 0.421792 0.331884 Cu\n0.974790 0.698051 0.082212 S\n0.889094 0.767120 0.386516 S\n0.304306 0.004570 0.620825 S\n0.260650 0.144311 0.416448 S\n0.195694 0.995431 0.120825 S\n0.025211 0.301950 0.917788 S\n0.474789 0.698051 0.417788 S\n0.804306 0.004570 0.879174 S\n0.610907 0.232881 0.886516 S\n0.695695 0.995431 0.379175 S\n0.110907 0.232881 0.613483 S\n0.525211 0.301950 0.582212 S\n0.739351 0.855690 0.583551 S\n0.389093 0.767120 0.113483 S\n0.760651 0.144311 0.083551 S\n0.239350 0.855690 0.916448 S\n0.975688 0.389541 0.352966 Br\n0.475688 0.389541 0.147034 Br\n0.024313 0.610460 0.647034 Br\n0.524313 0.610460 0.852966 Br\n0.367421 0.922432 0.171553 N\n0.132580 0.077568 0.671553 N\n0.230537 0.008163 0.983734 N\n0.025491 0.727914 0.945181 N\n0.166265 0.642867 0.130624 N\n0.974510 0.272087 0.054819 N\n0.666266 0.642867 0.369376 N\n0.269464 0.991838 0.483734 N\n0.867421 0.922433 0.328446 N\n0.333735 0.357133 0.630624 N\n0.730537 0.008163 0.516266 N\n0.525491 0.727914 0.554819 N\n0.769464 0.991838 0.016266 N\n0.474509 0.272087 0.445181 N\n0.833735 0.357134 0.869376 N\n0.632580 0.077568 0.828446 N\n",
"nsites": 40,
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"elements": [
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"N"
],
"chemical_system": "Br-Cu-N-S",
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"density_atomic": 0.05593137680705007,
"volume": 715.1620840300512,
"volume_molar": 10.767016840609791,
"formula_full": "Cu4 S16 Br4 N16",
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"spacegroup": 14
},
{
"id": "jvasp-20920",
"created_at": "2022-09-04T14:37:57.576345Z",
"updated_at": "2022-09-04T14:37:57.576364Z",
"structure_string": "Nd6 Sb10 O24\n1.0\n9.046065 0.000000 -3.198268\n-4.523033 7.834123 -3.198268\n0.000000 0.000000 9.594802\nNd Sb O\n6 10 24\ndirect\n0.500000 0.250000 0.750000 Nd\n0.500000 0.750000 0.250000 Nd\n0.250000 0.750000 0.500000 Nd\n0.750000 0.500000 0.250000 Nd\n0.250000 0.500000 0.750000 Nd\n0.750000 0.250000 0.500000 Nd\n0.278131 0.278131 -0.000000 Sb\n0.721870 0.721869 -0.000000 Sb\n0.000000 0.721869 0.721869 Sb\n0.000000 0.278131 0.278131 Sb\n0.721869 -0.000000 0.721869 Sb\n0.489888 0.489887 0.489887 Sb\n0.510113 -0.000000 -0.000000 Sb\n0.000000 0.510113 -0.000000 Sb\n-0.000000 -0.000000 0.510113 Sb\n0.278131 -0.000000 0.278131 Sb\n0.511422 0.709799 -0.000000 O\n0.709800 0.511421 -0.000000 O\n0.000000 0.709799 0.511421 O\n0.000000 0.511421 0.709799 O\n0.275813 0.802385 0.802385 O\n0.511422 -0.000000 0.709799 O\n0.526574 0.526573 0.724187 O\n0.526574 0.724187 0.526573 O\n0.197615 -0.000000 0.473426 O\n0.197615 0.473426 -0.000000 O\n0.000000 0.197614 0.473426 O\n0.000000 0.473426 0.197614 O\n0.473427 0.197614 -0.000000 O\n0.290201 0.801620 0.290201 O\n0.802386 0.802385 0.275813 O\n0.473427 -0.000000 0.197614 O\n0.724187 0.526573 0.526573 O\n0.801621 0.290201 0.290201 O\n0.488579 0.488579 0.198380 O\n0.488579 0.198380 0.488579 O\n0.709800 -0.000000 0.511421 O\n0.198380 0.488579 0.488578 O\n0.802386 0.275813 0.802385 O\n0.290201 0.290201 0.801620 O\n",
"nsites": 40,
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"elements": [
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"density": 6.024746237471504,
"density_atomic": 0.058826618447764274,
"volume": 679.9642926189686,
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"formula_full": "Nd6 Sb10 O24",
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"spacegroup": 217
},
{
"id": "jvasp-29304",
"created_at": "2022-09-04T14:38:07.589878Z",
"updated_at": "2022-09-04T14:38:07.589908Z",
"structure_string": "Nb12 Si4 Te24\n1.0\n6.442061 -0.000000 0.000000\n0.000000 11.661681 0.000000\n0.000000 0.000000 14.238720\nNb Si Te\n12 4 24\ndirect\n0.168792 0.835104 0.250000 Nb\n0.668792 0.664895 0.250000 Nb\n0.331208 0.335105 0.750000 Nb\n0.831208 0.164895 0.750000 Nb\n0.695932 0.967882 0.250000 Nb\n0.195932 0.532118 0.250000 Nb\n0.804068 0.467882 0.750000 Nb\n0.304068 0.032118 0.750000 Nb\n0.969140 0.312052 0.250000 Nb\n0.469140 0.187948 0.250000 Nb\n0.530860 0.812052 0.750000 Nb\n0.030860 0.687948 0.750000 Nb\n0.924500 0.925212 0.750000 Si\n0.424500 0.574788 0.750000 Si\n0.575500 0.425212 0.250000 Si\n0.075500 0.074788 0.250000 Si\n0.144791 0.497694 0.879038 Te\n0.644791 0.002306 0.620962 Te\n0.644791 0.002306 0.879038 Te\n0.144791 0.497694 0.620962 Te\n0.855208 0.502306 0.120962 Te\n0.355208 0.997694 0.379038 Te\n0.796420 0.156318 0.117334 Te\n0.296421 0.343682 0.382666 Te\n0.703579 0.656318 0.882666 Te\n0.203579 0.843682 0.617334 Te\n0.203579 0.843682 0.882666 Te\n0.151087 0.182081 0.884137 Te\n0.296421 0.343682 0.117334 Te\n0.796420 0.156318 0.382666 Te\n0.848913 0.817919 0.115863 Te\n0.348913 0.682081 0.384137 Te\n0.651087 0.317919 0.884137 Te\n0.151087 0.182081 0.615863 Te\n0.855208 0.502306 0.379038 Te\n0.651087 0.317919 0.615863 Te\n0.348913 0.682081 0.115863 Te\n0.848913 0.817919 0.384137 Te\n0.703579 0.656318 0.617334 Te\n0.355208 0.997694 0.120962 Te\n",
"nsites": 40,
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],
"chemical_system": "Nb-Si-Te",
"density": 6.659027879639097,
"density_atomic": 0.037394097091755625,
"volume": 1069.6875472577972,
"volume_molar": 16.104522447014016,
"formula_full": "Nb12 Si4 Te24",
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"spacegroup": 62
},
{
"id": "jvasp-29301",
"created_at": "2022-09-04T14:38:00.632785Z",
"updated_at": "2022-09-04T14:38:00.632801Z",
"structure_string": "Mo4 As8 O28\n1.0\n4.580831 0.000000 0.000000\n0.000000 7.623657 -1.274126\n0.000000 -0.082572 16.421834\nMo As O\n4 8 28\ndirect\n0.000757 0.164795 0.098239 Mo\n0.499242 0.664795 0.598239 Mo\n0.500757 0.335206 0.401761 Mo\n0.999241 0.835207 0.901761 Mo\n0.959537 0.677829 0.441668 As\n0.952125 0.108225 0.714674 As\n0.047874 0.891775 0.285325 As\n0.452124 0.391775 0.785325 As\n0.040464 0.322172 0.558331 As\n0.540464 0.177828 0.941668 As\n0.459536 0.822173 0.058333 As\n0.547873 0.608225 0.214675 As\n0.741443 0.427881 0.524268 O\n0.241443 0.072119 0.975732 O\n0.258557 0.572119 0.475733 O\n0.758557 0.927881 0.024267 O\n0.270641 0.838820 0.623232 O\n0.770642 0.661181 0.876767 O\n0.729357 0.161180 0.376768 O\n0.229359 0.338820 0.123232 O\n0.327635 0.174280 0.732285 O\n0.096043 0.840822 0.393837 O\n0.827635 0.325720 0.767714 O\n0.672364 0.825720 0.267714 O\n0.172366 0.674280 0.232285 O\n0.718655 0.669720 0.681874 O\n0.218655 0.830281 0.818125 O\n0.281345 0.330280 0.318125 O\n0.781344 0.169720 0.181875 O\n0.403957 0.340822 0.893838 O\n0.249960 0.221737 0.476718 O\n0.750038 0.778264 0.523281 O\n0.250040 0.721737 0.976718 O\n0.249237 0.966981 0.126152 O\n0.749237 0.533020 0.373847 O\n0.750761 0.033020 0.873847 O\n0.250763 0.466981 0.626152 O\n0.596043 0.659179 0.106163 O\n0.749961 0.278264 0.023281 O\n0.903958 0.159179 0.606162 O\n",
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"density": 4.147245756894151,
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"volume": 573.0125886284626,
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"formula_full": "Mo4 As8 O28",
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"spacegroup": 14
},
{
"id": "jvasp-30139",
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