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{
"id": "jvasp-59825",
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"structure_string": "Mg4 V4 P8 O28\n1.0\n0.000000 7.052286 -0.006834\n8.465844 0.000000 0.000000\n0.000000 -3.612573 -8.333942\nMg V P O\n4 4 8 28\ndirect\n0.696067 0.942614 0.817366 Mg\n0.303934 0.442614 0.682633 Mg\n0.696067 0.557385 0.317366 Mg\n0.303934 0.057385 0.182633 Mg\n0.235365 0.074409 0.607479 V\n0.764636 0.925591 0.392520 V\n0.764636 0.574409 0.892520 V\n0.235365 0.425591 0.107479 V\n0.938322 0.268651 0.755170 P\n0.469981 0.721814 0.533292 P\n0.938322 0.231349 0.255170 P\n0.469981 0.778186 0.033292 P\n0.061679 0.768650 0.744829 P\n0.530020 0.221814 0.966707 P\n0.061679 0.731349 0.244829 P\n0.530019 0.278186 0.466707 P\n0.880753 0.112040 0.804361 O\n0.119121 0.237021 0.200906 O\n0.516611 0.910242 0.158319 O\n0.377175 0.224748 0.049004 O\n0.622826 0.775251 0.950995 O\n0.483389 0.410242 0.341680 O\n0.516611 0.589757 0.658319 O\n0.880753 0.387960 0.304361 O\n0.880879 0.737020 0.299093 O\n0.546794 0.115250 0.398859 O\n0.026611 0.599282 0.120758 O\n0.453207 0.884750 0.601140 O\n0.749788 0.331992 0.596233 O\n0.973389 0.099283 0.379241 O\n0.880879 0.762979 0.799093 O\n0.973389 0.400717 0.879241 O\n0.026611 0.900717 0.620758 O\n0.377175 0.275252 0.549004 O\n0.483390 0.089758 0.841680 O\n0.453207 0.615250 0.101140 O\n0.622826 0.724748 0.450996 O\n0.250213 0.831992 0.903766 O\n0.546794 0.384750 0.898859 O\n0.119248 0.887960 0.195639 O\n0.119248 0.612040 0.695639 O\n0.749788 0.168007 0.096233 O\n0.119122 0.262979 0.700906 O\n0.250213 0.668007 0.403766 O\n",
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{
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{
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"structure_string": "As2 C2 S6 N4 F22\n1.0\n5.673704 -0.132580 -0.519699\n-1.878526 7.079632 -0.897658\n0.353097 -0.362402 12.491954\nAs C S N F\n2 2 6 4 22\ndirect\n0.514396 0.776121 0.817783 As\n0.485603 0.223879 0.182216 As\n0.045868 0.744981 0.271492 C\n0.954132 0.255019 0.728507 C\n0.180876 0.747369 0.409718 S\n0.819124 0.252631 0.590281 S\n0.834086 0.832129 0.121305 S\n0.917180 0.417730 0.839273 S\n0.165913 0.167871 0.878695 S\n0.082820 0.582270 0.160726 S\n0.922379 0.861665 0.250725 N\n0.060059 0.339688 0.927707 N\n0.077620 0.138335 0.749274 N\n0.939940 0.660312 0.072292 N\n0.701359 0.257028 0.472635 F\n0.187819 0.966065 0.447668 F\n0.652009 0.781995 0.696759 F\n0.534254 0.477120 0.200426 F\n0.452281 0.814422 0.370529 F\n0.616497 0.230868 0.056892 F\n0.298641 0.742972 0.527365 F\n0.820505 0.473493 0.628400 F\n0.547718 0.185578 0.629470 F\n0.777966 0.255026 0.249958 F\n0.222033 0.744974 0.750041 F\n0.347991 0.218004 0.303240 F\n0.432028 0.970558 0.161644 F\n0.806679 0.811159 0.892190 F\n0.909646 0.678019 0.446734 F\n0.179494 0.526507 0.371600 F\n0.465745 0.522880 0.799574 F\n0.567971 0.029442 0.838355 F\n0.383503 0.769132 0.943108 F\n0.193320 0.188840 0.107809 F\n0.812180 0.033935 0.552331 F\n0.090353 0.321981 0.553265 F\n",
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"created_at": "2022-09-04T14:38:40.202107Z",
"updated_at": "2022-09-04T14:38:40.202135Z",
"structure_string": "Ti4 Cr4 Ag4 S16\n1.0\n3.455736 -0.000000 0.000000\n0.000000 11.201095 0.000000\n0.000000 -0.000000 12.860619\nTi Cr Ag S\n4 4 4 16\ndirect\n-0.000000 0.800454 0.115571 Ti\n0.500001 0.199546 0.615571 Ti\n-0.000000 0.822768 0.588812 Ti\n0.500001 0.177232 0.088812 Ti\n0.500001 0.691685 0.888725 Cr\n-0.000000 0.308315 0.388725 Cr\n0.500001 0.663112 0.409293 Cr\n-0.000000 0.336887 0.909293 Cr\n0.500001 0.005082 0.818312 Ag\n-0.000000 0.498645 0.187008 Ag\n0.000000 -0.005082 0.318312 Ag\n0.500001 0.501354 0.687008 Ag\n0.500001 0.950965 0.146080 S\n-0.000000 0.548131 0.848706 S\n-0.000000 0.130308 0.962210 S\n0.500001 0.377466 0.032353 S\n0.500001 0.869691 0.462210 S\n-0.000000 0.622533 0.532353 S\n0.500001 0.164856 0.428742 S\n0.500001 0.784895 0.714826 S\n-0.000000 0.835144 0.928742 S\n0.500001 0.656138 0.069157 S\n-0.000000 0.215104 0.214826 S\n0.500001 0.285275 0.790205 S\n0.500001 0.451869 0.348706 S\n-0.000000 0.714724 0.290205 S\n-0.000000 0.343861 0.569157 S\n-0.000000 0.049035 0.646080 S\n",
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{
"id": "jvasp-99362",
"created_at": "2022-09-04T14:36:14.401498Z",
"updated_at": "2022-09-04T14:36:14.401524Z",
"structure_string": "Li4 Al4 Si4 H8 O20\n1.0\n4.762480 0.000000 0.000000\n0.000000 8.995440 0.000000\n0.000000 0.000000 11.620890\nLi Al Si H O\n4 4 4 8 20\ndirect\n0.388466 0.585308 0.188267 Li\n0.388466 0.914692 0.688267 Li\n0.888466 0.085308 0.311733 Li\n0.888466 0.414692 0.811733 Li\n0.363488 0.043547 0.142297 Al\n0.863488 0.956453 0.857703 Al\n0.363488 0.456453 0.642297 Al\n0.863488 0.543547 0.357703 Al\n0.772732 0.879505 0.114177 Si\n0.272732 0.379505 0.385822 Si\n0.272732 0.120495 0.885822 Si\n0.772732 0.620495 0.614177 Si\n0.873581 0.646888 0.949919 H\n0.373581 0.353112 0.050081 H\n0.683633 0.510704 0.986986 H\n0.183633 0.010704 0.513014 H\n0.683633 0.989296 0.486986 H\n0.183633 0.489296 0.013014 H\n0.873581 0.853112 0.449919 H\n0.373581 0.146888 0.550081 H\n0.029121 0.526924 0.676023 O\n0.029121 0.973076 0.176023 O\n0.218909 0.221363 0.309226 O\n0.718909 0.721363 0.190774 O\n0.985725 0.866678 0.728884 O\n0.864863 0.535931 0.947734 O\n0.860381 0.837213 0.979977 O\n0.860381 0.662787 0.479977 O\n0.360381 0.337213 0.520023 O\n0.360381 0.162787 0.020023 O\n0.218909 0.278637 0.809226 O\n0.485725 0.133322 0.271116 O\n0.718909 0.778637 0.690774 O\n0.485725 0.366678 0.771116 O\n0.864863 0.964069 0.447734 O\n0.529121 0.473076 0.323977 O\n0.985725 0.633322 0.228884 O\n0.529121 0.026924 0.823977 O\n0.364863 0.035931 0.552266 O\n0.364863 0.464069 0.052266 O\n",
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{
"id": "jvasp-122101",
"created_at": "2022-09-04T14:38:55.419539Z",
"updated_at": "2022-09-04T14:38:55.419574Z",
"structure_string": "Rb12 Cd2 O8\n1.0\n9.118121 0.000000 0.000000\n-4.559061 7.896524 0.000000\n-0.000000 -0.000000 6.915325\nRb Cd O\n12 2 8\ndirect\n0.537329 0.462671 0.113761 Rb\n0.283729 0.141864 0.783155 Rb\n0.716271 0.858135 0.283154 Rb\n0.858135 0.141864 0.783155 Rb\n0.141864 0.283729 0.283154 Rb\n0.141864 0.858135 0.283154 Rb\n0.858135 0.716271 0.783155 Rb\n0.462671 0.925343 0.613761 Rb\n0.925343 0.462671 0.113761 Rb\n0.462671 0.537328 0.613761 Rb\n0.537329 0.074656 0.113761 Rb\n0.074656 0.537328 0.613761 Rb\n0.333333 0.666666 0.007408 Cd\n0.666667 0.333333 0.507408 Cd\n0.195431 0.390863 0.898353 O\n0.333333 0.666666 0.330794 O\n0.666667 0.333333 0.830794 O\n0.804569 0.195431 0.398353 O\n0.804569 0.609137 0.398353 O\n0.195431 0.804569 0.898353 O\n0.390863 0.195431 0.398353 O\n0.609137 0.804569 0.898353 O\n",
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{
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"structure_string": "Cu1 Sb2 Xe4 F20\n1.0\n7.404061 -0.000000 3.908302\n3.702031 7.714795 1.954151\n0.100649 -0.000000 8.776770\nCu Sb Xe F\n1 2 4 20\ndirect\n0.500000 0.000000 -0.000000 Cu\n0.750000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.906434 0.880309 0.573349 Xe\n0.213257 0.426651 0.880308 Xe\n0.360092 0.119692 0.426651 Xe\n0.520216 0.573350 0.119692 Xe\n0.883003 0.469069 0.253096 F\n0.304989 0.148138 0.200331 F\n0.151293 0.897544 0.367622 F\n0.161024 0.894884 0.774700 F\n0.494680 0.200331 0.851862 F\n0.768167 0.000000 -0.000000 F\n0.546873 0.799670 0.148138 F\n0.519337 0.500000 0.500000 F\n0.944093 0.225300 0.894883 F\n0.416459 0.102457 0.632378 F\n0.481085 0.367622 0.102457 F\n0.830607 0.105117 0.225300 F\n0.863901 0.253097 0.530931 F\n0.064276 0.774700 0.105116 F\n0.647929 0.746904 0.469068 F\n0.951163 0.632379 0.897543 F\n0.605167 0.530932 0.746903 F\n0.653458 0.851862 0.799669 F\n0.980662 0.500000 0.500000 F\n0.231833 0.000000 -0.000000 F\n",
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"structure_string": "S8 O20 F8\n1.0\n7.428912 -0.000000 -0.000000\n-0.000000 7.428912 0.000000\n0.000000 -0.000000 9.029232\nS O F\n8 20 8\ndirect\n0.677445 0.079956 0.137417 S\n0.920044 0.677445 0.862583 S\n0.177445 0.420044 0.362583 S\n0.822555 0.579956 0.362583 S\n0.322555 0.920044 0.137417 S\n0.420044 0.822555 0.637416 S\n0.579956 0.177445 0.637416 S\n0.079956 0.322555 0.862583 S\n0.615239 0.301538 0.752435 O\n0.976190 0.288095 0.991082 O\n0.788095 0.476191 0.491082 O\n0.211905 0.523809 0.491082 O\n0.023809 0.711904 0.991082 O\n0.523809 0.788095 0.508918 O\n0.711904 0.976190 0.008918 O\n0.384760 0.698462 0.752435 O\n0.198462 0.884760 0.252435 O\n0.698462 0.615239 0.247565 O\n0.301538 0.384760 0.247565 O\n0.884760 0.801538 0.747565 O\n0.115239 0.198462 0.747565 O\n0.476191 0.211905 0.508918 O\n0.288095 0.023809 0.008918 O\n0.801538 0.115239 0.252435 O\n0.500000 0.000000 0.224335 O\n0.000000 0.500000 0.775664 O\n0.000000 0.500000 0.275664 O\n0.500000 0.000000 0.724335 O\n0.095161 0.235703 0.414578 F\n0.264297 0.404839 0.914578 F\n0.404839 0.735703 0.085421 F\n0.235703 0.904839 0.585421 F\n0.764297 0.095161 0.585421 F\n0.595160 0.264297 0.085421 F\n0.735703 0.595160 0.914578 F\n0.904839 0.764297 0.414578 F\n",
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{
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"created_at": "2022-09-04T14:37:07.206239Z",
"updated_at": "2022-09-04T14:37:07.206273Z",
"structure_string": "Zr6 Br12\n1.0\n8.071814 -0.009653 -2.518003\n-3.420562 7.311226 -2.518005\n-0.006150 -0.009652 8.455441\nZr Br\n6 12\ndirect\n0.293785 0.033286 0.099404 Zr\n0.033286 0.099404 0.293785 Zr\n0.706215 0.966715 0.900597 Zr\n0.900596 0.706216 0.966715 Zr\n0.966714 0.900597 0.706216 Zr\n0.099404 0.293785 0.033286 Zr\n0.078695 0.230001 0.686495 Br\n0.230001 0.686496 0.078695 Br\n0.686495 0.078695 0.230001 Br\n0.620254 0.849908 0.542349 Br\n0.313505 0.921306 0.770000 Br\n0.457652 0.379746 0.150093 Br\n0.150093 0.457652 0.379746 Br\n0.379746 0.150093 0.457652 Br\n0.542348 0.620255 0.849908 Br\n0.849908 0.542349 0.620255 Br\n0.769999 0.313506 0.921306 Br\n0.921305 0.770000 0.313506 Br\n",
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"structure_string": "Bi2 Te4 Br8\n1.0\n7.208713 0.082879 0.034146\n-0.551777 7.610953 -0.147826\n-1.949771 -0.594004 9.077099\nBi Te Br\n2 4 8\ndirect\n0.285959 0.095663 0.615130 Bi\n0.714040 0.904337 0.384870 Bi\n0.890283 0.552075 0.802106 Te\n0.109717 0.447926 0.197894 Te\n0.762838 0.364973 0.006339 Te\n0.237161 0.635027 0.993661 Te\n0.554526 0.554564 0.319726 Br\n0.445474 0.445437 0.680274 Br\n0.788599 0.917977 0.110436 Br\n0.211400 0.082023 0.889564 Br\n0.639324 0.948061 0.701843 Br\n0.360675 0.051939 0.298157 Br\n0.068241 0.745874 0.531372 Br\n0.931759 0.254126 0.468628 Br\n",
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"created_at": "2022-09-04T14:38:01.174780Z",
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"structure_string": "Sn2 H20 Cl8 O10\n1.0\n6.197766 4.856061 -0.066146\n-6.197766 4.856061 0.066146\n-2.179236 0.000000 8.304115\nSn H Cl O\n2 20 8 10\ndirect\n0.743245 0.743246 0.750000 Sn\n0.256754 0.256754 0.250000 Sn\n0.869167 0.428659 0.249611 H\n0.571341 0.130833 0.749611 H\n0.614441 0.382848 0.335928 H\n0.531871 0.306162 0.513986 H\n0.398088 0.210041 0.721507 H\n0.617152 0.385559 0.835929 H\n0.908101 0.843184 0.342078 H\n0.843184 0.908101 0.157922 H\n0.693838 0.468129 0.013985 H\n0.789959 0.601912 0.221507 H\n0.156816 0.091899 0.842078 H\n0.091899 0.156817 0.657922 H\n0.382848 0.614441 0.164072 H\n0.601912 0.789959 0.278493 H\n0.468129 0.693838 0.486015 H\n0.385559 0.617152 0.664072 H\n0.210040 0.398088 0.778493 H\n0.428659 0.869167 0.250390 H\n0.130833 0.571341 0.750390 H\n0.306162 0.531871 0.986015 H\n0.978110 0.209387 0.061675 Cl\n0.790612 0.021890 0.561675 Cl\n0.413671 0.132296 0.098123 Cl\n0.867704 0.586329 0.598123 Cl\n0.132296 0.413671 0.401878 Cl\n0.209387 0.978110 0.438325 Cl\n0.021890 0.790613 0.938326 Cl\n0.586329 0.867704 0.901878 Cl\n0.527107 0.242117 0.710134 O\n0.242117 0.527107 0.789867 O\n0.472893 0.757883 0.289867 O\n0.492646 0.654375 0.607268 O\n0.185437 0.185438 0.750000 O\n0.345625 0.507354 0.107268 O\n0.654374 0.492646 0.892733 O\n0.814562 0.814562 0.250000 O\n0.507354 0.345625 0.392733 O\n0.757883 0.472893 0.210133 O\n",
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"elements": [
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],
"chemical_system": "Cl-H-O-Sn",
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"density_atomic": 0.08024821903767342,
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"volume_molar": 7.504391788648716,
"formula_full": "Sn2 H20 Cl8 O10",
"formula_reduced": "SnH10Cl4O5",
"formula_anonymous": "AB4C5D10",
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"spacegroup": 15
},
{
"id": "jvasp-119238",
"created_at": "2022-09-04T14:38:27.942492Z",
"updated_at": "2022-09-04T14:38:27.942505Z",
"structure_string": "Nb2 Cr6 Ag4 S16\n1.0\n11.201388 -0.000000 0.000000\n0.000000 3.464711 0.000000\n-0.000000 0.000000 12.845370\nNb Cr Ag S\n2 6 4 16\ndirect\n0.046595 0.250000 0.119380 Nb\n0.453405 0.750000 0.619380 Nb\n0.943967 0.750000 0.881199 Cr\n0.556034 0.250000 0.381199 Cr\n0.083195 0.250000 0.593354 Cr\n0.907159 0.750000 0.411760 Cr\n0.416806 0.750000 0.093354 Cr\n0.592841 0.250000 0.911761 Cr\n0.726606 0.250000 0.182154 Ag\n0.261125 0.750000 0.828291 Ag\n0.773395 0.750000 0.682154 Ag\n0.238875 0.250000 0.328291 Ag\n0.799638 0.250000 0.845294 S\n0.202479 0.750000 0.142992 S\n0.616294 0.750000 0.035826 S\n0.388146 0.250000 0.965226 S\n0.883706 0.250000 0.535826 S\n0.111854 0.750000 0.465226 S\n0.602262 0.250000 0.563021 S\n0.960067 0.250000 0.289948 S\n0.897738 0.750000 0.063021 S\n0.084418 0.250000 0.926767 S\n0.539933 0.750000 0.789948 S\n0.450821 0.250000 0.214786 S\n0.297521 0.250000 0.642992 S\n0.049179 0.750000 0.714786 S\n0.415582 0.750000 0.426767 S\n0.700362 0.750000 0.345294 S\n",
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"elements": [
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],
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"density_atomic": 0.05616587865552167,
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"volume_molar": 10.722062761512525,
"formula_full": "Nb2 Cr6 Ag4 S16",
"formula_reduced": "NbCr3(AgS4)2",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.998731151428572,
"spacegroup": 31
}
]
}