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{
"id": "jvasp-33825",
"created_at": "2022-09-04T14:37:59.240688Z",
"updated_at": "2022-09-04T14:37:59.240716Z",
"structure_string": "Ti1 H8 N2 F6\n1.0\n5.745787 0.000185 0.002133\n-2.872733 4.975778 0.000063\n-0.001123 -0.000588 5.003890\nTi H N F\n1 8 2 6\ndirect\n-0.000002 -0.000000 -0.000000 Ti\n0.568459 0.137124 0.747046 H\n0.568446 0.431324 0.747038 H\n0.332720 0.666360 0.526987 H\n0.862644 0.431325 0.747747 H\n0.431552 0.568673 0.252961 H\n0.431545 0.862877 0.252954 H\n0.137357 0.568678 0.252252 H\n0.667282 0.333641 0.473014 H\n0.333301 0.666649 0.320423 N\n0.666700 0.333352 0.679576 N\n0.157864 0.315603 0.787585 F\n0.842133 0.157735 0.212409 F\n0.842137 0.684397 0.212415 F\n0.315357 0.157673 0.212590 F\n0.684645 0.842329 0.787411 F\n0.157867 0.842264 0.787591 F\n",
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{
"id": "jvasp-31945",
"created_at": "2022-09-04T14:37:07.125231Z",
"updated_at": "2022-09-04T14:37:07.125257Z",
"structure_string": "H16 Pd2 N4 Cl12\n1.0\n6.852939 0.000000 -0.011520\n0.000000 6.846831 0.000000\n-0.006057 0.000000 10.010517\nH Pd N Cl\n16 2 4 12\ndirect\n0.849205 0.522786 0.245341 H\n0.000000 0.000000 0.000000 H\n0.434272 0.056565 0.334174 H\n0.934273 0.443435 0.834174 H\n0.565727 0.943435 0.665826 H\n0.065728 0.556565 0.165826 H\n0.476654 0.849981 0.244379 H\n0.976654 0.650019 0.744379 H\n0.523345 0.150019 0.755621 H\n0.500000 0.500000 0.500000 H\n0.444067 0.067059 0.165112 H\n0.944066 0.432941 0.665112 H\n0.555933 0.932941 0.834889 H\n0.055933 0.567059 0.334889 H\n0.650795 0.022786 0.254659 H\n0.150794 0.477214 0.754659 H\n0.023346 0.349981 0.255621 Pd\n0.349205 0.977214 0.745341 Pd\n0.001278 0.500670 0.749604 N\n0.501279 -0.000670 0.249604 N\n-0.001279 0.499330 0.250397 N\n0.498721 0.000670 0.750397 N\n0.493219 0.495052 0.734723 Cl\n0.237007 0.719844 0.497531 Cl\n0.737007 0.780156 0.997531 Cl\n0.762993 0.280156 0.502469 Cl\n0.262993 0.219844 0.002469 Cl\n0.280407 0.236796 0.495138 Cl\n0.780407 0.263204 0.995138 Cl\n0.719592 0.763204 0.504863 Cl\n0.219592 0.736796 0.004862 Cl\n0.506781 0.504947 0.265278 Cl\n0.006780 0.995052 0.765278 Cl\n0.993219 0.004947 0.234723 Cl\n",
"nsites": 34,
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"elements": [
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"Cl"
],
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"formula_full": "H16 Pd2 N4 Cl12",
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{
"id": "jvasp-30154",
"created_at": "2022-09-04T14:36:48.411734Z",
"updated_at": "2022-09-04T14:36:48.411748Z",
"structure_string": "Co2 H12 Se4 O16\n1.0\n6.400488 0.000000 -2.841972\n0.000000 6.718449 0.000000\n-0.056635 0.000000 7.988902\nCo H Se O\n2 12 4 16\ndirect\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.254489 0.508296 0.239841 H\n0.754490 0.991704 0.739841 H\n0.745512 0.491704 0.760159 H\n0.245511 0.008296 0.260159 H\n0.246654 0.773548 0.639966 H\n0.746654 0.726452 0.139966 H\n0.753347 0.226452 0.360035 H\n0.253347 0.273548 0.860035 H\n0.123148 0.826174 0.425169 H\n0.623149 0.673826 0.925169 H\n0.876853 0.173826 0.574831 H\n0.376852 0.326174 0.074831 H\n0.941215 0.217984 0.112314 Se\n0.441216 0.282016 0.612314 Se\n0.558785 0.717984 0.387687 Se\n0.058786 0.782016 0.887687 Se\n0.804316 0.284070 0.488525 O\n0.695684 0.784070 0.011475 O\n0.195685 0.715930 0.511475 O\n0.113253 0.035791 0.280120 O\n0.613254 0.464209 0.780121 O\n0.886748 0.964209 0.719880 O\n0.386747 0.535791 0.219880 O\n0.532168 0.072033 0.737577 O\n0.967834 0.572033 0.762424 O\n0.467833 0.927967 0.262424 O\n0.722849 0.171249 0.154042 O\n0.222849 0.328751 0.654042 O\n0.277152 0.828751 0.845958 O\n0.777152 0.671249 0.345958 O\n0.032167 0.427967 0.237577 O\n0.304317 0.215930 0.988525 O\n",
"nsites": 34,
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"elements": [
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],
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"formula_full": "Co2 H12 Se4 O16",
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},
{
"id": "jvasp-52837",
"created_at": "2022-09-04T14:36:44.468564Z",
"updated_at": "2022-09-04T14:36:44.468588Z",
"structure_string": "Sn1 H8 N2 Cl6\n1.0\n5.055434 5.055434 0.000000\n-0.000000 5.055434 5.055434\n5.055434 -0.000000 5.055434\nSn H N Cl\n1 8 2 6\ndirect\n0.000000 0.000000 0.000000 Sn\n0.190914 0.427257 0.190914 H\n0.190914 0.190914 0.427257 H\n0.427257 0.190914 0.190914 H\n0.190914 0.190914 0.190914 H\n0.809085 0.572742 0.809085 H\n0.809085 0.809085 0.572742 H\n0.572742 0.809085 0.809085 H\n0.809085 0.809085 0.809085 H\n0.749999 0.749999 0.749999 N\n0.250000 0.250000 0.250000 N\n0.756090 0.756090 0.243909 Cl\n0.243909 0.756090 0.756090 Cl\n0.243909 0.243909 0.756090 Cl\n0.243909 0.756090 0.243909 Cl\n0.756090 0.243909 0.243909 Cl\n0.756090 0.243909 0.756090 Cl\n",
"nsites": 17,
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"elements": [
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],
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"density_atomic": 0.06578753149062647,
"volume": 258.407628540101,
"volume_molar": 9.153924191331066,
"formula_full": "Sn1 H8 N2 Cl6",
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"formula_anonymous": "AB2C6D8",
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},
{
"id": "jvasp-24004",
"created_at": "2022-09-04T14:37:36.591734Z",
"updated_at": "2022-09-04T14:37:36.591743Z",
"structure_string": "Sn1 H8 N2 F6\n1.0\n3.035477 -5.257602 -0.000000\n3.035477 5.257602 0.000000\n-0.000000 -0.000000 4.733563\nSn H N F\n1 8 2 6\ndirect\n0.000000 0.000000 0.000000 Sn\n0.758643 0.517285 0.615563 H\n0.758643 0.241358 0.615563 H\n0.517285 0.758643 0.384437 H\n0.482716 0.241358 0.615563 H\n0.241358 0.482716 0.384437 H\n0.666667 0.333333 0.911717 H\n0.333333 0.666667 0.088283 H\n0.241358 0.758643 0.384437 H\n0.333333 0.666667 0.306682 N\n0.666667 0.333333 0.693318 N\n0.158193 0.316387 0.763738 F\n0.841808 0.683613 0.236262 F\n0.841807 0.158194 0.236262 F\n0.316387 0.158193 0.236262 F\n0.158194 0.841807 0.763738 F\n0.683613 0.841808 0.763738 F\n",
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"density_atomic": 0.112516473132904,
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"formula_full": "Sn1 H8 N2 F6",
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{
"id": "jvasp-31840",
"created_at": "2022-09-04T14:38:03.341229Z",
"updated_at": "2022-09-04T14:38:03.341239Z",
"structure_string": "Cu2 Sb4 H24 O12 F16\n1.0\n4.860533 -0.014871 0.000000\n-1.253237 6.736587 0.000000\n0.000000 0.000000 18.108916\nCu Sb H O F\n2 4 24 12 16\ndirect\n-0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.129307 0.972199 0.781556 Sb\n0.870692 0.027802 0.218444 Sb\n0.370692 0.527802 0.281556 Sb\n0.629307 0.472199 0.718444 Sb\n0.435245 0.682689 0.939217 H\n0.276498 0.156898 0.980131 H\n0.634818 0.646864 0.440518 H\n0.828962 0.158537 0.389534 H\n0.211454 0.978156 0.379609 H\n0.288545 0.521845 0.879609 H\n0.110896 0.797111 0.086993 H\n0.328962 0.658537 0.110466 H\n0.171037 0.841464 0.610466 H\n0.134819 0.146864 0.059483 H\n0.711454 0.478156 0.120391 H\n0.610896 0.297111 0.413007 H\n0.064754 0.817312 0.439217 H\n0.788545 0.021845 0.620391 H\n0.365180 0.353137 0.559483 H\n0.865180 0.853137 0.940518 H\n0.223502 0.343102 0.480131 H\n0.389103 0.702890 0.586993 H\n0.935245 0.182689 0.560783 H\n0.889103 0.202890 0.913007 H\n0.723501 0.843103 0.019869 H\n0.776497 0.656898 0.519869 H\n0.564754 0.317312 0.060783 H\n0.671037 0.341464 0.889534 H\n0.746832 0.114820 0.581662 O\n0.246832 0.614821 0.918339 O\n0.775336 0.298860 0.932175 O\n0.253167 0.885180 0.418339 O\n0.224662 0.701141 0.067825 O\n0.767753 0.732510 0.473837 O\n0.753167 0.385180 0.081662 O\n0.232246 0.267490 0.526164 O\n0.724662 0.201141 0.432175 O\n0.732246 0.767490 0.973837 O\n0.275336 0.798860 0.567825 O\n0.267753 0.232510 0.026163 O\n0.447263 0.376853 0.822776 F\n0.552735 0.623147 0.177224 F\n0.052736 0.123147 0.322776 F\n0.174923 0.254736 0.187619 F\n0.903242 0.960743 0.101453 F\n0.674922 0.754736 0.312381 F\n0.839428 0.140156 0.777936 F\n0.660571 0.359844 0.277936 F\n0.160571 0.859845 0.222064 F\n0.947263 0.876854 0.677224 F\n0.825076 0.745265 0.812381 F\n0.596756 0.539258 0.601453 F\n0.403243 0.460743 0.398547 F\n0.325077 0.245264 0.687619 F\n0.339428 0.640156 0.722065 F\n0.096756 0.039257 0.898547 F\n",
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{
"id": "jvasp-30112",
"created_at": "2022-09-04T14:37:59.347236Z",
"updated_at": "2022-09-04T14:37:59.347262Z",
"structure_string": "Zr2 Cd4 H24 O12 F16\n1.0\n5.788147 -0.030025 4.141174\n-6.958974 11.742629 0.000000\n-5.788147 0.030025 4.141174\nZr Cd H O F\n2 4 24 12 16\ndirect\n0.515970 0.750000 0.515970 Zr\n0.484029 0.250000 0.484029 Zr\n0.084104 0.786848 0.657843 Cd\n0.657843 0.713153 0.084104 Cd\n0.915895 0.213152 0.342156 Cd\n0.342156 0.286848 0.915895 Cd\n0.964428 0.112195 0.030156 H\n0.030156 0.387805 0.964428 H\n0.309782 0.950880 0.356826 H\n0.356827 0.549120 0.309781 H\n0.180430 0.019403 0.376025 H\n0.643173 0.450880 0.690217 H\n0.969844 0.612195 0.035571 H\n0.376025 0.480597 0.180430 H\n0.623974 0.519404 0.819568 H\n0.690218 0.049120 0.643172 H\n0.035571 0.887805 0.969843 H\n0.819569 0.980597 0.623974 H\n-0.000220 0.098655 0.833833 H\n0.002432 0.641477 0.333716 H\n0.333716 0.858523 0.002432 H\n0.833833 0.401345 -0.000220 H\n0.666283 0.141477 0.997567 H\n0.799465 0.527618 0.338427 H\n0.997567 0.358523 0.666283 H\n0.200534 0.472382 0.661572 H\n0.661572 0.027618 0.200534 H\n0.000220 0.901345 0.166166 H\n0.166167 0.598655 0.000219 H\n0.338428 0.972382 0.799465 H\n0.626574 0.444808 0.829508 O\n0.829508 0.055192 0.626573 O\n0.373426 0.555192 0.170491 O\n0.170492 0.944808 0.373425 O\n0.958054 0.375036 0.076192 O\n0.076192 0.124965 0.958054 O\n0.041945 0.624965 0.923807 O\n0.756826 0.101251 0.119023 O\n0.119023 0.398749 0.756826 O\n0.243173 0.898749 0.880976 O\n0.880976 0.601251 0.243173 O\n0.923807 0.875036 0.041945 O\n0.506428 0.919823 0.353391 F\n0.353392 0.580177 0.506427 F\n0.541970 0.223083 0.811755 F\n0.811755 0.276917 0.541970 F\n0.458029 0.776917 0.188244 F\n0.188245 0.723083 0.458029 F\n0.543306 0.212112 0.248106 F\n0.751893 0.712112 0.456693 F\n0.456694 0.787888 0.751893 F\n0.384846 0.359872 0.183295 F\n0.183295 0.140128 0.384846 F\n0.615153 0.640128 0.816704 F\n0.816704 0.859872 0.615153 F\n0.646608 0.419823 0.493572 F\n0.248106 0.287888 0.543306 F\n0.493572 0.080177 0.646607 F\n",
"nsites": 58,
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],
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"formula_full": "Zr2 Cd4 H24 O12 F16",
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"spacegroup": 15
},
{
"id": "jvasp-12413",
"created_at": "2022-09-04T14:37:10.193869Z",
"updated_at": "2022-09-04T14:37:10.193889Z",
"structure_string": "In6 Ge2 Pt1 O9\n1.0\n6.258993 0.000000 3.613631\n2.086331 5.901035 3.613631\n-0.000000 -0.000000 7.227263\nIn Ge Pt O\n6 2 1 9\ndirect\n0.738941 0.738943 0.261058 In\n0.738941 0.261058 0.738942 In\n0.738941 0.261058 0.261058 In\n0.261058 0.738943 0.738941 In\n0.261058 0.738943 0.261058 In\n0.261058 0.261058 0.738942 In\n0.749999 0.750001 0.749999 Ge\n0.250000 0.250000 0.250000 Ge\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 O\n0.649292 0.052122 0.649292 O\n0.947877 0.350708 0.350707 O\n0.350707 0.947879 0.350707 O\n0.350707 0.350708 0.947877 O\n0.350707 0.350708 0.350707 O\n0.052122 0.649293 0.649292 O\n0.649292 0.649293 0.649292 O\n0.649292 0.649293 0.052122 O\n",
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{
"id": "jvasp-104126",
"created_at": "2022-09-04T14:36:59.599887Z",
"updated_at": "2022-09-04T14:36:59.599902Z",
"structure_string": "H12 C18 S4 O2\n1.0\n5.668618 -0.018911 -0.347312\n-0.388196 8.199753 -2.473543\n-0.001626 -0.231132 8.533727\nH C S O\n12 18 4 2\ndirect\n0.863500 0.907872 0.609344 H\n0.562621 0.914163 0.434235 H\n0.430067 0.039261 0.325180 H\n0.083570 0.137551 0.778196 H\n0.081483 0.491224 0.689168 H\n0.336432 0.486045 0.949350 H\n0.943247 0.021281 0.890198 H\n0.341076 0.755085 0.200457 H\n0.607909 0.394811 0.348143 H\n0.851289 0.652789 0.339845 H\n0.565380 0.136757 0.078141 H\n0.039924 0.219745 0.433330 H\n0.485376 0.723447 0.120491 C\n0.598624 0.015357 0.383316 C\n0.700206 0.167106 0.513109 C\n0.737619 0.426132 0.756526 C\n0.691432 0.817802 0.138858 C\n0.685128 0.559846 0.898842 C\n0.930264 0.403378 0.661900 C\n0.908718 0.256400 0.523780 C\n0.483721 0.577432 0.983610 C\n0.211487 0.839324 0.676216 C\n0.208130 0.203171 0.034984 C\n0.247403 0.449094 0.290630 C\n0.199792 0.596789 0.419626 C\n0.448256 0.360423 0.265164 C\n0.425893 0.220903 0.119514 C\n0.005504 0.824591 0.578043 C\n0.000185 0.686314 0.432816 C\n0.113246 0.079946 0.876247 C\n0.402038 0.684033 0.591884 S\n0.027729 0.358031 0.133016 S\n0.884660 0.729877 -0.011689 S\n0.529725 0.260929 0.674923 S\n0.281737 0.953733 0.823650 O\n0.763980 0.962322 0.256850 O\n",
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