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{
"id": "jvasp-62285",
"created_at": "2022-09-04T14:36:06.368742Z",
"updated_at": "2022-09-04T14:36:06.368759Z",
"structure_string": "Na1 H12 Au1 C4 S4 O12\n1.0\n5.363119 -0.071134 0.058998\n1.760948 8.519566 0.002232\n2.515995 2.437089 8.873260\nNa H Au C S O\n1 12 1 4 4 12\ndirect\n0.000001 0.500000 0.500000 Na\n0.698780 0.834876 0.097340 H\n0.301221 0.165125 0.902660 H\n0.781741 0.948381 0.205302 H\n0.218260 0.051620 0.794698 H\n0.480155 0.009412 0.140539 H\n0.519846 0.990589 0.859461 H\n0.335366 0.518567 0.854427 H\n0.664635 0.481434 0.145573 H\n0.349299 0.708922 0.887315 H\n0.650702 0.291079 0.112685 H\n0.444530 0.687470 0.696287 H\n0.555471 0.312531 0.303713 H\n0.000000 0.000000 0.500000 Au\n0.685498 0.349032 0.191964 C\n0.314503 0.650969 0.808036 C\n0.622073 0.907292 0.179450 C\n0.377928 0.092709 0.820550 C\n0.989251 0.711122 0.789986 S\n0.010750 0.288879 0.210014 S\n0.459718 0.777805 0.347781 S\n0.540283 0.222196 0.652219 S\n0.650492 0.652805 0.408102 O\n0.061341 0.360596 0.316244 O\n0.938660 0.639405 0.683756 O\n0.182593 0.315707 0.061366 O\n0.817408 0.684294 0.938634 O\n0.366563 0.885478 0.460977 O\n0.239401 0.726319 0.321112 O\n0.633438 0.114523 0.539023 O\n0.029208 0.099538 0.275828 O\n0.970793 0.900463 0.724172 O\n0.760600 0.273682 0.678888 O\n0.349509 0.347196 0.591898 O\n",
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{
"id": "jvasp-62895",
"created_at": "2022-09-04T14:35:50.891497Z",
"updated_at": "2022-09-04T14:35:50.891516Z",
"structure_string": "Na6 Sc4 B6 O18\n1.0\n7.131126 -4.318856 0.010589\n7.131323 4.319179 0.010638\n4.505174 0.000141 7.015172\nNa Sc B O\n6 4 6 18\ndirect\n0.417684 0.082115 0.750175 Na\n0.749906 0.417791 0.082325 Na\n0.917722 0.249942 0.582330 Na\n0.249860 0.582143 0.917976 Na\n0.582083 0.917817 0.250125 Na\n0.082046 0.749990 0.417970 Na\n0.827370 0.827454 0.827637 Sc\n0.172397 0.172479 0.172663 Sc\n0.327367 0.327453 0.327639 Sc\n0.672399 0.672479 0.672661 Sc\n0.249892 0.909649 0.590459 B\n0.090194 0.409647 0.750146 B\n0.909573 0.590285 0.250154 B\n0.590201 0.249972 0.909829 B\n0.749875 0.090284 0.409841 B\n0.409566 0.749960 0.090471 B\n0.570276 0.749936 0.929787 O\n0.929518 0.570357 0.750122 O\n0.749854 0.929603 0.570548 O\n0.429491 0.249997 0.070513 O\n0.070249 0.429575 0.250178 O\n0.249913 0.070329 0.429752 O\n0.844341 0.685007 0.095337 O\n0.684930 0.095151 0.844610 O\n0.814844 0.655564 0.404937 O\n0.404680 0.814920 0.655736 O\n0.655465 0.404768 0.815085 O\n0.155426 0.314927 0.904963 O\n0.904690 0.155522 0.315120 O\n0.184924 0.344368 0.595363 O\n0.595087 0.185012 0.344564 O\n0.344302 0.595165 0.185215 O\n0.095076 0.844410 0.685180 O\n0.314836 0.904781 0.155690 O\n",
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],
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"formula_full": "Na6 Sc4 B6 O18",
"formula_reduced": "Na3Sc2(BO3)3",
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{
"id": "jvasp-30296",
"created_at": "2022-09-04T14:37:51.604048Z",
"updated_at": "2022-09-04T14:37:51.604078Z",
"structure_string": "Zn2 H12 Se4 O16\n1.0\n-7.132204 -0.156367 0.000000\n-2.939864 7.233296 0.000000\n0.000000 0.000000 -6.853746\nZn H Se O\n2 12 4 16\ndirect\n0.499999 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.879165 0.917749 0.344035 H\n0.762023 0.740301 0.522716 H\n0.737976 0.759699 0.022716 H\n0.736650 0.369851 0.787228 H\n0.620833 0.582251 0.844035 H\n0.763349 0.130149 0.287228 H\n0.236650 0.869851 0.712773 H\n0.379166 0.417749 0.155965 H\n0.263349 0.630149 0.212772 H\n0.262023 0.240301 0.977284 H\n0.237976 0.259699 0.477284 H\n0.120834 0.082251 0.655965 H\n0.051690 0.609896 0.733427 Se\n0.551690 0.109896 0.766574 Se\n0.948309 0.390104 0.266574 Se\n0.448309 0.890104 0.233427 Se\n0.192563 -0.000298 0.763414 O\n0.104226 0.243653 0.458742 O\n0.395774 0.256347 0.958742 O\n0.307437 0.500298 0.263414 O\n0.261555 0.655122 0.678004 O\n0.462103 0.245694 0.567502 O\n0.238443 0.844879 0.178004 O\n0.537896 0.754306 0.432499 O\n0.738444 0.344878 0.321997 O\n0.692562 0.499702 0.736586 O\n0.604225 0.743653 0.041259 O\n0.895773 0.756347 0.541259 O\n0.807437 0.000297 0.236586 O\n0.962102 0.745694 0.932499 O\n0.761555 0.155122 0.821997 O\n0.037897 0.254306 0.067502 O\n",
"nsites": 34,
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"elements": [
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],
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"density_atomic": 0.09530993749349352,
"volume": 356.730902297791,
"volume_molar": 6.318481491409132,
"formula_full": "Zn2 H12 Se4 O16",
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{
"id": "jvasp-24941",
"created_at": "2022-09-04T14:38:03.189491Z",
"updated_at": "2022-09-04T14:38:03.189518Z",
"structure_string": "Rb4 Sb8 O22\n1.0\n7.284764 0.003438 -0.609254\n-0.235432 7.147468 -2.774853\n0.011304 -0.006171 10.585797\nRb Sb O\n4 8 22\ndirect\n0.745468 0.491887 0.983776 Rb\n0.005009 0.733438 0.466877 Rb\n0.254531 0.508113 0.016225 Rb\n0.994990 0.266562 0.533124 Rb\n0.435276 0.916667 0.348690 Sb\n0.902701 0.927767 0.855538 Sb\n0.618004 0.075692 0.151381 Sb\n0.381995 0.924309 0.848621 Sb\n0.435275 0.432027 0.348690 Sb\n0.564724 0.083334 0.651311 Sb\n0.097298 0.072233 0.144463 Sb\n0.564725 0.567973 0.651311 Sb\n0.430302 0.656347 0.824203 O\n0.430298 0.167852 0.824201 O\n0.332786 0.476240 0.528264 O\n0.345045 0.023914 0.047827 O\n0.645813 0.339938 0.679880 O\n0.812862 0.671445 0.741106 O\n0.332786 0.052026 0.528265 O\n-0.000000 0.171606 -0.000001 O\n0.187138 0.328556 0.258895 O\n0.492271 0.833551 0.667105 O\n0.507728 0.166449 0.332896 O\n0.569701 0.832149 0.175800 O\n0.000000 0.828394 0.000002 O\n0.812861 0.069652 0.741103 O\n0.354187 0.660063 0.320121 O\n0.654954 0.976087 0.952174 O\n0.569697 0.343653 0.175798 O\n0.667214 0.947974 0.471736 O\n0.132621 0.881091 0.762191 O\n0.667214 0.523761 0.471737 O\n0.187138 0.930348 0.258898 O\n0.867378 0.118910 0.237810 O\n",
"nsites": 34,
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"elements": [
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],
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"density_atomic": 0.061693752428252,
"volume": 551.1092884087573,
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"formula_full": "Rb4 Sb8 O22",
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},
{
"id": "jvasp-60915",
"created_at": "2022-09-04T14:35:57.492777Z",
"updated_at": "2022-09-04T14:35:57.492793Z",
"structure_string": "Ca4 Mg1 B4 H6 C2 O18\n1.0\n4.304910 8.728761 -0.016549\n-4.304910 8.728761 -0.016549\n0.000000 0.899591 4.396837\nCa Mg B H C O\n4 1 4 6 2 18\ndirect\n0.075858 0.610900 0.145538 Ca\n0.389100 0.924142 0.854462 Ca\n0.924142 0.389100 0.854462 Ca\n0.610900 0.075858 0.145538 Ca\n0.000000 0.000000 0.000000 Mg\n0.228260 0.771740 0.500000 B\n0.771740 0.228260 0.500000 B\n0.901144 0.901144 0.614286 B\n0.098856 0.098856 0.385714 B\n0.218387 0.218387 0.318633 H\n0.781613 0.781613 0.681367 H\n0.593853 0.389748 0.211220 H\n0.610252 0.406147 0.788781 H\n0.406147 0.610252 0.788781 H\n0.389748 0.593853 0.211220 H\n0.309545 0.309545 0.746030 C\n0.690455 0.690455 0.253971 C\n0.179788 0.179788 0.186611 O\n0.820212 0.820212 0.813390 O\n0.418795 0.154909 0.649318 O\n0.845091 0.581204 0.350682 O\n0.581204 0.845091 0.350682 O\n0.154909 0.418795 0.649318 O\n0.628315 0.280548 0.326627 O\n0.719452 0.371685 0.673373 O\n0.897827 0.897827 0.303974 O\n0.280548 0.628315 0.326627 O\n0.805816 0.080806 0.718310 O\n0.919194 0.194183 0.281690 O\n0.194183 0.919194 0.281690 O\n0.080806 0.805816 0.718310 O\n0.102173 0.102173 0.696026 O\n0.647933 0.647933 0.048305 O\n0.371685 0.719452 0.673373 O\n0.352067 0.352067 0.951695 O\n",
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],
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{
"id": "jvasp-97864",
"created_at": "2022-09-04T14:35:57.806301Z",
"updated_at": "2022-09-04T14:35:57.806320Z",
"structure_string": "Ca1 Zr4 P6 O24\n1.0\n7.735302 -0.016000 4.862760\n2.678874 7.256638 4.862760\n-0.023013 -0.016000 9.136784\nCa Zr P O\n1 4 6 24\ndirect\n0.500000 0.500000 0.500000 Ca\n0.351958 0.351958 0.351958 Zr\n0.861311 0.861311 0.861311 Zr\n0.648041 0.648042 0.648042 Zr\n0.138689 0.138689 0.138689 Zr\n0.528569 0.954373 0.257773 P\n0.742227 0.471430 0.045627 P\n0.954373 0.257773 0.528570 P\n0.045627 0.742228 0.471430 P\n0.471430 0.045627 0.742227 P\n0.257772 0.528570 0.954373 P\n0.958641 0.076950 0.692609 O\n0.982015 0.241630 0.356344 O\n0.591627 0.422621 0.237584 O\n0.017985 0.758371 0.643655 O\n0.894266 0.684194 0.509386 O\n0.356344 0.982015 0.241630 O\n0.758370 0.643656 0.017985 O\n0.762416 0.408373 0.577379 O\n0.643656 0.017985 0.758370 O\n0.684194 0.509386 0.894266 O\n0.237584 0.591627 0.422621 O\n0.490614 0.105733 0.315806 O\n0.509386 0.894267 0.684194 O\n0.923049 0.307391 0.041359 O\n0.241630 0.356345 0.982015 O\n0.315806 0.490614 0.105733 O\n0.076950 0.692609 0.958640 O\n0.041359 0.923050 0.307391 O\n0.692608 0.958641 0.076951 O\n0.408373 0.577379 0.762416 O\n0.422621 0.237584 0.591627 O\n0.105733 0.315806 0.490614 O\n0.307391 0.041359 0.923049 O\n0.577378 0.762416 0.408373 O\n",
"nsites": 35,
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],
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{
"id": "jvasp-97660",
"created_at": "2022-09-04T14:35:51.074235Z",
"updated_at": "2022-09-04T14:35:51.074257Z",
"structure_string": "Ba14 Na14 Ca1 N6\n1.0\n10.763340 -0.000000 6.214217\n3.587780 10.147774 6.214217\n0.000000 0.000000 12.428434\nBa Na Ca N\n14 14 1 6\ndirect\n0.290573 0.709427 0.709428 Ba\n0.709428 0.709427 0.290573 Ba\n0.290573 0.709427 0.290573 Ba\n0.709428 0.290572 0.709428 Ba\n0.709428 0.290572 0.290573 Ba\n0.108385 0.108385 0.108385 Ba\n0.891615 0.891615 0.325155 Ba\n0.325155 0.891615 0.891615 Ba\n0.891615 0.325155 0.891615 Ba\n0.674845 0.108385 0.108385 Ba\n0.108385 0.674845 0.108385 Ba\n0.108385 0.108385 0.674845 Ba\n0.891615 0.891615 0.891615 Ba\n0.290573 0.290572 0.709427 Ba\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.670205 0.670204 0.670205 Na\n0.329795 0.329795 0.010614 Na\n0.500000 0.000000 0.000000 Na\n0.010614 0.329795 0.329795 Na\n0.670205 0.989386 0.670205 Na\n0.329795 0.010614 0.329795 Na\n0.670205 0.670204 0.989386 Na\n0.329795 0.329795 0.329795 Na\n0.000000 0.000000 0.500000 Na\n0.989386 0.670204 0.670205 Na\n0.000000 0.000000 0.000000 Ca\n0.146036 0.853964 0.853964 N\n0.146036 0.146036 0.853964 N\n0.853964 0.853964 0.146036 N\n0.146036 0.853964 0.146036 N\n0.853964 0.146036 0.853964 N\n0.853964 0.146036 0.146036 N\n",
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],
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{
"id": "jvasp-98158",
"created_at": "2022-09-04T14:36:19.368073Z",
"updated_at": "2022-09-04T14:36:19.368085Z",
"structure_string": "Fe3 Pb8 F24\n1.0\n9.755077 2.713692 -2.700237\n-9.710386 2.815096 2.738474\n0.010565 0.022971 9.414152\nFe Pb F\n3 8 24\ndirect\n0.000000 0.000000 0.000000 Fe\n0.453212 0.540548 0.249665 Fe\n0.546788 0.459452 0.750334 Fe\n0.912730 0.081791 0.565209 Pb\n0.825433 0.176628 0.102224 Pb\n0.174567 0.823372 0.897775 Pb\n0.087270 0.918209 0.434790 Pb\n0.360848 0.625505 0.831548 Pb\n0.725409 0.283714 0.635379 Pb\n0.274591 0.716287 0.364621 Pb\n0.639153 0.374495 0.168451 Pb\n0.232729 0.153289 0.875141 F\n0.947276 0.125222 0.871649 F\n0.052725 0.874778 0.128350 F\n0.607752 0.501664 0.343250 F\n0.392248 0.498337 0.656749 F\n0.598423 0.775329 0.371837 F\n0.401578 0.224671 0.628162 F\n0.278574 0.301676 0.098486 F\n0.721426 0.698324 0.901513 F\n0.767271 0.846711 0.124858 F\n0.887066 0.245400 0.357220 F\n0.308660 0.583893 0.122703 F\n0.155308 0.239305 0.366261 F\n0.844692 0.760695 0.633738 F\n0.691340 0.416107 0.877296 F\n0.516074 0.972792 0.868631 F\n0.926959 0.558577 0.383009 F\n0.073042 0.441423 0.616990 F\n0.430010 0.070184 0.390009 F\n0.569991 0.929816 0.609990 F\n0.984071 0.530833 0.124948 F\n0.015929 0.469167 0.875051 F\n0.112935 0.754600 0.642779 F\n0.483927 0.027208 0.131368 F\n",
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{
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