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{
"id": "jvasp-31940",
"created_at": "2022-09-04T14:37:31.208871Z",
"updated_at": "2022-09-04T14:37:31.208904Z",
"structure_string": "Re1 H8 N2 Cl6\n1.0\n4.919163 4.919163 -0.000000\n-0.000000 4.919163 4.919163\n4.919163 -0.000000 4.919163\nRe H N Cl\n1 8 2 6\ndirect\n0.000000 0.000000 0.000000 Re\n0.310846 0.067461 0.310846 H\n0.310846 0.310846 0.067461 H\n0.067461 0.310846 0.310846 H\n0.310846 0.310846 0.310846 H\n0.689153 0.932539 0.689153 H\n0.689153 0.689153 0.932539 H\n0.932539 0.689153 0.689153 H\n0.689153 0.689153 0.689153 H\n0.749999 0.749999 0.749999 N\n0.250000 0.250000 0.250000 N\n0.758221 0.758221 0.241778 Cl\n0.241778 0.758221 0.758221 Cl\n0.241778 0.241778 0.758221 Cl\n0.241778 0.758221 0.241778 Cl\n0.758221 0.241778 0.241778 Cl\n0.758221 0.241778 0.758221 Cl\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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],
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"formula_full": "H16 Pd2 N4 Cl12",
"formula_reduced": "H8Pd(NCl3)2",
"formula_anonymous": "AB2C6D8",
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{
"id": "jvasp-57049",
"created_at": "2022-09-04T14:37:30.347419Z",
"updated_at": "2022-09-04T14:37:30.347439Z",
"structure_string": "K6 Si2 Cu1 O8\n1.0\n6.179716 -0.014796 -0.008104\n2.264142 6.273837 0.018098\n0.291349 0.825614 7.500626\nK Si Cu O\n6 2 1 8\ndirect\n0.657082 0.829925 0.166003 K\n0.798895 0.304652 0.973793 K\n0.275153 0.809114 0.558503 K\n0.724848 0.190886 0.441498 K\n0.201106 0.695347 0.026208 K\n0.342919 0.170074 0.833998 K\n0.780569 0.762331 0.732321 Si\n0.219432 0.237668 0.267680 Si\n-0.000000 0.500000 0.500000 Cu\n0.742983 0.772421 0.510653 O\n0.562093 0.725589 0.843358 O\n0.833324 0.972809 0.785365 O\n0.166677 0.027190 0.214636 O\n0.019653 0.543531 0.754430 O\n0.437907 0.274410 0.156643 O\n0.980348 0.456468 0.245571 O\n0.257018 0.227578 0.489349 O\n",
"nsites": 17,
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"elements": [
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],
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"density_atomic": 0.05842691899844852,
"volume": 290.9617739804391,
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"formula_full": "K6 Si2 Cu1 O8",
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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",
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],
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"density": 3.4029656707929234,
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"volume": 342.4522200935231,
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"formula_full": "Co2 H12 Se4 O16",
"formula_reduced": "CoH6(SeO4)2",
"formula_anonymous": "AB2C6D8",
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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",
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],
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"formula_full": "Sn1 H8 N2 Cl6",
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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-85784",
"created_at": "2022-09-04T14:36:09.046741Z",
"updated_at": "2022-09-04T14:36:09.046765Z",
"structure_string": "Ti1 H8 N2 F6\n1.0\n5.744137 -0.000320 0.001565\n-2.872345 4.975047 0.000000\n-0.001545 -0.000892 5.005563\nTi H N F\n1 8 2 6\ndirect\n0.000000 0.000000 0.000000 Ti\n0.431460 0.568605 0.253063 H\n0.431459 0.862855 0.253063 H\n0.666881 0.333440 0.472856 H\n0.333122 0.666561 0.527144 H\n0.568543 0.137146 0.746937 H\n0.862841 0.431420 0.747200 H\n0.137162 0.568581 0.252801 H\n0.568543 0.431396 0.746937 H\n0.333295 0.666647 0.320650 N\n0.666708 0.333354 0.679351 N\n0.315482 0.157741 0.212563 F\n0.157878 0.842272 0.787641 F\n0.684520 0.842260 0.787438 F\n0.157877 0.315605 0.787641 F\n0.842125 0.157729 0.212359 F\n0.842126 0.684396 0.212359 F\n",
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{
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"created_at": "2022-09-04T14:38:35.799534Z",
"updated_at": "2022-09-04T14:38:35.799562Z",
"structure_string": "Re1 H8 Br6 N2\n1.0\n6.360560 -0.000000 3.672272\n2.120186 5.996794 3.672272\n-0.000000 -0.000000 7.344542\nRe H Br N\n1 8 6 2\ndirect\n0.000000 0.000000 0.000000 Re\n0.307689 0.076935 0.307688 H\n0.076935 0.307688 0.307688 H\n0.923066 0.692311 0.692311 H\n0.692312 0.692311 0.692311 H\n0.692312 0.923065 0.692311 H\n0.307689 0.307688 0.076934 H\n0.307689 0.307688 0.307688 H\n0.692312 0.692311 0.923065 H\n0.243696 0.756304 0.243695 Br\n0.756305 0.243695 0.243695 Br\n0.243696 0.756304 0.756304 Br\n0.243696 0.243695 0.756304 Br\n0.756305 0.756304 0.243695 Br\n0.756305 0.243695 0.756304 Br\n0.250000 0.250000 0.250000 N\n0.750001 0.750000 0.749999 N\n",
"nsites": 17,
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{
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"created_at": "2022-09-04T14:38:15.312664Z",
"updated_at": "2022-09-04T14:38:15.312699Z",
"structure_string": "In6 Ga2 Pt1 O8\n1.0\n6.208666 -0.000000 3.584575\n2.069555 5.853587 3.584575\n-0.000000 -0.000000 7.169150\nIn Ga Pt O\n6 2 1 8\ndirect\n0.746797 0.746797 0.253204 In\n0.253204 0.253204 0.746797 In\n0.746797 0.253204 0.746797 In\n0.253204 0.746797 0.253204 In\n0.253204 0.746797 0.746797 In\n0.746797 0.253204 0.253204 In\n0.750001 0.750000 0.750000 Ga\n0.250000 0.250000 0.250000 Ga\n0.000000 0.000000 0.000000 Pt\n0.641263 0.641263 0.076212 O\n0.076212 0.641263 0.641262 O\n0.641263 0.076212 0.641263 O\n0.923789 0.358738 0.358738 O\n0.358738 0.923788 0.358738 O\n0.358738 0.358738 0.923788 O\n0.358738 0.358738 0.358738 O\n0.641263 0.641263 0.641263 O\n",
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"density_atomic": 0.06524704978658928,
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{
"id": "jvasp-48885",
"created_at": "2022-09-04T14:35:41.622054Z",
"updated_at": "2022-09-04T14:35:41.622082Z",
"structure_string": "Li6 Co1 Si2 O8\n1.0\n5.036924 -0.018817 -0.009136\n0.534795 5.428287 -0.048474\n1.136922 0.042704 6.063707\nLi Co Si O\n6 1 2 8\ndirect\n0.846529 0.603145 0.188887 Li\n0.382605 0.737393 0.966835 Li\n0.234393 0.630158 0.393297 Li\n0.765605 0.369841 0.606704 Li\n0.617393 0.262606 0.033166 Li\n0.153469 0.396854 0.811113 Li\n0.499999 -0.000001 0.500000 Co\n0.121625 0.196180 0.276951 Si\n0.878373 0.803820 0.723049 Si\n0.702593 0.071006 0.774966 O\n0.211732 0.782719 0.705280 O\n0.297405 0.928993 0.225035 O\n0.808946 0.714053 0.482919 O\n0.765752 0.588975 0.899691 O\n0.234246 0.411024 0.100310 O\n0.191052 0.285946 0.517082 O\n0.788266 0.217280 0.294721 O\n",
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"elements": [
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"volume": 165.92174155330918,
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"formula_full": "Li6 Co1 Si2 O8",
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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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"volume": 356.730902297791,
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"formula_full": "Zn2 H12 Se4 O16",
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{
"id": "jvasp-12596",
"created_at": "2022-09-04T14:37:33.776470Z",
"updated_at": "2022-09-04T14:37:33.776486Z",
"structure_string": "H8 Pt1 N2 Cl6\n1.0\n5.992708 0.000000 3.459892\n1.997569 5.649979 3.459892\n-0.000000 -0.000000 6.919783\nH Pt N Cl\n8 1 2 6\ndirect\n0.933369 0.688877 0.688876 H\n0.311123 0.311123 0.311123 H\n0.311123 0.311123 0.066631 H\n0.311123 0.066631 0.311123 H\n0.688877 0.688877 0.933368 H\n0.688877 0.933369 0.688876 H\n0.688877 0.688877 0.688876 H\n0.066631 0.311123 0.311123 H\n0.000000 0.000000 0.000000 Pt\n0.250000 0.250000 0.250000 N\n0.750000 0.750000 0.749999 N\n0.759710 0.240290 0.759709 Cl\n0.240290 0.759710 0.759709 Cl\n0.759710 0.240290 0.240289 Cl\n0.759710 0.759710 0.240289 Cl\n0.240290 0.240290 0.759709 Cl\n0.240290 0.759710 0.240290 Cl\n",
"nsites": 17,
"nelements": 4,
"elements": [
"H",
"Pt",
"N",
"Cl"
],
"chemical_system": "Cl-H-N-Pt",
"density": 3.1459454821774866,
"density_atomic": 0.07255819918179533,
"volume": 234.29467919133882,
"volume_molar": 8.299738455348738,
"formula_full": "H8 Pt1 N2 Cl6",
"formula_reduced": "H8Pt(NCl3)2",
"formula_anonymous": "AB2C6D8",
"energy_above_hull": 2.4786754297058824,
"spacegroup": 225
}
]
}