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{
"id": "jvasp-97546",
"created_at": "2022-09-04T14:36:04.419386Z",
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"structure_string": "Cu2 H40 Se4 N4 O28\n1.0\n6.177943 0.000000 -1.728858\n0.000000 12.439054 0.000000\n-0.041080 0.000000 9.195583\nCu H Se N O\n2 40 4 4 28\ndirect\n0.500000 0.500000 -0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.384803 0.629953 0.730076 H\n0.615196 0.129954 0.769923 H\n0.884277 0.419092 0.682315 H\n0.115723 0.919092 0.817685 H\n0.115723 0.580908 0.317685 H\n0.884277 0.080908 0.182315 H\n0.896947 0.293091 0.755963 H\n0.103052 0.793091 0.744036 H\n0.103052 0.706909 0.244036 H\n0.896947 0.206909 0.255963 H\n0.705878 0.323803 0.592836 H\n0.294121 0.823803 0.907163 H\n0.294121 0.676197 0.407163 H\n0.705878 0.176197 0.092837 H\n0.037002 0.812453 0.908354 H\n0.037002 0.687546 0.408354 H\n0.962997 0.187547 0.091645 H\n0.384803 0.870046 0.230077 H\n0.615196 0.370046 0.269923 H\n0.962997 0.312453 0.591645 H\n0.176110 0.593806 0.778316 H\n0.181305 0.449107 0.098672 H\n0.818694 0.949107 0.401328 H\n0.818694 0.550893 0.901327 H\n0.823889 0.093806 0.721683 H\n0.181305 0.050893 0.598672 H\n0.188384 0.359809 0.979056 H\n0.811616 0.859809 0.520943 H\n0.188384 0.140191 0.479056 H\n0.509281 0.317430 0.871615 H\n0.811616 0.640191 0.020944 H\n0.490718 0.682570 0.128384 H\n0.509281 0.182570 0.371615 H\n0.442190 0.409291 0.742774 H\n0.557809 0.909291 0.757225 H\n0.557809 0.590708 0.257226 H\n0.442190 0.090709 0.242774 H\n0.823889 0.406194 0.221683 H\n0.176110 0.906194 0.278317 H\n0.490718 0.817430 0.628384 H\n0.247325 0.130978 0.925982 Se\n0.247325 0.369022 0.425982 Se\n0.752674 0.869022 0.074018 Se\n0.752674 0.630978 0.574018 Se\n0.136863 0.662522 0.342623 N\n0.863136 0.162522 0.157376 N\n0.863136 0.337477 0.657376 N\n0.136863 0.837477 0.842623 N\n0.323992 0.876907 0.317311 O\n0.676007 0.376907 0.182689 O\n0.541132 0.107561 0.345530 O\n0.458867 0.607561 0.154470 O\n0.458867 0.892439 0.654470 O\n0.541132 0.392439 0.845529 O\n0.211113 0.061474 0.498909 O\n0.788887 0.561474 0.001090 O\n0.788887 0.938526 0.501090 O\n0.211113 0.438526 -0.001091 O\n0.290611 0.050662 0.076170 O\n0.709388 0.550662 0.423830 O\n0.709388 0.949338 0.923829 O\n0.290611 0.449338 0.576170 O\n0.915256 0.733960 0.554189 O\n0.915256 0.766039 0.054189 O\n0.084743 0.266039 0.445810 O\n0.117282 0.061074 0.770887 O\n0.882717 0.561074 0.729112 O\n0.882717 0.938926 0.229112 O\n0.117282 0.438926 0.270887 O\n0.479910 0.183784 0.906529 O\n0.520090 0.683784 0.593470 O\n0.520090 0.816215 0.093471 O\n0.479910 0.316216 0.406529 O\n0.323992 0.623093 0.817310 O\n0.084743 0.233960 0.945810 O\n0.676007 0.123093 0.682689 O\n",
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"density_atomic": 0.1105165609963131,
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"volume_molar": 5.4490844681648225,
"formula_full": "Cu2 H40 Se4 N4 O28",
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{
"id": "jvasp-98344",
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"updated_at": "2022-09-04T14:36:04.287002Z",
"structure_string": "Na8 Cr4 H32 O32\n1.0\n5.910611 0.000000 -1.576577\n0.000000 11.070363 0.000000\n0.011922 0.000000 12.098304\nNa Cr H O\n8 4 32 32\ndirect\n0.244465 0.926631 0.996047 Na\n0.755534 0.426631 0.503952 Na\n0.755534 0.073369 0.003952 Na\n0.244465 0.573369 0.496047 Na\n0.476154 0.820096 0.608064 Na\n0.523845 0.320096 0.891935 Na\n0.523846 0.179904 0.391935 Na\n0.476154 0.679904 0.108064 Na\n0.265108 0.398827 0.239702 Cr\n0.734892 0.898827 0.260297 Cr\n0.265108 0.101173 0.739702 Cr\n0.734891 0.601173 0.760297 Cr\n0.905286 0.189428 0.824040 H\n0.992123 0.293174 0.912584 H\n0.007877 0.793174 0.587415 H\n0.094714 0.810571 0.175960 H\n0.905286 0.310572 0.324040 H\n0.094714 0.689428 0.675960 H\n0.893853 0.990641 0.809605 H\n0.799880 0.868262 0.846544 H\n0.200119 0.368262 0.653455 H\n0.106146 0.009359 0.190395 H\n0.893853 0.509358 0.309605 H\n0.992123 0.206826 0.412584 H\n0.106146 0.490641 0.690394 H\n0.200119 0.131738 0.153455 H\n0.007877 0.706826 0.087415 H\n0.799881 0.631738 0.346544 H\n0.538191 0.247506 0.629351 H\n0.461808 0.747506 0.870648 H\n0.864163 0.522752 0.113855 H\n0.864163 0.977247 0.613855 H\n0.135836 0.477248 0.886144 H\n0.253222 0.060953 0.514068 H\n0.746777 0.560953 0.985931 H\n0.746777 0.939046 0.485931 H\n0.135836 0.022752 0.386144 H\n0.223857 0.803774 0.372974 H\n0.776142 0.303774 0.127025 H\n0.776142 0.196225 0.627025 H\n0.223857 0.696225 0.872974 H\n0.461808 0.752494 0.370648 H\n0.253222 0.439046 0.014068 H\n0.538192 0.252494 0.129351 H\n0.878260 0.555757 0.376837 O\n0.797256 0.592536 0.065241 O\n0.797256 0.907464 0.565241 O\n0.202744 0.407464 0.934758 O\n0.350246 0.753788 0.417327 O\n0.649754 0.253788 0.082673 O\n0.871845 0.269134 0.389827 O\n0.350246 0.746211 0.917327 O\n0.128155 0.769134 0.110172 O\n0.871845 0.230865 0.889827 O\n0.128154 0.730865 0.610172 O\n0.121740 0.055757 0.123163 O\n0.202744 0.092536 0.434758 O\n0.649753 0.246212 0.582672 O\n0.979685 0.406321 0.211792 O\n0.340675 0.259576 0.212288 O\n0.020315 0.593678 0.788207 O\n0.979685 0.093679 0.711792 O\n0.352089 0.494089 0.155550 O\n0.647911 0.994089 0.344449 O\n0.647911 0.505910 0.844449 O\n0.352088 0.005910 0.655550 O\n0.659324 0.759575 0.287712 O\n0.659324 0.740424 0.787711 O\n0.340675 0.240424 0.712288 O\n0.377675 0.428940 0.375506 O\n0.622325 0.928939 0.124494 O\n0.622325 0.571060 0.624494 O\n0.377675 0.071060 0.875505 O\n0.878259 0.944242 0.876837 O\n0.020315 0.906321 0.288207 O\n0.121740 0.444243 0.623162 O\n",
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"volume": 791.8316770887195,
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"formula_full": "Na8 Cr4 H32 O32",
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{
"id": "jvasp-104021",
"created_at": "2022-09-04T14:37:03.363726Z",
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"structure_string": "H46 C30\n1.0\n5.890009 0.051363 0.668801\n2.497327 9.428760 0.044157\n-0.082068 -0.040624 10.384369\nH C\n46 30\ndirect\n0.774650 0.236297 0.086094 H\n0.738910 0.181929 0.745883 H\n0.501429 0.641159 0.011084 H\n0.498572 0.358841 0.988916 H\n0.249047 0.617251 0.105886 H\n0.750953 0.382749 0.894115 H\n0.480425 0.572178 0.299757 H\n0.519576 0.427822 0.700243 H\n0.614307 0.450791 0.170020 H\n0.385694 0.549209 0.829980 H\n0.261090 0.818071 0.254118 H\n0.916492 0.548789 0.264287 H\n0.889472 0.598115 0.101588 H\n0.897384 0.807041 0.238880 H\n0.102616 0.192959 0.761120 H\n0.654268 0.785143 0.342519 H\n0.345732 0.214857 0.657481 H\n0.655088 0.855825 0.053701 H\n0.344912 0.144175 0.946299 H\n0.525337 0.975178 0.184440 H\n0.474664 0.024822 0.815561 H\n0.083508 0.451211 0.735713 H\n0.312370 0.775488 0.705141 H\n0.110528 0.401885 0.898412 H\n0.253011 0.950284 0.647564 H\n0.687631 0.224512 0.294859 H\n0.225350 0.763703 0.913906 H\n0.176513 0.023390 0.307520 H\n0.823488 0.976610 0.692481 H\n0.331631 0.205245 0.188648 H\n0.044549 0.318813 0.193366 H\n0.955451 0.681187 0.806634 H\n0.305776 0.211093 0.429543 H\n0.694224 0.788907 0.570457 H\n0.252434 0.385918 0.371913 H\n0.668369 0.794755 0.811353 H\n0.817127 0.419520 0.423434 H\n0.182873 0.580480 0.576567 H\n0.962701 0.368227 0.562735 H\n0.037299 0.631773 0.437265 H\n0.665282 0.231426 0.534023 H\n0.334719 0.768574 0.465977 H\n0.954049 0.118788 0.528977 H\n0.045951 0.881212 0.471023 H\n0.747566 0.614082 0.628087 H\n0.746989 0.049716 0.352436 H\n0.816634 0.143925 0.342785 C\n0.183366 0.856075 0.657215 C\n0.341331 0.812711 0.152757 C\n0.658669 0.187289 0.847244 C\n0.407827 0.654716 0.109826 C\n0.592173 0.345285 0.890174 C\n0.204033 0.386550 0.799368 C\n0.428550 0.436325 0.799627 C\n0.795967 0.613450 0.200633 C\n0.736609 0.771059 0.241155 C\n0.161383 0.797479 0.523566 C\n0.263391 0.228941 0.758845 C\n0.571450 0.563675 0.200373 C\n0.838617 0.202521 0.476435 C\n0.967048 0.953577 0.875604 C\n0.941831 0.330974 0.465792 C\n0.820807 0.706848 0.618930 C\n0.179194 0.293152 0.381070 C\n0.841714 0.764849 0.753390 C\n0.158286 0.235151 0.246610 C\n0.945313 0.894791 0.743201 C\n0.054687 0.105209 0.256799 C\n0.126164 0.868639 0.952428 C\n0.873836 0.131361 0.047572 C\n0.032953 0.046423 0.124396 C\n0.836134 0.089478 0.924537 C\n0.163866 0.910522 0.075463 C\n0.567960 0.862670 0.153588 C\n0.058170 0.669026 0.534209 C\n0.432041 0.137330 0.846413 C\n",
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{
"id": "jvasp-98356",
"created_at": "2022-09-04T14:35:54.084293Z",
"updated_at": "2022-09-04T14:35:54.084310Z",
"structure_string": "Ba4 B8 S12 O52\n1.0\n17.216668 0.000000 0.000000\n0.000000 12.328108 0.000000\n0.000000 0.000000 4.439351\nBa B S O\n4 8 12 52\ndirect\n0.275564 0.750000 0.467287 Ba\n0.775564 0.750000 0.032713 Ba\n0.724436 0.250000 0.532713 Ba\n0.224436 0.250000 0.967287 Ba\n0.074511 0.647874 0.428982 B\n0.574511 0.852126 0.071018 B\n0.925490 0.147874 0.571018 B\n0.425489 0.352126 0.928982 B\n0.425489 0.147874 0.928982 B\n0.074511 0.852126 0.428982 B\n0.574511 0.647874 0.071018 B\n0.925490 0.352126 0.571018 B\n0.643971 0.559722 0.564569 S\n0.051635 0.250000 0.359975 S\n0.551635 0.250000 0.140025 S\n0.948365 0.750000 0.640025 S\n0.448365 0.750000 0.859975 S\n0.143970 0.940279 0.935430 S\n0.356030 0.059721 0.435430 S\n0.856030 0.440279 0.064569 S\n0.356030 0.440279 0.435430 S\n0.856030 0.059721 0.064569 S\n0.643971 0.940279 0.564569 S\n0.143970 0.559722 0.935430 S\n0.051224 0.250000 0.037385 O\n0.159613 0.448636 0.012010 O\n0.659613 0.051364 0.487990 O\n0.840388 0.948636 0.987990 O\n0.340388 0.551364 0.512010 O\n0.840388 0.551364 0.987990 O\n0.340388 0.948636 0.512010 O\n0.159613 0.051364 0.012010 O\n0.659613 0.448636 0.487990 O\n0.116245 0.560960 0.605934 O\n0.616245 0.939040 0.894066 O\n0.426494 0.103389 0.609871 O\n0.383755 0.439040 0.105934 O\n0.883755 0.439040 0.394066 O\n0.383755 0.060960 0.105934 O\n0.116245 0.939040 0.605934 O\n0.616245 0.560960 0.894066 O\n0.073506 0.603389 0.109871 O\n0.573506 0.896611 0.390129 O\n0.926494 0.103389 0.890129 O\n0.426494 0.396611 0.609871 O\n0.926494 0.396611 0.890129 O\n0.551224 0.250000 0.462614 O\n0.883755 0.060960 0.394066 O\n0.948776 0.750000 0.962614 O\n0.709952 0.866956 0.529089 O\n0.129713 0.250000 0.484489 O\n0.111912 0.750000 0.459097 O\n0.611912 0.750000 0.040903 O\n0.888088 0.250000 0.540902 O\n0.388088 0.250000 0.959097 O\n0.491432 0.649785 0.985061 O\n0.991432 0.850215 0.514938 O\n0.508568 0.149785 0.014938 O\n0.008568 0.350215 0.485061 O\n0.508568 0.350215 0.014938 O\n0.008568 0.149785 0.485061 O\n0.491432 0.850215 0.985061 O\n0.991432 0.649785 0.514938 O\n0.209952 0.633044 0.970911 O\n0.073506 0.896611 0.109871 O\n0.790048 0.133044 0.029089 O\n0.290048 0.366956 0.470911 O\n0.790048 0.366956 0.029089 O\n0.290048 0.133044 0.470911 O\n0.209952 0.866956 0.970911 O\n0.709952 0.633044 0.529089 O\n0.370287 0.750000 0.984489 O\n0.870287 0.750000 0.515511 O\n0.629713 0.250000 0.015511 O\n0.448776 0.750000 0.537385 O\n0.573506 0.603389 0.390129 O\n",
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{
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"structure_string": "K2 Mn12 P14 O48\n1.0\n5.380311 0.005261 0.000000\n-1.948399 6.283785 0.000000\n0.000000 0.000000 26.737467\nK Mn P O\n2 12 14 48\ndirect\n0.780765 0.376445 0.750000 K\n0.219235 0.623555 0.250000 K\n0.622870 0.278037 0.316655 Mn\n0.687627 0.684858 0.044670 Mn\n0.312373 0.315143 0.544670 Mn\n0.312373 0.315143 0.955331 Mn\n0.687627 0.684858 0.455331 Mn\n0.377130 0.721964 0.816655 Mn\n0.708679 0.086189 0.598061 Mn\n0.708679 0.086189 0.901939 Mn\n0.291321 0.913812 0.401939 Mn\n0.622870 0.278037 0.183345 Mn\n0.377130 0.721964 0.683346 Mn\n0.291321 0.913812 0.098061 Mn\n0.752067 0.806059 0.167840 P\n0.247933 0.193942 0.667840 P\n0.247933 0.193942 0.832160 P\n0.752067 0.806059 0.332160 P\n0.044816 0.092470 0.250000 P\n0.789977 0.204589 0.024437 P\n0.955184 0.907531 0.750000 P\n0.210022 0.795411 0.975563 P\n0.789977 0.204589 0.475563 P\n0.185769 0.383507 0.110068 P\n0.814231 0.616493 0.610068 P\n0.814231 0.616493 0.889932 P\n0.185769 0.383507 0.389932 P\n0.210022 0.795411 0.524437 P\n0.361272 0.606107 0.095925 O\n0.046280 0.292343 0.441928 O\n0.953720 0.707657 0.941928 O\n0.953720 0.707657 0.558072 O\n0.638728 0.393894 0.595926 O\n0.627562 0.995074 0.451958 O\n0.372438 0.004927 0.548042 O\n0.330108 0.217789 0.250000 O\n0.046280 0.292343 0.058072 O\n0.372438 0.004927 0.951958 O\n0.891503 0.794523 0.118562 O\n0.349423 0.232582 0.122524 O\n0.003082 0.937188 0.296865 O\n-0.003082 0.062812 0.796865 O\n-0.003082 0.062812 0.703136 O\n0.003082 0.937188 0.203136 O\n0.635873 0.596341 0.305440 O\n0.364127 0.403660 0.805440 O\n0.364127 0.403660 0.694560 O\n0.635873 0.596341 0.194560 O\n0.565143 0.943169 0.333760 O\n0.434857 0.056832 0.833760 O\n0.434857 0.056832 0.666241 O\n0.565143 0.943169 0.166241 O\n0.891503 0.794523 0.381438 O\n0.108497 0.205477 0.881438 O\n0.108497 0.205477 0.618562 O\n0.151536 0.782674 0.750000 O\n0.361272 0.606107 0.404075 O\n0.848464 0.217327 0.250000 O\n0.669892 0.782212 0.750000 O\n0.650576 0.767419 0.622524 O\n0.650576 0.767419 0.877477 O\n0.349423 0.232582 0.377476 O\n0.989719 0.386079 0.150150 O\n0.010281 0.613921 0.650150 O\n0.010281 0.613921 0.849850 O\n0.989719 0.386079 0.349850 O\n0.640373 0.369786 0.478157 O\n0.359627 0.630214 0.978157 O\n0.359627 0.630214 0.521843 O\n0.640373 0.369786 0.021843 O\n0.910816 0.173879 0.526083 O\n0.089184 0.826122 0.026083 O\n0.089184 0.826122 0.473917 O\n0.910816 0.173879 0.973918 O\n0.627562 0.995074 0.048042 O\n0.638728 0.393894 0.904075 O\n",
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