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{
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"structure_string": "Ni4 H16 C8 S16 N8\n1.0\n7.032317 0.041532 0.000000\n0.006073 8.448827 0.000000\n0.000000 0.000000 12.732671\nNi H C S N\n4 16 8 16 8\ndirect\n0.861224 0.975495 0.873391 Ni\n0.638776 0.524505 0.373391 Ni\n0.138776 0.024505 0.126609 Ni\n0.361224 0.475495 0.626608 Ni\n0.514194 0.883351 0.853347 H\n0.309650 0.446884 0.912742 H\n0.014194 0.383351 0.646653 H\n0.190350 0.053116 0.412742 H\n0.682876 0.042878 0.487584 H\n0.866224 0.484305 0.736120 H\n0.633777 0.015695 0.236120 H\n0.182875 0.542879 0.012416 H\n0.809651 0.946884 0.587258 H\n0.985806 0.616649 0.353347 H\n0.485806 0.116649 0.146653 H\n0.817125 0.457122 0.987584 H\n0.690349 0.553116 0.087258 H\n0.317124 0.957122 0.512416 H\n0.133776 0.515695 0.263880 H\n0.366223 0.984306 0.763880 H\n0.604021 0.254125 0.261776 C\n0.191726 0.300869 0.025043 C\n0.395979 0.745875 0.738224 C\n0.808274 0.699131 0.974957 C\n0.691726 0.800869 0.474957 C\n0.104020 0.754126 0.238224 C\n0.308274 0.199131 0.525043 C\n0.895980 0.245874 0.761776 C\n0.282578 0.121500 0.985940 S\n0.782578 0.621500 0.514060 S\n0.506679 0.434498 0.228217 S\n0.051523 0.275922 0.133761 S\n0.448477 0.224078 0.633761 S\n0.493321 0.565502 0.771783 S\n0.993322 0.065503 0.728217 S\n0.948477 0.724078 0.866239 S\n0.258883 0.724588 0.627755 S\n0.217422 0.378500 0.485940 S\n0.717422 0.878500 0.014060 S\n0.006678 0.934498 0.271783 S\n0.741117 0.275412 0.372245 S\n0.241116 0.775413 0.127755 S\n0.758884 0.224587 0.872245 S\n0.551523 0.775922 0.366239 S\n0.575433 0.120564 0.210557 N\n0.225271 0.438012 0.978495 N\n0.075432 0.620565 0.289443 N\n0.924568 0.379435 0.710557 N\n0.274729 0.061988 0.478495 N\n0.424567 0.879436 0.789443 N\n0.725271 0.938012 0.521505 N\n0.774729 0.561988 0.021505 N\n",
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{
"id": "jvasp-32228",
"created_at": "2022-09-04T14:36:58.125478Z",
"updated_at": "2022-09-04T14:36:58.125502Z",
"structure_string": "Ni1 Sn1 H12 O6 F6\n1.0\n6.462344 0.025650 -0.667381\n-0.742464 6.419602 -0.667382\n0.022764 0.025650 6.496673\nNi Sn H O F\n1 1 12 6 6\ndirect\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Sn\n0.309486 0.654932 0.808624 H\n0.690513 0.345068 0.191376 H\n0.191376 0.690513 0.345068 H\n0.345067 0.191375 0.690513 H\n0.808624 0.309487 0.654932 H\n0.678191 0.898795 0.549582 H\n0.450418 0.321809 0.101205 H\n0.101205 0.450418 0.321809 H\n0.321808 0.101205 0.450418 H\n0.549582 0.678191 0.898795 H\n0.898795 0.549582 0.678191 H\n0.654932 0.808624 0.309487 H\n0.442166 0.594609 0.798262 O\n0.557833 0.405391 0.201738 O\n0.405391 0.201738 0.557833 O\n0.594609 0.798262 0.442166 O\n0.201738 0.557833 0.405391 O\n0.798261 0.442166 0.594609 O\n0.851178 0.067022 0.733764 F\n0.067022 0.733764 0.851179 F\n0.733764 0.851179 0.067023 F\n0.148821 0.932977 0.266236 F\n0.932977 0.266236 0.148821 F\n0.266235 0.148821 0.932977 F\n",
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{
"id": "jvasp-88338",
"created_at": "2022-09-04T14:35:42.196510Z",
"updated_at": "2022-09-04T14:35:42.196536Z",
"structure_string": "P4 H32 C8 N4 O16\n1.0\n-5.287343 5.287343 5.063998\n5.287343 -5.287343 5.063998\n5.287343 5.287343 -5.063998\nP H C N O\n4 32 8 4 16\ndirect\n0.946682 0.311270 0.745488 P\n0.565782 0.201194 0.254511 P\n0.798806 0.053318 0.364588 P\n0.688730 0.434218 0.635411 P\n0.760981 0.642234 0.159701 H\n0.482533 0.601281 0.840299 H\n0.486117 0.502861 0.304267 H\n0.198594 0.181849 0.695733 H\n0.818151 0.513883 0.016745 H\n0.497139 0.801405 0.983255 H\n0.130791 0.035702 0.879276 H\n0.398718 0.239019 0.881252 H\n0.964298 0.843575 0.095089 H\n0.089716 0.415632 0.170617 H\n0.245016 0.919098 0.829383 H\n0.080902 0.910284 0.325917 H\n0.584368 0.754984 0.674083 H\n0.156425 0.251514 0.120723 H\n0.357766 0.517467 0.118747 H\n0.748486 0.869209 0.904911 H\n0.251777 0.768370 0.265787 H\n0.548101 0.793941 0.394190 H\n0.399750 0.153910 0.605809 H\n0.846089 0.451899 0.245840 H\n0.206059 0.600249 0.754160 H\n0.316819 0.361038 0.446921 H\n0.502583 0.985989 0.734212 H\n0.130103 0.683181 0.044220 H\n0.914117 0.869897 0.553078 H\n0.086198 0.267119 0.348318 H\n0.918800 0.737880 0.651681 H\n0.262120 0.913802 0.180919 H\n0.732881 0.081200 0.819080 H\n0.231630 0.497417 0.483406 H\n0.014011 0.748223 0.516593 H\n0.638961 0.085883 0.955780 H\n0.612742 0.832384 0.810852 C\n0.021532 0.801889 0.189147 C\n0.198111 0.387258 0.219642 C\n0.167616 0.978468 0.780358 C\n0.873421 0.623790 0.152535 C\n0.279114 0.126579 0.750368 C\n0.376211 0.528745 0.249631 C\n0.471255 0.720885 0.847465 C\n0.210754 0.380046 0.385837 N\n0.994211 0.824917 0.614162 N\n0.175083 0.789246 0.169294 N\n0.619953 0.005789 0.830706 N\n0.336474 0.053450 0.628487 O\n0.424963 0.707988 0.371513 O\n0.827961 0.632686 0.757237 O\n0.875448 0.070722 0.242762 O\n0.367314 0.124552 0.195274 O\n0.929278 0.172039 0.804725 O\n0.495868 0.356723 0.602636 O\n0.755561 0.308755 0.696640 O\n0.643277 0.245914 0.139145 O\n0.106768 0.504131 0.860854 O\n0.612114 0.058921 0.303359 O\n0.691245 0.387886 0.446806 O\n0.941079 0.244439 0.553193 O\n0.946550 0.575037 0.283023 O\n0.754087 0.893232 0.397363 O\n0.292012 0.663525 0.716976 O\n",
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{
"id": "jvasp-88329",
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"structure_string": "P4 H16 N4 O8 F8\n1.0\n7.795155 0.000000 0.000000\n0.000000 6.521148 -0.000000\n0.000000 -0.000000 7.830911\nP H N O F\n4 16 4 8 8\ndirect\n0.618752 0.250000 0.826823 P\n0.118753 0.250000 0.673177 P\n0.381247 0.750000 0.173177 P\n0.881247 0.750000 0.326823 P\n0.543084 0.379806 0.325497 H\n0.956915 0.620194 0.825497 H\n0.456915 0.879806 0.674503 H\n0.956915 0.879806 0.825497 H\n0.456915 0.620194 0.674503 H\n0.043085 0.379806 0.174503 H\n0.543084 0.120194 0.325497 H\n0.043085 0.120194 0.174503 H\n0.269999 0.750000 0.707249 H\n0.230000 0.250000 0.207249 H\n0.730000 0.250000 0.292751 H\n0.860482 0.750000 0.987388 H\n0.360482 0.750000 0.512611 H\n0.139517 0.250000 0.012611 H\n0.639517 0.250000 0.487388 H\n0.769999 0.750000 0.792751 H\n0.615393 0.250000 0.357858 N\n0.115394 0.250000 0.142142 N\n0.384606 0.750000 0.642142 N\n0.884606 0.750000 0.857858 N\n0.118780 0.051986 0.767284 O\n0.618780 0.448014 0.732716 O\n0.881219 0.551986 0.232716 O\n0.381220 0.948014 0.267284 O\n0.118780 0.448014 0.767284 O\n0.381220 0.551986 0.267284 O\n0.618780 0.051986 0.732716 O\n0.881219 0.948014 0.232716 O\n0.531582 0.750000 0.036315 F\n0.774513 0.250000 0.957535 F\n0.274513 0.250000 0.542465 F\n0.225486 0.750000 0.042465 F\n0.725486 0.750000 0.457535 F\n0.468417 0.250000 0.963685 F\n0.968417 0.250000 0.536315 F\n0.031582 0.750000 0.463685 F\n",
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{
"id": "jvasp-111015",
"created_at": "2022-09-04T14:38:36.650590Z",
"updated_at": "2022-09-04T14:38:36.650614Z",
"structure_string": "Pr2 Fe1 As2 Ru1 O2\n1.0\n4.062465 0.000000 0.000000\n0.000000 4.062465 0.000000\n0.000000 -0.000000 8.472768\nPr Fe As Ru O\n2 1 2 1 2\ndirect\n0.500001 0.000000 0.857787 Pr\n-0.000000 0.500001 0.142213 Pr\n0.500001 0.500001 0.500000 Fe\n0.500001 0.000000 0.347873 As\n-0.000000 0.500001 0.652127 As\n0.000000 0.000000 0.500000 Ru\n0.500001 0.500001 -0.000000 O\n0.000000 0.000000 0.000000 O\n",
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{
"id": "jvasp-88071",
"created_at": "2022-09-04T14:35:59.569841Z",
"updated_at": "2022-09-04T14:35:59.569873Z",
"structure_string": "Pr2 P2 H10 C2 O14\n1.0\n6.699871 0.063684 -0.503124\n-0.272937 6.667030 -2.412910\n0.118396 0.048689 7.501889\nPr P H C O\n2 2 10 2 14\ndirect\n0.133050 0.228159 0.941345 Pr\n0.866950 0.771841 0.058655 Pr\n0.670042 0.251533 0.018074 P\n0.329958 0.748466 0.981926 P\n0.561877 0.164676 0.438712 H\n0.438123 0.835323 0.561289 H\n0.712962 0.665670 0.619891 H\n0.287038 0.334329 0.380109 H\n0.833978 0.479843 0.655761 H\n0.606324 0.280214 0.200249 H\n0.166022 0.520157 0.344240 H\n0.469644 0.242174 0.637780 H\n0.393675 0.719785 0.799751 H\n0.530356 0.757825 0.362220 H\n0.934533 0.089078 0.498265 C\n0.065467 0.910921 0.501735 C\n0.817253 0.425334 0.034711 O\n0.823859 0.066994 0.350458 O\n0.176141 0.933005 0.649543 O\n0.443358 0.227582 0.502742 O\n0.799258 0.622419 0.712129 O\n0.200742 0.377581 0.287872 O\n0.203407 0.939468 0.043159 O\n0.483828 0.239554 0.887653 O\n0.796593 0.060531 0.956842 O\n0.947289 0.243523 0.644964 O\n0.516172 0.760446 0.112348 O\n0.182747 0.574666 0.965289 O\n0.556642 0.772417 0.497258 O\n0.052711 0.756476 0.355036 O\n",
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{
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"created_at": "2022-09-04T14:38:26.668297Z",
"updated_at": "2022-09-04T14:38:26.668327Z",
"structure_string": "Pr4 Si2 C2 N4 O8\n1.0\n6.209773 0.047341 1.930967\n1.731380 6.490113 0.546917\n0.010911 -0.030583 6.789360\nPr Si C N O\n4 2 2 4 8\ndirect\n0.543767 0.680307 0.214091 Pr\n0.456233 0.319693 0.785910 Pr\n0.935950 0.762326 0.668562 Pr\n0.064050 0.237674 0.331439 Pr\n0.041598 0.704336 0.185808 Si\n0.958401 0.295664 0.814193 Si\n0.434973 0.820962 0.695789 C\n0.565026 0.179038 0.304212 C\n0.641822 0.297500 0.374122 N\n0.358177 0.702499 0.625879 N\n0.479188 0.068553 0.237116 N\n0.520812 0.931447 0.762885 N\n0.886245 0.131609 0.697158 O\n0.113755 0.868391 0.302843 O\n0.139926 0.387394 0.626908 O\n0.860074 0.612606 0.373093 O\n0.908707 0.777416 0.016078 O\n0.091293 0.222584 0.983923 O\n0.725314 0.483046 0.886429 O\n0.274686 0.516954 0.113571 O\n",
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{
"id": "jvasp-98412",
"created_at": "2022-09-04T14:35:47.700078Z",
"updated_at": "2022-09-04T14:35:47.700113Z",
"structure_string": "Rb4 Au4 C8 S8 N8\n1.0\n6.133351 -0.000000 1.132315\n2.992248 6.348219 0.969304\n-0.005404 0.124122 17.206524\nRb Au C S N\n4 4 8 8 8\ndirect\n0.190737 0.702650 0.938953 Rb\n0.832340 0.797350 0.561046 Rb\n0.167660 0.202650 0.438954 Rb\n0.809264 0.297350 0.061046 Rb\n0.665198 0.250000 0.750000 Au\n0.334802 0.750000 0.250000 Au\n0.163276 0.250000 0.750000 Au\n0.836725 0.750000 0.250000 Au\n0.712588 0.109381 0.356195 C\n0.287413 0.890619 0.643804 C\n0.408463 0.133283 0.913900 C\n0.455646 0.366716 0.586100 C\n0.178164 0.390619 0.143805 C\n0.821837 0.609381 0.856195 C\n0.591538 0.866717 0.086100 C\n0.544355 0.633284 0.413900 C\n0.991060 0.609875 0.769708 S\n0.659786 0.167304 0.887124 S\n0.629357 0.109875 0.269708 S\n0.370644 0.890125 0.730291 S\n0.340214 0.832696 0.112876 S\n0.008941 0.390125 0.230291 S\n0.714215 0.332695 0.612876 S\n0.285786 0.667305 0.387124 S\n0.709480 0.614720 0.919366 N\n0.770097 0.888355 0.064622 N\n0.290521 0.385280 0.080634 N\n0.723073 0.611645 0.435378 N\n0.756435 0.114720 0.419366 N\n0.243566 0.885280 0.580634 N\n0.276927 0.388354 0.564622 N\n0.229904 0.111645 0.935378 N\n",
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"elements": [
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"density": 3.9535132974440406,
"density_atomic": 0.047784572439924,
"volume": 669.6722051919838,
"volume_molar": 12.602688383517906,
"formula_full": "Rb4 Au4 C8 S8 N8",
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{
"id": "jvasp-112651",
"created_at": "2022-09-04T14:38:43.068332Z",
"updated_at": "2022-09-04T14:38:43.068354Z",
"structure_string": "Rb1 Ba3 Ga5 Se10 Cl2\n1.0\n7.843422 0.032790 -3.741626\n-1.846536 7.668806 -3.814266\n0.069311 -0.009561 9.957348\nRb Ba Ga Se Cl\n1 3 5 10 2\ndirect\n0.489089 0.353154 0.229889 Rb\n0.748483 0.874474 0.230277 Ba\n0.119556 0.508933 0.773511 Ba\n0.637312 0.236647 0.770061 Ba\n0.006897 0.002218 0.001125 Ga\n0.071103 0.474519 0.337635 Ga\n0.257759 0.852709 0.320859 Ga\n0.145177 0.935491 0.670294 Ga\n0.527747 0.735222 0.664808 Ga\n0.443387 0.953526 0.858097 Se\n0.045579 0.576068 0.139657 Se\n0.807733 0.716454 0.855468 Se\n0.042330 0.144887 0.851196 Se\n0.289440 0.936358 0.131079 Se\n0.167835 0.075379 0.511766 Se\n0.550811 0.823093 0.470438 Se\n0.931739 0.658583 0.496444 Se\n0.346778 0.447833 0.529011 Se\n0.865321 0.192778 0.153377 Se\n0.500311 0.507524 0.992881 Cl\n0.755605 0.244156 0.512123 Cl\n",
"nsites": 21,
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"elements": [
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],
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"formula_full": "Rb1 Ba3 Ga5 Se10 Cl2",
"formula_reduced": "RbBa3Ga5(Se5Cl)2",
"formula_anonymous": "AB2C3D5E10",
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},
{
"id": "jvasp-36727",
"created_at": "2022-09-04T14:38:05.201616Z",
"updated_at": "2022-09-04T14:38:05.201643Z",
"structure_string": "Rb2 Ba2 Si2 H2 O8\n1.0\n0.000000 5.940888 -0.024179\n8.175521 0.000000 0.000000\n0.000000 -2.849092 -5.297386\nRb Ba Si H O\n2 2 2 2 8\ndirect\n0.365541 0.229258 0.711683 Rb\n0.634461 0.729258 0.288318 Rb\n0.013470 0.484411 0.004912 Ba\n0.986531 0.984411 0.995089 Ba\n0.694809 0.245929 0.377653 Si\n0.305192 0.745928 0.622348 Si\n0.513292 0.009448 0.454748 H\n0.486709 0.509447 0.545253 H\n0.844463 0.241203 0.208919 O\n0.155538 0.741203 0.791082 O\n0.885914 0.236256 0.681703 O\n0.114088 0.736255 0.318298 O\n0.493011 0.399365 0.309684 O\n0.506990 0.899365 0.690317 O\n0.507795 0.071132 0.305247 O\n0.492206 0.571132 0.694754 O\n",
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"elements": [
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],
"chemical_system": "Ba-H-O-Rb-Si",
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"formula_reduced": "RbBaSiHO4",
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{
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],
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"formula_full": "Rb1 Be2 B1 O3 F2",
"formula_reduced": "RbBe2BO3F2",
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},
{
"id": "jvasp-90270",
"created_at": "2022-09-04T14:35:49.744635Z",
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"structure_string": "Rb1 Be2 B1 O3 F2\n1.0\n0.000000 -4.474434 0.000000\n-3.612381 2.237216 1.401757\n0.047379 0.000000 -7.019153\nRb Be B O F\n1 2 1 3 2\ndirect\n0.004943 0.000000 0.000000 Rb\n0.200345 0.390915 0.586387 Be\n0.809430 0.609085 0.413612 Be\n0.504894 -0.000000 0.500000 B\n0.813056 -0.000000 0.500000 O\n0.196716 0.691817 0.499984 O\n0.504898 0.308182 0.500015 O\n0.730449 0.451187 0.176837 F\n0.279262 0.548813 0.823162 F\n",
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"formula_reduced": "RbBe2BO3F2",
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]
}