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{
"id": "jvasp-112119",
"created_at": "2022-09-04T14:38:44.540783Z",
"updated_at": "2022-09-04T14:38:44.540806Z",
"structure_string": "Cd1 H20 C12 O4\n1.0\n4.006098 0.071004 0.098143\n0.895957 4.091261 -0.005047\n-0.291601 -0.036606 17.388322\nCd H C O\n1 20 12 4\ndirect\n0.183181 0.060792 0.854035 Cd\n0.622433 0.744684 0.515515 H\n0.728414 0.213586 0.589137 H\n0.560580 0.408328 0.049519 H\n0.178208 0.292066 0.164575 H\n0.743561 0.377127 0.192569 H\n0.364816 0.268153 0.303886 H\n0.932942 0.345698 0.333800 H\n0.552763 0.238959 0.444890 H\n0.120375 0.316794 0.474518 H\n0.006040 0.294617 0.027521 H\n0.290870 0.300024 0.616044 H\n0.075357 0.821736 0.092080 H\n0.637767 0.908204 0.118944 H\n0.245630 0.804960 0.233601 H\n0.813225 0.882786 0.263217 H\n0.433015 0.776051 0.374308 H\n0.001145 0.853581 0.404225 H\n0.805679 0.713488 0.658538 H\n0.360263 0.827159 0.680579 H\n0.187827 0.829674 0.543539 H\n0.723838 0.701828 0.964507 C\n0.788829 0.504077 0.037622 C\n0.862812 0.706751 0.106809 C\n0.955281 0.494553 0.178251 C\n0.037634 0.683563 0.248461 C\n0.140706 0.467338 0.318893 C\n0.503376 0.415028 0.601289 C\n0.328361 0.438186 0.459649 C\n0.410765 0.627216 0.529849 C\n0.577473 0.617718 0.670462 C\n0.642621 0.419963 0.743573 C\n0.225261 0.654400 0.389217 C\n0.465075 0.947380 0.963682 O\n0.437375 0.498239 0.800800 O\n0.901434 0.174456 0.744378 O\n0.929184 0.623499 0.907296 O\n",
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{
"id": "jvasp-11212",
"created_at": "2022-09-04T14:37:18.621862Z",
"updated_at": "2022-09-04T14:37:18.621871Z",
"structure_string": "K4 As4 Se8\n1.0\n6.509470 0.169400 -0.065717\n-2.014537 6.192250 -0.069593\n-2.290482 -3.233751 12.172634\nK As Se\n4 4 8\ndirect\n0.219649 0.218250 0.264484 K\n0.411574 0.899652 0.496829 K\n0.779507 0.658398 0.764484 K\n0.460898 0.850320 0.996828 K\n0.841362 0.603427 0.175136 As\n0.880102 0.458016 0.444165 As\n0.164684 0.280108 0.675139 As\n0.019272 0.318844 0.944164 As\n0.229669 0.692006 0.206929 Se\n0.673996 0.382893 0.976231 Se\n0.563408 0.451016 0.504761 Se\n0.724970 0.263557 0.241410 Se\n0.253264 0.668407 0.706926 Se\n0.944148 0.112732 0.476235 Se\n0.012268 0.002154 0.004763 Se\n0.824825 0.163719 0.741413 Se\n",
"nsites": 16,
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"elements": [
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"Se"
],
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"density": 3.6711727632014775,
"density_atomic": 0.03251941938923653,
"volume": 492.013704441961,
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"formula_full": "K4 As4 Se8",
"formula_reduced": "KAsSe2",
"formula_anonymous": "ABC2",
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"spacegroup": 9
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{
"id": "jvasp-112120",
"created_at": "2022-09-04T14:38:41.660279Z",
"updated_at": "2022-09-04T14:38:41.660304Z",
"structure_string": "Sn2 H8 C4 Cl4\n1.0\n4.382511 -0.003498 -0.365784\n-2.175407 5.612800 -1.495119\n-0.004159 0.044147 10.204196\nSn H C Cl\n2 8 4 4\ndirect\n0.002105 0.084060 0.276249 Sn\n0.044147 0.954256 0.759880 Sn\n0.803409 0.145389 0.588064 H\n0.055252 0.770974 0.970085 H\n0.991071 0.267353 0.066040 H\n0.242913 0.892955 0.448061 H\n0.362552 0.209604 0.523711 H\n0.681784 0.825047 0.947370 H\n0.364523 0.213262 0.088764 H\n0.683745 0.828739 0.512409 H\n0.888690 0.996995 0.558669 C\n0.157619 0.041341 0.477454 C\n0.948489 0.905064 0.962009 C\n0.097811 0.133249 0.074119 C\n0.592904 0.273070 0.836567 Cl\n0.267748 0.636453 0.686152 Cl\n0.778558 0.401886 0.349966 Cl\n0.453380 0.765244 0.199555 Cl\n",
"nsites": 18,
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"elements": [
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"volume": 251.24260953618523,
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"formula_full": "Sn2 H8 C4 Cl4",
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{
"id": "jvasp-112121",
"created_at": "2022-09-04T14:38:42.774105Z",
"updated_at": "2022-09-04T14:38:42.774136Z",
"structure_string": "Sn2 H8 C4 F4\n1.0\n4.290473 -0.142703 0.025204\n1.690745 4.084764 0.733509\n-0.078097 0.061539 9.827356\nSn H C F\n2 8 4 4\ndirect\n0.853086 0.365795 0.988911 Sn\n0.175558 0.104015 0.507894 Sn\n0.216533 0.922410 0.192936 H\n0.239139 0.434733 0.266267 H\n0.812103 0.547462 0.303888 H\n0.789493 0.035154 0.230552 H\n0.892095 0.608934 0.725947 H\n0.136573 0.860909 0.770868 H\n0.400196 0.087690 0.762461 H\n0.628458 0.382169 0.734338 H\n0.874256 0.374327 0.768290 C\n0.989523 0.126975 0.201603 C\n0.039108 0.342905 0.295208 C\n0.154400 0.095518 0.728511 C\n0.698957 0.989718 0.504530 F\n0.329703 0.480095 0.992207 F\n0.699961 0.854689 0.993569 F\n0.328759 0.615112 0.503262 F\n",
"nsites": 18,
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"density_atomic": 0.10319546517070276,
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"volume_molar": 5.835664144774541,
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{
"id": "jvasp-112122",
"created_at": "2022-09-04T14:38:44.065284Z",
"updated_at": "2022-09-04T14:38:44.065297Z",
"structure_string": "Sn2 H8 C4 F4\n1.0\n4.215579 0.271648 -1.056594\n-1.567870 5.868931 -1.300989\n0.241601 0.258922 7.102585\nSn H C F\n2 8 4 4\ndirect\n0.978834 0.628740 0.541511 Sn\n0.914130 0.109083 0.027609 Sn\n0.664590 0.232375 0.715440 H\n0.300989 0.566669 0.879680 H\n0.243356 0.321544 0.692650 H\n0.739187 0.466375 0.914411 H\n0.898714 0.026671 0.480699 H\n0.693325 0.757670 0.145742 H\n0.095990 0.750895 0.130940 H\n0.298106 -0.003562 0.468507 H\n0.123399 0.443434 0.764882 C\n0.849378 0.342271 0.836324 C\n0.045642 0.918696 0.415609 C\n0.939144 0.851044 0.194907 C\n0.783372 0.841331 0.773664 F\n0.485989 0.555755 0.453182 F\n0.895576 0.362159 0.289524 F\n0.398106 0.076092 0.990219 F\n",
"nsites": 18,
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{
"id": "jvasp-112123",
"created_at": "2022-09-04T14:38:44.083203Z",
"updated_at": "2022-09-04T14:38:44.083224Z",
"structure_string": "Sn2 H24 C12 F4\n1.0\n4.267401 0.001519 0.061819\n2.124223 4.519598 0.034977\n-0.251568 -0.012992 18.056916\nSn H C F\n2 24 12 4\ndirect\n0.089558 0.526413 0.468307 Sn\n0.550909 0.597532 0.968304 Sn\n0.396788 0.690068 0.108915 H\n0.852536 0.539229 0.096721 H\n0.869066 0.025728 0.087576 H\n0.420414 0.176733 0.103430 H\n0.538443 0.946202 0.603214 H\n0.332159 0.585685 0.596759 H\n0.027950 0.433499 0.608905 H\n0.125587 0.888293 0.710446 H\n0.822584 0.741373 0.725731 H\n0.667311 0.397141 0.713231 H\n0.342420 0.271221 0.721385 H\n0.835701 0.098321 0.587569 H\n0.500805 0.381862 0.225839 H\n0.949952 0.236259 0.210340 H\n0.542596 0.973562 0.347486 H\n0.882041 0.081031 0.338944 H\n0.003203 0.430086 0.329435 H\n0.901626 0.044070 0.838979 H\n0.322942 0.568806 0.336207 H\n0.455654 0.147681 0.847190 H\n0.367706 0.692810 0.829427 H\n0.825218 0.558296 0.836239 H\n0.550778 0.851453 0.221686 H\n0.000862 0.726691 0.213238 H\n0.855102 0.926900 0.699390 C\n0.655108 0.208449 0.115458 C\n0.065660 0.619896 0.584771 C\n0.804360 0.915188 0.615386 C\n0.620669 0.504134 0.084781 C\n0.612956 0.216922 0.736363 C\n0.646722 0.212645 0.821765 C\n0.797602 0.910767 0.321863 C\n0.766889 0.906443 0.236479 C\n0.603596 0.512429 0.851202 C\n0.056468 0.611975 0.351214 C\n0.718382 0.196816 0.199429 C\n0.013656 0.677397 0.967552 F\n0.631575 0.446587 0.467486 F\n0.307976 0.077058 0.470063 F\n0.322210 0.046907 0.969960 F\n",
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"density_atomic": 0.12059441167901361,
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"formula_full": "Sn2 H24 C12 F4",
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{
"id": "jvasp-112124",
"created_at": "2022-09-04T14:38:44.399085Z",
"updated_at": "2022-09-04T14:38:44.399111Z",
"structure_string": "H20 Pb1 C12 O4\n1.0\n4.062518 -0.188638 -0.299567\n-0.520637 4.482624 -0.154698\n0.203465 1.838311 16.614214\nH Pb C O\n20 1 12 4\ndirect\n0.637015 0.467581 0.376571 H\n0.983112 0.342436 0.470623 H\n0.110358 0.335903 0.924753 H\n0.503271 0.314497 0.973023 H\n0.356719 0.479242 0.790083 H\n0.763625 0.463844 0.830629 H\n0.591171 0.629994 0.651593 H\n-0.000436 0.624779 0.692439 H\n0.814360 0.792333 0.512954 H\n0.220602 0.779353 0.554424 H\n0.033923 -0.041036 0.373182 H\n0.427785 -0.086891 0.417030 H\n0.312941 0.889529 0.883352 H\n0.708485 0.849203 0.927151 H\n0.519826 0.022613 0.745929 H\n0.927077 0.013383 0.787251 H\n0.743004 0.178440 0.608385 H\n0.151493 0.172636 0.649105 H\n0.245977 0.491947 0.327673 H\n0.389129 0.322548 0.511109 H\n0.874374 0.902539 0.150623 Pb\n0.217568 0.577496 0.030152 C\n0.327269 0.471024 0.954012 C\n0.485566 0.725483 0.896817 C\n0.577305 0.615678 0.818187 C\n0.709566 0.874039 0.758777 C\n0.807633 0.771132 0.679906 C\n0.257934 0.079611 0.403831 C\n0.032563 0.929640 0.541729 C\n0.167419 0.188455 0.482753 C\n0.419782 0.333767 0.347036 C\n0.530706 0.227338 0.270990 C\n0.934909 0.031965 0.620706 C\n-0.017529 0.418926 0.067837 O\n0.765426 0.386805 0.233357 O\n0.389447 -0.027910 0.246629 O\n0.360482 0.831932 0.054724 O\n",
"nsites": 37,
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"elements": [
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"density_atomic": 0.1222547961096283,
"volume": 302.64661328150567,
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"formula_full": "H20 Pb1 C12 O4",
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{
"id": "jvasp-112125",
"created_at": "2022-09-04T14:38:41.706789Z",
"updated_at": "2022-09-04T14:38:41.706806Z",
"structure_string": "H16 Pb2 C12 O8\n1.0\n4.290578 0.114077 0.391140\n1.446163 7.646215 1.750649\n0.032281 0.035410 10.787550\nH Pb C O\n16 2 12 8\ndirect\n0.321520 0.834320 0.316276 H\n0.872302 0.124590 0.698588 H\n0.873023 0.625132 0.698322 H\n0.782904 0.357293 0.658893 H\n0.781968 0.857813 0.658889 H\n0.298057 0.855420 0.548529 H\n0.370029 0.124008 0.592088 H\n0.370500 0.623768 0.592178 H\n0.298382 0.355656 0.548507 H\n0.824043 0.835747 0.422403 H\n0.896201 0.103860 0.466085 H\n0.896548 0.604095 0.466063 H\n0.411679 0.102180 0.355720 H\n0.412657 0.601641 0.355723 H\n0.322244 0.334883 0.316003 H\n0.824506 0.335508 0.422495 H\n0.098076 0.479679 0.007217 Pb\n0.096540 0.979824 0.007386 Pb\n0.676387 0.240344 0.680367 C\n0.468849 0.248215 0.801056 C\n0.469345 0.747647 0.801203 C\n0.489065 0.236419 0.567173 C\n0.489093 0.736346 0.567194 C\n0.676406 0.740533 0.680322 C\n0.725229 0.711833 0.213396 C\n0.705484 0.723156 0.447397 C\n0.518173 0.219137 0.334231 C\n0.518173 0.718938 0.334277 C\n0.725717 0.211252 0.213546 C\n0.705496 0.223087 0.447418 C\n0.555909 0.632964 0.903793 O\n0.981644 0.595866 0.215282 O\n0.981318 0.094639 0.215810 O\n0.638657 0.826504 0.110803 O\n0.640342 0.325777 0.110761 O\n0.212951 0.863628 0.799321 O\n0.213243 0.364823 0.798806 O\n0.554245 0.133678 0.903833 O\n",
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"formula_full": "H16 Pb2 C12 O8",
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{
"id": "jvasp-112126",
"created_at": "2022-09-04T14:38:43.185858Z",
"updated_at": "2022-09-04T14:38:43.185874Z",
"structure_string": "H42 C22\n1.0\n6.025892 0.018949 0.253556\n2.905188 7.468771 0.507995\n-0.004236 -0.145276 10.463966\nH C\n42 22\ndirect\n0.539880 0.214857 0.486691 H\n0.228434 0.117528 0.616396 H\n0.621915 0.533161 0.318916 H\n0.378084 0.466838 0.681085 H\n0.366119 0.720087 0.275935 H\n0.633881 0.279912 0.724066 H\n0.567223 0.596359 0.155363 H\n0.432777 0.403641 0.844637 H\n0.017667 0.499844 0.120775 H\n0.771565 0.882472 0.383605 H\n0.227631 0.582527 0.041818 H\n0.040522 0.702085 0.167539 H\n0.959478 0.297914 0.832462 H\n0.098872 0.368734 0.362341 H\n0.901128 0.631265 0.637660 H\n0.040504 0.601315 0.372202 H\n0.959495 0.398685 0.627799 H\n0.289854 0.443227 0.448295 H\n0.710146 0.556772 0.551705 H\n0.772369 0.417473 0.958182 H\n0.538049 0.001440 0.641105 H\n0.982333 0.500156 0.879226 H\n0.346997 0.105218 0.770330 H\n0.461950 -0.001440 0.358896 H\n0.460120 0.785143 0.513309 H\n0.713561 0.340963 0.428490 H\n0.286439 0.659036 0.571510 H\n0.852308 0.112762 0.472258 H\n0.147692 0.887237 0.527743 H\n0.684808 0.687996 0.973480 H\n0.743078 0.956069 0.060230 H\n0.256921 0.043930 0.939771 H\n0.315191 0.312004 0.026521 H\n0.653002 0.894781 0.229671 H\n0.352615 0.911522 0.079718 H\n0.949386 0.062785 0.131132 H\n0.050614 0.937215 0.868869 H\n0.072502 0.019667 0.286232 H\n0.927498 0.980333 0.713769 H\n0.965156 0.240690 0.217654 H\n0.034844 0.759309 0.782347 H\n0.647385 0.088478 0.920282 H\n0.640563 0.970036 0.315505 C\n0.359437 0.029964 0.684495 C\n0.329020 0.467640 0.237015 C\n0.670980 0.532360 0.762985 C\n0.856244 0.433074 0.865328 C\n0.518271 0.415382 0.751657 C\n0.143755 0.566926 0.134672 C\n0.068827 0.884813 0.772935 C\n0.481728 0.584618 0.248344 C\n0.931173 0.115187 0.227065 C\n0.694114 0.211213 0.426463 C\n0.584281 0.049979 0.013469 C\n0.542307 0.780744 0.915615 C\n0.457693 0.219256 0.084385 C\n0.512121 0.725452 0.800068 C\n0.487879 0.274548 0.199932 C\n0.316754 0.852171 0.709533 C\n0.683246 0.147829 0.290467 C\n0.305886 0.788786 0.573538 C\n0.182983 0.469126 0.362745 C\n0.415719 0.950021 0.986531 C\n0.817017 0.530873 0.637255 C\n",
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{
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