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{
"id": "jvasp-3756",
"created_at": "2022-09-04T14:36:22.280808Z",
"updated_at": "2022-09-04T14:36:22.280825Z",
"structure_string": "Co1 H4 Br2 O2\n1.0\n3.739447 0.046836 -0.368942\n-0.652215 5.628243 -0.759588\n0.056100 0.039198 5.716593\nCo H Br O\n1 4 2 2\ndirect\n-0.000000 0.000000 -0.000000 Co\n0.845861 0.214958 0.614869 H\n0.154119 0.385187 0.785102 H\n0.845884 0.614814 0.214898 H\n0.154141 0.785042 0.385131 H\n0.437900 0.756289 0.756250 Br\n0.562102 0.243712 0.243750 Br\n0.000046 0.767045 0.232871 O\n-0.000047 0.232954 0.767128 O\n",
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{
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"structure_string": "Te4 Mo2 W1 Se2\n1.0\n3.488912 0.000000 0.000000\n-1.744456 3.018151 0.141786\n0.000000 1.043684 20.988232\nTe Mo W Se\n4 2 1 2\ndirect\n0.804462 0.608926 0.933232 Te\n0.587545 0.175091 0.584307 Te\n0.745339 0.490679 0.109331 Te\n0.528123 0.056247 0.761205 Te\n0.441567 0.883137 0.021297 Mo\n0.667246 0.334494 0.346894 Mo\n0.224480 0.448961 0.672800 W\n0.307864 0.615732 0.424453 Se\n0.359962 0.719926 0.269325 Se\n",
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"formula_full": "Te4 Mo2 W1 Se2",
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"formula_anonymous": "AB2C2D4",
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{
"id": "jvasp-103990",
"created_at": "2022-09-04T14:36:50.000781Z",
"updated_at": "2022-09-04T14:36:50.000803Z",
"structure_string": "Sn2 H8 C4 Cl4\n1.0\n3.960950 -0.000582 -0.002379\n-1.979375 5.898601 -1.563372\n0.004987 -0.052042 10.401862\nSn H C Cl\n2 8 4 4\ndirect\n0.974004 0.964871 0.728478 Sn\n0.966969 0.964889 0.228481 Sn\n0.152677 0.786663 0.411856 H\n0.330287 0.143687 0.045198 H\n0.610942 0.786123 0.911820 H\n0.788501 0.143063 0.545055 H\n0.257015 0.193855 0.550343 H\n0.911886 0.193613 0.050294 H\n0.029401 0.736282 0.906689 H\n0.684142 0.735787 0.406603 H\n0.944386 0.867089 0.418850 C\n-0.003269 0.062592 0.538086 C\n0.041726 0.062728 0.038119 C\n0.899482 0.867124 0.918868 C\n0.327734 0.662814 0.138060 Cl\n0.629692 0.266964 0.318917 Cl\n0.311402 0.662779 0.638081 Cl\n0.613376 0.266962 0.818860 Cl\n",
"nsites": 18,
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"elements": [
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"density_atomic": 0.07416705901788925,
"volume": 242.6953453238366,
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"formula_full": "Sn2 H8 C4 Cl4",
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{
"id": "jvasp-101971",
"created_at": "2022-09-04T14:36:59.017320Z",
"updated_at": "2022-09-04T14:36:59.017335Z",
"structure_string": "Sn2 H8 C4 Cl4\n1.0\n5.878644 0.000490 3.238969\n2.678568 6.062462 2.092291\n0.003532 -0.160203 6.948355\nSn H C Cl\n2 8 4 4\ndirect\n0.226090 0.749900 0.249938 Sn\n0.773892 0.249879 0.749924 Sn\n0.718534 0.649656 0.552031 H\n0.920215 0.850157 0.948014 H\n0.079781 0.149611 0.051828 H\n0.281461 0.350113 0.447813 H\n0.079251 0.552254 0.649787 H\n0.718467 0.052452 0.149832 H\n0.281527 0.947307 0.850021 H\n0.920745 0.447507 0.350067 H\n0.887934 0.496788 0.502939 C\n0.112058 0.502981 0.496910 C\n0.887800 0.003032 -0.003038 C\n0.112196 -0.003264 0.002886 C\n0.697385 0.057109 0.557209 Cl\n0.311882 0.442658 0.942636 Cl\n0.688104 0.557109 0.057214 Cl\n0.302616 0.942660 0.442640 Cl\n",
"nsites": 18,
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"elements": [
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{
"id": "jvasp-28520",
"created_at": "2022-09-04T14:36:49.983376Z",
"updated_at": "2022-09-04T14:36:49.983400Z",
"structure_string": "Mo1 W2 Se2 S4\n1.0\n3.235852 0.000001 0.000000\n-1.617925 2.799706 0.120304\n0.000003 1.061023 19.196226\nMo W Se S\n1 2 2 4\ndirect\n0.444721 0.889440 0.013255 Mo\n0.223297 0.446596 0.676824 W\n0.665289 0.330579 0.350884 W\n0.808037 0.616073 -0.075897 Se\n0.748057 0.496112 0.102424 Se\n0.304524 0.609044 0.432447 S\n0.584069 0.168140 0.595249 S\n0.529212 0.058424 0.758367 S\n0.359396 0.718791 0.269288 S\n",
"nsites": 9,
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"elements": [
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{
"id": "jvasp-103744",
"created_at": "2022-09-04T14:36:50.988994Z",
"updated_at": "2022-09-04T14:36:50.989017Z",
"structure_string": "Co1 H4 Cl2 O2\n1.0\n3.531260 0.081773 -0.356808\n-0.661240 5.403090 -0.789693\n0.100765 -0.062569 5.499106\nCo H Cl O\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.837126 0.220078 0.602598 H\n0.162876 0.397404 0.779923 H\n0.837124 0.602596 0.220079 H\n0.162876 0.779921 0.397404 H\n0.559316 0.240844 0.240844 Cl\n0.440684 0.759154 0.759155 Cl\n1.000000 0.760369 0.239630 O\n1.000001 0.239628 0.760372 O\n",
"nsites": 9,
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"elements": [
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],
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"density": 2.617757510174725,
"density_atomic": 0.08553731683356308,
"volume": 105.21723539109875,
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"formula_full": "Co1 H4 Cl2 O2",
"formula_reduced": "CoH4(ClO)2",
"formula_anonymous": "AB2C2D4",
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"spacegroup": 12
},
{
"id": "jvasp-100331",
"created_at": "2022-09-04T14:36:44.100290Z",
"updated_at": "2022-09-04T14:36:44.100317Z",
"structure_string": "Ti1 Bi2 O4 F2\n1.0\n3.738627 -0.025882 -7.283432\n-0.241338 3.730919 -7.283432\n0.024431 0.025882 8.186887\nTi Bi O F\n1 2 4 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.666897 0.666898 0.000001 Bi\n0.333103 0.333103 0.000000 Bi\n0.750000 0.250000 0.500001 O\n0.250000 0.750000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500001 O\n0.871728 0.871729 0.000001 F\n0.128272 0.128272 0.000000 F\n",
"nsites": 9,
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"volume": 115.5625275233232,
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"formula_full": "Ti1 Bi2 O4 F2",
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{
"id": "jvasp-98642",
"created_at": "2022-09-04T14:35:52.011345Z",
"updated_at": "2022-09-04T14:35:52.011363Z",
"structure_string": "Na6 Ga2 P4 H4 O18\n1.0\n7.677393 3.590018 -0.867649\n-7.677393 3.590018 0.867649\n0.020146 -0.000000 7.036580\nNa Ga P H O\n6 2 4 4 18\ndirect\n0.234250 0.234250 -0.000000 Na\n0.765750 0.765750 0.000000 Na\n0.386679 0.613322 0.288456 Na\n0.613322 0.386679 0.711544 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 -0.000000 Ga\n0.881474 0.118527 0.300773 P\n0.118527 0.881473 0.699227 P\n0.619271 0.380730 0.226740 P\n0.380730 0.619271 0.773261 P\n0.942331 0.057670 0.611930 H\n0.057670 0.942331 0.388070 H\n0.812252 0.187749 0.813792 H\n0.187749 0.812251 0.186208 H\n0.651691 0.991252 0.237879 O\n0.116541 0.883459 0.470315 O\n0.883459 0.116541 0.529685 O\n0.026561 0.973440 0.760958 O\n0.973440 0.026560 0.239042 O\n0.348310 0.008748 0.762121 O\n0.991253 0.651691 0.762121 O\n0.008748 0.348309 0.237879 O\n0.520466 0.479535 0.219802 O\n0.176380 0.467604 0.886061 O\n0.467604 0.176380 0.113939 O\n0.823621 0.532397 0.113939 O\n0.332929 0.667071 0.571232 O\n0.667071 0.332929 0.428768 O\n0.479535 0.520466 0.780199 O\n0.759471 0.240529 0.878970 O\n0.532397 0.823620 0.886061 O\n0.240530 0.759471 0.121030 O\n",
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"formula_full": "Na6 Ga2 P4 H4 O18",
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{
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"created_at": "2022-09-04T14:38:34.508645Z",
"updated_at": "2022-09-04T14:38:34.508675Z",
"structure_string": "Ba2 Cu1 Ag3 Sn2 S8\n1.0\n6.341872 -0.054008 1.089640\n2.205048 5.945294 1.049271\n-0.096324 -0.097562 10.610822\nBa Cu Ag Sn S\n2 1 3 2 8\ndirect\n0.995027 0.000600 0.001222 Ba\n0.506167 0.501041 0.497758 Ba\n0.923149 0.884201 0.414841 Cu\n0.583558 0.593004 0.093141 Ag\n0.092263 0.092918 0.587596 Ag\n0.403874 0.406747 0.906456 Ag\n0.756593 0.750540 0.746893 Sn\n0.241245 0.253619 0.252103 Sn\n0.756987 0.368776 0.765731 S\n0.224231 0.874800 0.276821 S\n0.537283 0.927703 0.936528 S\n0.040627 0.441138 0.440622 S\n0.626240 0.241596 0.234936 S\n0.139805 0.746636 0.733830 S\n0.065859 0.460504 0.062685 S\n0.607099 0.956174 0.548833 S\n",
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"formula_full": "Ba2 Cu1 Ag3 Sn2 S8",
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{
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"created_at": "2022-09-04T14:37:37.396996Z",
"updated_at": "2022-09-04T14:37:37.397022Z",
"structure_string": "Sr2 Sm1 Cu3 Pb2 O8\n1.0\n3.844858 0.000000 -0.000000\n-0.000000 3.844858 0.000000\n-0.000000 0.000000 15.976977\nSr Sm Cu Pb O\n2 1 3 2 8\ndirect\n0.000000 0.000000 0.778486 Sr\n0.000000 0.000000 0.221514 Sr\n0.000000 0.000000 0.000000 Sm\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.893164 Cu\n0.500000 0.500000 0.106836 Cu\n0.500000 0.500000 0.387390 Pb\n0.500000 0.500000 0.612610 Pb\n0.000000 0.500000 0.905031 O\n0.500000 0.000000 0.094969 O\n0.000000 0.500000 0.094969 O\n0.500000 0.000000 0.905031 O\n0.000000 0.000000 0.383571 O\n0.500000 0.500000 0.748878 O\n0.500000 0.500000 0.251122 O\n0.000000 0.000000 0.616429 O\n",
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{
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"created_at": "2022-09-04T14:37:56.479372Z",
"updated_at": "2022-09-04T14:37:56.479392Z",
"structure_string": "K3 Na1 P2 O6 F2\n1.0\n2.873224 -4.976570 0.000000\n2.873224 4.976570 -0.000000\n0.000000 0.000000 7.369548\nK Na P O F\n3 1 2 6 2\ndirect\n0.333332 0.666666 0.168517 K\n0.000000 0.000000 0.500000 K\n0.666666 0.333332 0.831483 K\n0.000000 0.000000 0.000000 Na\n0.666666 0.333332 0.255405 P\n0.333332 0.666666 0.744596 P\n0.370295 0.185147 0.206563 O\n0.814852 0.185147 0.206563 O\n0.185147 0.814852 0.793437 O\n0.629703 0.814852 0.793437 O\n0.185147 0.370295 0.793437 O\n0.814852 0.629703 0.206563 O\n0.666666 0.333332 0.480218 F\n0.333332 0.666666 0.519783 F\n",
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{
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"created_at": "2022-09-04T14:37:13.165835Z",
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"structure_string": "Sr3 Ca1 Cr2 S2 O5\n1.0\n3.917423 0.000000 0.000000\n0.000000 3.917423 0.000000\n-1.958711 -1.958711 14.205687\nSr Ca Cr S O\n3 1 2 2 5\ndirect\n0.500000 0.500000 -0.000000 Sr\n0.631114 0.631114 0.262229 Sr\n0.368886 0.368886 0.737772 Sr\n0.750000 0.250000 0.500000 Ca\n0.066680 0.066680 0.133360 Cr\n0.933320 0.933320 0.866640 Cr\n0.184196 0.184196 0.368393 S\n0.815803 0.815803 0.631607 S\n0.074840 0.574839 0.149678 O\n0.574986 0.074987 0.149973 O\n0.925013 0.425013 0.850027 O\n0.425160 0.925160 0.850322 O\n0.000000 0.000000 0.000000 O\n",
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}