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{
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{
"id": "jvasp-48398",
"created_at": "2022-09-04T14:36:19.002902Z",
"updated_at": "2022-09-04T14:36:19.002928Z",
"structure_string": "Co6 O8 F4\n1.0\n4.426111 -0.067511 -0.071745\n0.391357 5.231681 -0.099842\n0.465147 0.518374 7.290231\nCo O F\n6 8 4\ndirect\n0.474412 0.484695 0.991195 Co\n0.525590 0.181970 0.342138 Co\n0.500001 0.833332 0.666666 Co\n0.000001 0.333332 0.666667 Co\n0.985331 0.651994 0.331435 Co\n0.014671 0.014671 0.001898 Co\n0.184282 0.299413 0.897000 O\n0.303102 0.800674 0.899086 O\n0.310403 0.469574 0.234397 O\n0.318535 0.139429 0.569358 O\n0.689600 0.197094 0.098936 O\n0.681465 0.527234 0.763974 O\n0.815721 0.367253 0.436333 O\n0.696899 0.865989 0.434246 O\n0.200744 0.971157 0.245345 F\n0.798300 0.019358 0.761067 F\n0.799258 0.695510 0.087988 F\n0.201700 0.647308 0.572266 F\n",
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{
"id": "jvasp-86626",
"created_at": "2022-09-04T14:36:18.444100Z",
"updated_at": "2022-09-04T14:36:18.444119Z",
"structure_string": "Sc1 Cr2 Ag1 H4 O10\n1.0\n5.626055 0.004443 -0.028490\n-2.800996 4.923245 -2.129153\n-0.012480 -0.033934 7.320560\nSc Cr Ag H O\n1 2 1 4 10\ndirect\n0.000000 0.000000 0.000000 Sc\n0.637338 0.236744 0.317790 Cr\n0.362663 0.763257 0.682210 Cr\n0.000000 0.000000 0.500000 Ag\n0.240193 0.490953 0.955677 H\n0.702708 0.436454 0.800378 H\n0.759807 0.509048 0.044324 H\n0.297292 0.563547 0.199623 H\n0.167363 0.918448 0.742528 O\n0.779378 0.580335 0.938814 O\n0.220622 0.419666 0.061187 O\n0.608387 0.298043 0.548987 O\n0.832637 0.081553 0.257473 O\n0.677713 0.966965 0.828898 O\n0.322288 0.033036 0.171103 O\n0.211403 0.475646 0.712303 O\n0.788597 0.524355 0.287698 O\n0.391614 0.701958 0.451014 O\n",
"nsites": 18,
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"elements": [
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"Cr",
"Ag",
"H",
"O"
],
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"density_atomic": 0.08891153578253475,
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"volume_molar": 6.773182700082157,
"formula_full": "Sc1 Cr2 Ag1 H4 O10",
"formula_reduced": "ScCr2Ag(H2O5)2",
"formula_anonymous": "ABC2D4E10",
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{
"id": "jvasp-98767",
"created_at": "2022-09-04T14:36:18.868854Z",
"updated_at": "2022-09-04T14:36:18.868870Z",
"structure_string": "Ca12 Si6 H4 O26\n1.0\n6.780864 -0.004918 -0.899958\n-1.015486 6.862227 -0.100765\n-0.001768 -0.034938 12.905118\nCa Si H O\n12 6 4 26\ndirect\n0.684833 0.811687 0.125261 Ca\n0.809163 0.796964 0.513137 Ca\n0.434222 0.965121 0.676932 Ca\n0.108996 0.526492 0.709273 Ca\n0.921500 0.803754 0.898667 Ca\n0.078498 0.196246 0.101332 Ca\n0.190835 0.203036 0.486862 Ca\n0.891002 0.473508 0.290727 Ca\n0.404096 0.521862 0.295811 Ca\n0.565777 0.034879 0.323067 Ca\n0.595902 0.478138 0.704188 Ca\n0.315165 0.188313 0.874739 Ca\n0.715425 0.301097 0.509186 Si\n0.810839 0.283165 0.884205 Si\n0.189160 0.716835 0.115795 Si\n0.612352 0.288939 0.097913 Si\n0.387646 0.711061 0.902086 Si\n0.284574 0.698903 0.490814 Si\n0.199838 0.026311 0.271058 H\n0.061275 0.110621 0.675991 H\n0.800161 0.973689 0.728941 H\n0.938724 0.889379 0.324008 H\n0.846381 0.128680 0.486002 O\n0.235055 0.160425 0.299497 O\n0.255251 0.845535 0.822337 O\n0.185467 0.202329 0.684541 O\n0.521444 0.217111 0.566802 O\n0.013185 0.853011 0.089955 O\n0.478555 0.782889 0.433197 O\n0.986813 0.146989 0.910045 O\n0.112708 0.511391 0.169494 O\n0.748769 0.337681 0.000499 O\n0.611041 0.811872 0.948011 O\n0.163870 0.512320 0.417057 O\n0.836128 0.487680 0.582942 O\n0.386018 0.508875 0.834908 O\n0.383454 0.818176 0.196106 O\n0.251230 0.662319 0.999500 O\n0.613981 0.491125 0.165092 O\n0.640294 0.371793 0.390876 O\n0.764943 0.839575 0.700503 O\n0.616545 0.181824 0.803894 O\n0.359705 0.628207 0.609123 O\n0.887290 0.488609 0.830506 O\n0.153617 0.871320 0.513998 O\n0.744747 0.154465 0.177663 O\n0.814531 0.797671 0.315459 O\n0.388958 0.188128 0.051989 O\n",
"nsites": 48,
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"elements": [
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"O"
],
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"density": 2.958002393136372,
"density_atomic": 0.07995102203515661,
"volume": 600.3675597654413,
"volume_molar": 7.532287401344168,
"formula_full": "Ca12 Si6 H4 O26",
"formula_reduced": "Ca6Si3H2O13",
"formula_anonymous": "A2B3C6D13",
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{
"id": "jvasp-86248",
"created_at": "2022-09-04T14:36:19.215531Z",
"updated_at": "2022-09-04T14:36:19.215556Z",
"structure_string": "Nb2 I10\n1.0\n7.042229 -0.005882 -0.111834\n-3.426944 6.361124 -2.486079\n0.002807 0.015882 10.384801\nNb I\n2 10\ndirect\n0.107525 0.223512 0.223818 Nb\n0.892476 0.776488 0.776182 Nb\n0.871851 0.389183 0.149644 I\n0.750634 0.809122 0.046225 I\n0.317956 0.004136 0.250233 I\n0.682045 0.995863 0.749767 I\n0.249366 0.190877 0.953775 I\n0.128149 0.610816 0.850356 I\n0.463022 0.593807 0.337662 I\n0.924070 0.187831 0.443340 I\n0.536979 0.406192 0.662338 I\n0.075931 0.812168 0.556660 I\n",
"nsites": 12,
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"elements": [
"Nb",
"I"
],
"chemical_system": "I-Nb",
"density": 5.192250310250554,
"density_atomic": 0.025790949092941287,
"volume": 465.27950393590885,
"volume_molar": 23.349822212041808,
"formula_full": "Nb2 I10",
"formula_reduced": "NbI5",
"formula_anonymous": "AB5",
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"spacegroup": 2
},
{
"id": "jvasp-48693",
"created_at": "2022-09-04T14:36:19.107497Z",
"updated_at": "2022-09-04T14:36:19.107533Z",
"structure_string": "Na6 Mn2 O6\n1.0\n5.670593 -0.024424 -0.033054\n-0.121870 5.882123 0.042216\n-0.136724 -2.705240 5.855122\nNa Mn O\n6 2 6\ndirect\n0.938047 0.772004 0.555423 Na\n0.871893 0.767777 0.019078 Na\n0.560852 0.246983 0.237329 Na\n0.439148 0.753018 0.762672 Na\n0.128107 0.232224 0.980923 Na\n0.061953 0.227997 0.444578 Na\n0.613145 0.206639 0.693589 Mn\n0.386855 0.793362 0.306413 Mn\n0.745881 0.092906 0.892068 O\n0.759182 0.473327 0.664438 O\n0.694543 0.940965 0.359967 O\n0.305457 0.059035 0.640034 O\n0.240818 0.526674 0.335563 O\n0.254119 0.907095 0.107933 O\n",
"nsites": 14,
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"elements": [
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"Mn",
"O"
],
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"density": 2.914433443915665,
"density_atomic": 0.07146825513029714,
"volume": 195.8911683862428,
"volume_molar": 8.426315640448689,
"formula_full": "Na6 Mn2 O6",
"formula_reduced": "Na3MnO3",
"formula_anonymous": "AB3C3",
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"spacegroup": 2
},
{
"id": "jvasp-98158",
"created_at": "2022-09-04T14:36:19.368073Z",
"updated_at": "2022-09-04T14:36:19.368085Z",
"structure_string": "Fe3 Pb8 F24\n1.0\n9.755077 2.713692 -2.700237\n-9.710386 2.815096 2.738474\n0.010565 0.022971 9.414152\nFe Pb F\n3 8 24\ndirect\n0.000000 0.000000 0.000000 Fe\n0.453212 0.540548 0.249665 Fe\n0.546788 0.459452 0.750334 Fe\n0.912730 0.081791 0.565209 Pb\n0.825433 0.176628 0.102224 Pb\n0.174567 0.823372 0.897775 Pb\n0.087270 0.918209 0.434790 Pb\n0.360848 0.625505 0.831548 Pb\n0.725409 0.283714 0.635379 Pb\n0.274591 0.716287 0.364621 Pb\n0.639153 0.374495 0.168451 Pb\n0.232729 0.153289 0.875141 F\n0.947276 0.125222 0.871649 F\n0.052725 0.874778 0.128350 F\n0.607752 0.501664 0.343250 F\n0.392248 0.498337 0.656749 F\n0.598423 0.775329 0.371837 F\n0.401578 0.224671 0.628162 F\n0.278574 0.301676 0.098486 F\n0.721426 0.698324 0.901513 F\n0.767271 0.846711 0.124858 F\n0.887066 0.245400 0.357220 F\n0.308660 0.583893 0.122703 F\n0.155308 0.239305 0.366261 F\n0.844692 0.760695 0.633738 F\n0.691340 0.416107 0.877296 F\n0.516074 0.972792 0.868631 F\n0.926959 0.558577 0.383009 F\n0.073042 0.441423 0.616990 F\n0.430010 0.070184 0.390009 F\n0.569991 0.929816 0.609990 F\n0.984071 0.530833 0.124948 F\n0.015929 0.469167 0.875051 F\n0.112935 0.754600 0.642779 F\n0.483927 0.027208 0.131368 F\n",
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"volume": 506.7463007896386,
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"formula_full": "Fe3 Pb8 F24",
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{
"id": "jvasp-87944",
"created_at": "2022-09-04T14:36:20.018611Z",
"updated_at": "2022-09-04T14:36:20.018629Z",
"structure_string": "Ca2 Mg1 P2 H4 O10\n1.0\n5.415653 -0.008383 -0.693504\n-2.072962 5.079739 -1.721537\n0.003400 -0.017527 6.812464\nCa Mg P H O\n2 1 2 4 10\ndirect\n0.652189 0.299831 0.761797 Ca\n0.347810 0.700169 0.238202 Ca\n0.000000 0.000000 0.000000 Mg\n0.666204 0.335005 0.245041 P\n0.333796 0.664995 0.754958 P\n0.851128 0.872478 0.601118 H\n0.919151 0.830267 0.316583 H\n0.080849 0.169734 0.683416 H\n0.148872 0.127522 0.398881 H\n0.594045 0.746828 0.930092 O\n0.897593 0.336032 0.130300 O\n0.102407 0.663968 0.869700 O\n0.930311 0.048546 0.722173 O\n0.363317 0.840333 0.622254 O\n0.720302 0.624895 0.385743 O\n0.279698 0.375105 0.614256 O\n0.069689 0.951454 0.277826 O\n0.405955 0.253173 0.069908 O\n0.636683 0.159667 0.377746 O\n",
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"elements": [
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"density_atomic": 0.10154094906381136,
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"formula_full": "Ca2 Mg1 P2 H4 O10",
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},
{
"id": "jvasp-87971",
"created_at": "2022-09-04T14:36:19.937361Z",
"updated_at": "2022-09-04T14:36:19.937389Z",
"structure_string": "K16 Zn4 O12\n1.0\n6.961146 -0.042070 0.069427\n2.896021 8.106026 1.886813\n0.026860 0.012073 10.897112\nK Zn O\n16 4 12\ndirect\n0.162491 0.877611 0.621508 K\n0.900387 0.864593 0.203322 K\n0.837509 0.122389 0.378492 K\n0.223405 0.342494 0.009784 K\n0.622053 0.082519 0.883473 K\n0.377128 0.087178 0.336629 K\n0.622872 0.912822 0.663371 K\n0.022642 0.438723 0.294284 K\n0.977359 0.561277 0.705716 K\n0.489972 0.537266 0.801681 K\n0.510028 0.462735 0.198318 K\n0.690398 0.355949 0.587550 K\n0.776595 0.657506 0.990216 K\n0.377947 0.917481 0.116527 K\n0.309602 0.644051 0.412449 K\n0.099614 0.135407 0.796678 K\n0.833040 0.230221 0.060144 Zn\n0.166961 0.769779 0.939855 Zn\n0.284633 0.282136 0.563435 Zn\n0.715368 0.717864 0.436565 Zn\n0.061490 0.160453 0.181964 O\n0.938511 0.839547 0.818035 O\n0.352040 0.317915 0.722812 O\n0.395177 0.844617 0.889302 O\n0.604823 0.155383 0.110698 O\n0.148834 0.631104 0.098451 O\n0.851167 0.368896 0.901549 O\n0.446584 0.316973 0.422210 O\n0.553417 0.683027 0.577790 O\n0.071316 0.199771 0.533200 O\n0.928684 0.800230 0.466800 O\n0.647960 0.682085 0.277188 O\n",
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"elements": [
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"density": 2.908955284851587,
"density_atomic": 0.05194399473381372,
"volume": 616.0481142042224,
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"formula_full": "K16 Zn4 O12",
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"formula_anonymous": "AB3C4",
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"spacegroup": 2
},
{
"id": "jvasp-98637",
"created_at": "2022-09-04T14:36:20.046298Z",
"updated_at": "2022-09-04T14:36:20.046318Z",
"structure_string": "K8 P8 H8 O28\n1.0\n11.259768 0.062741 1.105393\n1.098459 7.699045 0.331774\n0.015304 0.145022 8.283445\nK P H O\n8 8 8 28\ndirect\n0.930068 0.383603 0.710326 K\n0.069932 0.616396 0.289673 K\n0.049828 0.817139 0.756489 K\n0.950172 0.182860 0.243510 K\n0.560841 0.210516 0.570728 K\n0.439159 0.789483 0.429270 K\n0.566407 0.651252 0.815006 K\n0.433594 0.348747 0.184993 K\n0.700844 0.978752 0.207016 P\n0.299156 0.021247 0.792982 P\n0.715918 0.490058 0.377469 P\n0.284082 0.509941 0.622530 P\n0.780929 0.804964 0.517263 P\n0.187455 0.352379 0.940318 P\n0.219071 0.195035 0.482735 P\n0.812545 0.647620 0.059680 P\n0.460697 0.835814 0.103136 H\n0.349185 0.775437 0.038147 H\n0.650816 0.224562 0.961852 H\n0.539303 0.164185 0.896863 H\n0.838410 0.077589 0.908898 H\n0.194631 0.972227 0.259480 H\n0.805370 0.027772 0.740519 H\n0.161590 0.922410 0.091100 H\n0.070361 0.284579 0.967358 O\n0.132123 0.925016 0.207330 O\n0.867877 0.074983 0.792669 O\n0.756972 0.113032 0.100092 O\n0.243028 0.886967 0.899907 O\n0.575037 0.024979 0.282883 O\n0.424963 0.975020 0.717116 O\n0.596704 0.479005 0.319323 O\n0.403296 0.520994 0.680676 O\n0.775403 0.344423 0.480450 O\n0.224597 0.655577 0.519548 O\n0.929640 0.715420 0.032640 O\n0.769422 0.545343 0.937128 O\n0.691202 0.669916 0.479411 O\n0.903317 0.712636 0.544907 O\n0.096683 0.287363 0.455092 O\n0.709550 0.918747 0.642393 O\n0.290450 0.081252 0.357605 O\n0.795191 0.914830 0.342733 O\n0.204809 0.085169 0.657266 O\n0.701425 0.803986 0.108320 O\n0.298575 0.196013 0.891679 O\n0.817609 0.533493 0.234480 O\n0.182391 0.466506 0.765519 O\n0.579127 0.266409 0.902565 O\n0.308798 0.330083 0.520588 O\n0.230578 0.454656 0.062870 O\n0.420873 0.733590 0.097433 O\n",
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"formula_full": "K8 P8 H8 O28",
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{
"id": "jvasp-95595",
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{
"id": "jvasp-98491",
"created_at": "2022-09-04T14:36:20.774214Z",
"updated_at": "2022-09-04T14:36:20.774229Z",
"structure_string": "Sn2 P2 Cl18\n1.0\n6.923251 -0.019140 -0.693271\n-1.082173 8.753604 -1.580833\n-0.008309 0.058880 9.460873\nSn P Cl\n2 2 18\ndirect\n0.381455 0.361956 0.316148 Sn\n0.618545 0.638044 0.683852 Sn\n0.047832 0.186409 0.777030 P\n0.952168 0.813591 0.222970 P\n0.625237 0.411451 0.792549 Cl\n0.158946 0.904945 0.125007 Cl\n0.841054 0.095055 0.874993 Cl\n0.741570 0.944193 0.232288 Cl\n0.258430 0.055807 0.767712 Cl\n0.059497 0.800784 0.419741 Cl\n0.940503 0.199215 0.580259 Cl\n0.150911 0.389334 0.886646 Cl\n0.849089 0.610666 0.113354 Cl\n0.724186 0.483006 0.446780 Cl\n0.483763 0.774621 0.889111 Cl\n0.516237 0.225378 0.110889 Cl\n0.960836 0.718141 0.763642 Cl\n0.039164 0.281858 0.236358 Cl\n0.583522 0.847398 0.555124 Cl\n0.416478 0.152602 0.444876 Cl\n0.374763 0.588549 0.207451 Cl\n0.275814 0.516994 0.553220 Cl\n",
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{
"id": "jvasp-88665",
"created_at": "2022-09-04T14:36:20.645937Z",
"updated_at": "2022-09-04T14:36:20.645953Z",
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}