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{
"id": "jvasp-28705",
"created_at": "2022-09-04T14:36:21.005729Z",
"updated_at": "2022-09-04T14:36:21.005758Z",
"structure_string": "Te4 Mo3 W1 Se2 S2\n1.0\n3.408276 -0.000000 0.000003\n-1.704138 2.951649 -0.000015\n0.000032 -0.000188 36.379015\nTe Mo W Se S\n4 3 1 2 2\ndirect\n0.333340 0.666673 0.330839 Te\n0.333339 0.666694 0.710019 Te\n0.333335 0.666659 0.227723 Te\n0.333346 0.666705 0.606490 Te\n0.333320 0.666634 0.096612 Mo\n0.333334 0.666670 0.468730 Mo\n0.666671 0.333332 0.279322 Mo\n0.666675 0.333365 0.658300 W\n0.666663 0.333326 0.423431 Se\n0.666672 0.333345 0.514004 Se\n0.666649 0.333288 0.055384 S\n0.666657 0.333311 0.137891 S\n",
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{
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"structure_string": "Y2 Cu6 Se4 Cl2 O16\n1.0\n6.343903 -0.000000 0.000000\n-0.000000 7.005545 0.000000\n0.000000 0.000000 9.522412\nY Cu Se Cl O\n2 6 4 2 16\ndirect\n0.250000 0.268314 0.250000 Y\n0.750000 0.731685 0.750000 Y\n0.500000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.750000 0.205899 0.750000 Cu\n0.250000 0.794101 0.250000 Cu\n0.000000 0.000000 0.500000 Cu\n0.250000 0.586024 0.562070 Se\n0.750000 0.413975 0.437930 Se\n0.750000 0.413975 0.062070 Se\n0.250000 0.586024 0.937930 Se\n0.250000 0.152666 0.750000 Cl\n0.750000 0.847333 0.250000 Cl\n0.962429 0.262445 0.410554 O\n0.537571 0.262445 0.410554 O\n0.462429 0.737554 0.910554 O\n0.750000 0.003615 0.611763 O\n0.250000 0.996384 0.388237 O\n0.037571 0.737554 0.910554 O\n0.962429 0.262445 0.089446 O\n0.250000 0.996384 0.111763 O\n0.037571 0.737554 0.589446 O\n0.462429 0.737554 0.589446 O\n0.537571 0.262445 0.089446 O\n0.750000 0.427292 0.619780 O\n0.250000 0.572708 0.119780 O\n0.750000 0.427292 0.880220 O\n0.750000 0.003615 0.888237 O\n0.250000 0.572708 0.380220 O\n",
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{
"id": "jvasp-96816",
"created_at": "2022-09-04T14:36:15.494047Z",
"updated_at": "2022-09-04T14:36:15.494080Z",
"structure_string": "Na3 Nd3 H6 S6 O27\n1.0\n6.972492 -0.000000 -0.000000\n-3.486246 6.038355 0.000000\n0.000000 0.000000 12.884591\nNa Nd H S O\n3 3 6 6 27\ndirect\n0.529221 0.529222 0.500000 Na\n0.470778 0.000000 0.833333 Na\n-0.000000 0.470779 0.166667 Na\n0.432926 0.000000 0.333333 Nd\n-0.000000 0.432927 0.666667 Nd\n0.567073 0.567074 0.000000 Nd\n0.043571 0.099855 0.372311 H\n0.099855 0.043571 0.627689 H\n0.943716 0.900146 0.294355 H\n0.956429 0.056284 0.961022 H\n0.900145 0.943717 0.705645 H\n0.056284 0.956430 0.038978 H\n0.545269 0.558283 0.244336 S\n0.441717 0.986987 0.577669 S\n0.013013 0.454731 0.911003 S\n0.986986 0.441717 0.422331 S\n0.558283 0.545270 0.755663 S\n0.454730 0.013013 0.088997 S\n0.388507 0.130048 0.511413 O\n0.869952 0.258460 0.844747 O\n0.167550 0.409401 0.970629 O\n0.241850 0.832450 0.637296 O\n0.132925 0.643385 0.838235 O\n0.643384 0.132925 0.161765 O\n0.121104 0.617886 0.346938 O\n0.617885 0.121105 0.653061 O\n0.510459 0.867076 0.504901 O\n0.832449 0.241850 0.362704 O\n0.496780 0.878896 0.013606 O\n0.758150 0.590600 0.696038 O\n0.077781 0.000000 0.333333 O\n0.590599 0.758151 0.303962 O\n0.356616 0.489541 0.171568 O\n0.867075 0.510459 0.495099 O\n0.503219 0.382115 0.319727 O\n0.382115 0.503220 0.680272 O\n0.409400 0.167551 0.029371 O\n0.130048 0.388508 0.488587 O\n0.878895 0.496781 0.986394 O\n0.922219 0.922220 0.000000 O\n0.611492 0.741541 0.821920 O\n-0.000000 0.077781 0.666667 O\n0.489541 0.356616 0.828432 O\n0.741540 0.611493 0.178080 O\n0.258459 0.869953 0.155253 O\n",
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"formula_full": "Na3 Nd3 H6 S6 O27",
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{
"id": "jvasp-99362",
"created_at": "2022-09-04T14:36:14.401498Z",
"updated_at": "2022-09-04T14:36:14.401524Z",
"structure_string": "Li4 Al4 Si4 H8 O20\n1.0\n4.762480 0.000000 0.000000\n0.000000 8.995440 0.000000\n0.000000 0.000000 11.620890\nLi Al Si H O\n4 4 4 8 20\ndirect\n0.388466 0.585308 0.188267 Li\n0.388466 0.914692 0.688267 Li\n0.888466 0.085308 0.311733 Li\n0.888466 0.414692 0.811733 Li\n0.363488 0.043547 0.142297 Al\n0.863488 0.956453 0.857703 Al\n0.363488 0.456453 0.642297 Al\n0.863488 0.543547 0.357703 Al\n0.772732 0.879505 0.114177 Si\n0.272732 0.379505 0.385822 Si\n0.272732 0.120495 0.885822 Si\n0.772732 0.620495 0.614177 Si\n0.873581 0.646888 0.949919 H\n0.373581 0.353112 0.050081 H\n0.683633 0.510704 0.986986 H\n0.183633 0.010704 0.513014 H\n0.683633 0.989296 0.486986 H\n0.183633 0.489296 0.013014 H\n0.873581 0.853112 0.449919 H\n0.373581 0.146888 0.550081 H\n0.029121 0.526924 0.676023 O\n0.029121 0.973076 0.176023 O\n0.218909 0.221363 0.309226 O\n0.718909 0.721363 0.190774 O\n0.985725 0.866678 0.728884 O\n0.864863 0.535931 0.947734 O\n0.860381 0.837213 0.979977 O\n0.860381 0.662787 0.479977 O\n0.360381 0.337213 0.520023 O\n0.360381 0.162787 0.020023 O\n0.218909 0.278637 0.809226 O\n0.485725 0.133322 0.271116 O\n0.718909 0.778637 0.690774 O\n0.485725 0.366678 0.771116 O\n0.864863 0.964069 0.447734 O\n0.529121 0.473076 0.323977 O\n0.985725 0.633322 0.228884 O\n0.529121 0.026924 0.823977 O\n0.364863 0.035931 0.552266 O\n0.364863 0.464069 0.052266 O\n",
"nsites": 40,
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"density_atomic": 0.0803461414526056,
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"formula_full": "Li4 Al4 Si4 H8 O20",
"formula_reduced": "LiAlSiH2O5",
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{
"id": "jvasp-43658",
"created_at": "2022-09-04T14:35:57.908125Z",
"updated_at": "2022-09-04T14:35:57.908155Z",
"structure_string": "Li4 Cr2 P2 C2 O14\n1.0\n0.000000 4.982964 0.034747\n6.313390 0.000000 0.000000\n0.000000 -0.847507 -8.228468\nLi Cr P C O\n4 2 2 2 14\ndirect\n0.790524 0.244224 0.899703 Li\n0.263619 0.464294 0.721942 Li\n0.736380 0.964294 0.278058 Li\n0.209474 0.744224 0.100297 Li\n0.796418 0.752677 0.677015 Cr\n0.203581 0.252677 0.322985 Cr\n0.729762 0.249535 0.582334 P\n0.270237 0.749535 0.417666 P\n0.674282 0.751768 0.954386 C\n0.325717 0.251768 0.045613 C\n0.495070 0.223841 0.176242 O\n0.160867 0.937458 0.306334 O\n0.208242 0.560505 0.300125 O\n0.865625 0.230928 0.426534 O\n0.580126 0.778552 0.460922 O\n0.419873 0.278552 0.539078 O\n0.400853 0.279334 0.906584 O\n0.839131 0.437458 0.693666 O\n0.791757 0.060505 0.699875 O\n0.504928 0.723841 0.823758 O\n0.599146 0.779334 0.093416 O\n0.928069 0.754899 0.923573 O\n0.134374 0.730928 0.573465 O\n0.071930 0.254899 0.076427 O\n",
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{
"id": "jvasp-97561",
"created_at": "2022-09-04T14:36:13.817944Z",
"updated_at": "2022-09-04T14:36:13.817958Z",
"structure_string": "Li4 Cu4 H16 Cl12 O8\n1.0\n5.722791 0.000000 -2.008608\n0.000000 10.953306 0.000000\n-0.064430 0.000000 9.126198\nLi Cu H Cl O\n4 4 16 12 8\ndirect\n0.440461 0.472015 0.839031 Li\n0.559539 0.972015 0.660969 Li\n0.559539 0.527985 0.160969 Li\n0.440461 0.027985 0.339031 Li\n0.831935 0.490853 0.617239 Cu\n0.168065 0.990853 0.882761 Cu\n0.168065 0.509147 0.382761 Cu\n0.831935 0.009147 0.117239 Cu\n0.820626 0.393583 0.062964 H\n0.179374 0.893583 0.437036 H\n0.820626 0.106418 0.562964 H\n0.606797 0.311370 0.057232 H\n0.393203 0.811370 0.442768 H\n0.393203 0.688630 0.942768 H\n0.606797 0.188630 0.557232 H\n0.179374 0.606418 0.937036 H\n0.835928 0.711597 0.236076 H\n0.835928 0.788403 0.736076 H\n0.164072 0.288403 0.763924 H\n0.114506 0.146055 0.402315 H\n0.885494 0.646056 0.097685 H\n0.885494 0.853945 0.597685 H\n0.114506 0.353945 0.902315 H\n0.164072 0.211597 0.263924 H\n0.884799 0.379010 0.414757 Cl\n0.115201 0.879010 0.085243 Cl\n0.115201 0.620990 0.585243 Cl\n0.884799 0.120990 0.914757 Cl\n0.201642 0.392903 0.177982 Cl\n0.798358 0.892903 0.322018 Cl\n0.798358 0.607097 0.822018 Cl\n0.532376 0.132705 0.122851 Cl\n0.467624 0.632705 0.377149 Cl\n0.467624 0.867295 0.877149 Cl\n0.532376 0.367295 0.622851 Cl\n0.201642 0.107097 0.677982 Cl\n0.351448 0.894908 0.465614 O\n0.154659 0.369751 0.808574 O\n0.845341 0.869751 0.691426 O\n0.845341 0.630250 0.191426 O\n0.154659 0.130250 0.308574 O\n0.648552 0.105092 0.534386 O\n0.351448 0.605092 0.965614 O\n0.648552 0.394908 0.034386 O\n",
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"density": 2.4778294907487854,
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"volume": 570.6443410463992,
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"formula_full": "Li4 Cu4 H16 Cl12 O8",
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{
"id": "jvasp-101897",
"created_at": "2022-09-04T14:36:40.228944Z",
"updated_at": "2022-09-04T14:36:40.228977Z",
"structure_string": "Al1 H16 C10 Cl1 O4\n1.0\n4.617430 -0.029586 0.731433\n-0.012100 6.438320 2.086394\n0.195199 -0.135912 10.086828\nAl H C Cl O\n1 16 10 1 4\ndirect\n0.159652 0.725049 0.968043 Al\n0.230502 0.274128 0.433456 H\n0.606300 0.455836 0.504667 H\n0.614735 0.244646 0.656239 H\n0.083026 0.302577 0.743320 H\n0.078282 0.518153 0.595346 H\n0.335422 0.882911 0.205433 H\n0.182147 0.089353 0.265327 H\n0.212758 0.067296 0.590740 H\n0.360470 0.811607 0.453262 H\n0.759333 0.195761 0.364992 H\n0.740191 0.994704 0.524959 H\n0.322324 0.187273 0.962483 H\n0.678558 0.304093 0.896288 H\n0.557707 0.326422 0.132125 H\n0.822158 0.133830 0.133047 H\n0.710291 0.828268 0.350353 H\n0.552586 0.172421 0.973052 C\n0.592731 0.168499 0.123661 C\n0.612500 0.077407 0.443564 C\n0.520000 0.921350 0.375558 C\n0.390001 0.013466 0.241342 C\n0.470115 0.331385 0.583601 C\n0.361364 0.185753 0.512119 C\n0.324684 0.565161 0.740381 C\n0.673583 0.977389 0.947297 C\n0.223176 0.425059 0.665529 C\n0.015879 0.560794 0.183116 Cl\n0.556179 0.661233 0.701729 O\n0.951534 0.959938 0.928086 O\n0.517886 0.823741 0.953302 O\n0.137343 0.574934 0.855835 O\n",
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"volume": 300.24184229020494,
"volume_molar": 5.650308238479172,
"formula_full": "Al1 H16 C10 Cl1 O4",
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{
"id": "jvasp-96979",
"created_at": "2022-09-04T14:36:37.958694Z",
"updated_at": "2022-09-04T14:36:37.958713Z",
"structure_string": "K8 Mn4 S4 O16 F12\n1.0\n7.208225 -0.177898 0.000000\n-0.203029 8.448589 0.000000\n0.000000 0.000000 10.762301\nK Mn S O F\n8 4 4 16 12\ndirect\n0.810539 0.172690 0.691444 K\n0.302041 0.822996 0.691640 K\n0.697958 0.177004 0.308360 K\n0.697958 0.677004 0.191640 K\n0.189460 0.327310 0.191444 K\n0.189460 0.827310 0.308555 K\n0.302041 0.322996 0.808360 K\n0.810539 0.672690 0.808555 K\n0.000000 0.000000 0.000000 Mn\n0.500000 -0.000000 0.000000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.250366 0.683404 0.001522 S\n0.749633 0.816596 0.501522 S\n0.749633 0.316596 0.998478 S\n0.250366 0.183404 0.498478 S\n0.167100 0.089908 0.600226 O\n0.891610 0.221357 0.935718 O\n0.832899 0.410091 0.100226 O\n0.832899 0.910092 0.399774 O\n0.167100 0.589908 0.899774 O\n0.108390 0.778643 0.064282 O\n0.346001 0.090100 0.406280 O\n0.653998 0.409900 0.906280 O\n0.653998 0.909900 0.593720 O\n0.346001 0.590100 0.093720 O\n0.392462 0.300390 0.560552 O\n0.607537 0.199610 0.060552 O\n0.108390 0.278643 0.435718 O\n0.891610 0.721357 0.564282 O\n0.607537 0.699610 0.439448 O\n0.392462 0.800390 0.939448 O\n0.971707 0.553074 0.334764 F\n0.523228 0.562901 0.664427 F\n0.476771 0.437099 0.335573 F\n0.523228 0.062901 0.835573 F\n0.476771 0.937099 0.164427 F\n0.762066 0.387579 0.502237 F\n0.237933 0.112421 0.002237 F\n0.762066 0.887579 -0.002237 F\n0.028292 0.446925 0.665236 F\n0.971707 0.053074 0.165236 F\n0.028292 0.946926 0.834764 F\n0.237933 0.612421 0.497763 F\n",
"nsites": 44,
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"formula_full": "K8 Mn4 S4 O16 F12",
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{
"id": "jvasp-47562",
"created_at": "2022-09-04T14:36:38.206285Z",
"updated_at": "2022-09-04T14:36:38.206308Z",
"structure_string": "Li4 Mn2 Cr2 P4 O16\n1.0\n0.000000 4.736750 0.005428\n6.203159 0.000000 0.000000\n0.000000 -0.290851 -10.250670\nLi Mn Cr P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.031763 0.750000 0.283437 Mn\n0.968238 0.250000 0.716562 Mn\n0.558425 0.250000 0.214893 Cr\n0.441575 0.750000 0.785106 Cr\n0.423371 0.250000 0.910193 P\n0.906228 0.750000 0.595927 P\n0.093772 0.250000 0.404072 P\n0.576630 0.750000 0.089807 P\n0.284607 0.052338 0.839026 O\n0.284607 0.447662 0.839026 O\n0.778715 0.547284 0.662404 O\n0.778715 0.952716 0.662404 O\n0.233172 0.750000 0.603445 O\n0.215235 0.250000 0.546665 O\n0.784765 0.750000 0.453335 O\n0.252765 0.750000 0.090796 O\n0.221285 0.047284 0.337596 O\n0.221285 0.452716 0.337596 O\n0.715394 0.552338 0.160973 O\n0.715394 0.947662 0.160973 O\n0.747235 0.250000 0.909203 O\n0.307554 0.250000 0.051302 O\n0.766829 0.250000 0.396554 O\n0.692447 0.750000 0.948698 O\n",
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"formula_reduced": "Li2MnCr(PO4)2",
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{
"id": "jvasp-102745",
"created_at": "2022-09-04T14:36:38.513046Z",
"updated_at": "2022-09-04T14:36:38.513065Z",
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"elements": [
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],
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{
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"updated_at": "2022-09-04T14:36:42.262071Z",
"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n3.408434 0.000000 0.000000\n-1.704216 2.951801 0.000009\n0.000000 0.000112 38.647904\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.333352 0.666707 0.706300 Te\n0.666639 0.333279 0.420629 Te\n0.666633 0.333269 0.518176 Te\n0.333356 0.666715 0.609024 Te\n0.666690 0.333383 0.281797 Mo\n0.333311 0.666625 0.093916 W\n0.333301 0.666603 0.469523 W\n0.666689 0.333380 0.657687 W\n0.666650 0.333299 0.051274 Se\n0.666645 0.333291 0.136798 Se\n0.333356 0.666715 0.320743 S\n0.333364 0.666731 0.242880 S\n",
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{
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"formula_full": "Te2 Mo1 W3 Se4 S2",
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}