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{
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"structure_string": "K4 Na4 Li8 S8 O32\n1.0\n4.932380 0.000000 0.000000\n0.000000 7.736613 0.000000\n0.000000 0.000000 18.826173\nK Na Li S O\n4 4 8 8 32\ndirect\n0.003170 0.052133 0.071818 K\n-0.003170 0.552133 0.428182 K\n0.496830 0.947867 0.571818 K\n0.503170 0.447867 0.928182 K\n0.516781 0.249012 0.725718 Na\n0.483219 0.749012 0.774282 Na\n0.983219 0.750987 0.225718 Na\n0.016781 0.250988 0.274282 Na\n0.010728 0.749363 0.908528 Li\n0.489272 0.250636 0.408528 Li\n0.961812 0.606142 0.637929 Li\n0.538188 0.393858 0.137929 Li\n0.038188 0.106142 0.862070 Li\n0.461812 0.893858 0.362070 Li\n0.989272 0.249363 0.591472 Li\n0.510728 0.750636 0.091472 Li\n0.512908 0.953430 0.942485 S\n0.012908 0.546569 0.057515 S\n0.032343 0.969354 0.708707 S\n0.532343 0.530645 0.291293 S\n0.967657 0.469354 0.791293 S\n0.487092 0.453431 0.557515 S\n0.987092 0.046569 0.442485 S\n0.467657 0.030646 0.208707 S\n0.850704 0.472654 0.718495 O\n0.230530 0.531128 0.289235 O\n0.690295 0.033583 0.425458 O\n0.149296 0.972654 0.781505 O\n0.649296 0.527345 0.218495 O\n0.730530 0.968872 0.710765 O\n0.350704 0.027346 0.281505 O\n0.769470 0.031128 0.210765 O\n0.269470 0.468872 0.789235 O\n0.634190 0.688813 0.328357 O\n0.809705 0.966417 0.925458 O\n0.309705 0.533583 0.074542 O\n0.516246 0.430908 0.479422 O\n0.016246 0.069092 0.520577 O\n0.483754 0.930908 0.020577 O\n0.983754 0.569092 0.979422 O\n0.629028 0.613983 0.579496 O\n0.129028 0.886016 0.420504 O\n0.370972 0.113983 0.920504 O\n0.190295 0.466417 0.574542 O\n0.870972 0.386017 0.079496 O\n0.102485 0.198921 0.404684 O\n0.397515 0.801079 0.904684 O\n0.897515 0.698921 0.095315 O\n0.630615 0.374584 0.330100 O\n0.130615 0.125415 0.669900 O\n0.369385 0.874584 0.169900 O\n0.865810 0.311187 0.828357 O\n0.365810 0.188813 0.171643 O\n0.134190 0.811187 0.671642 O\n0.602485 0.301079 0.595315 O\n0.869385 0.625415 0.830100 O\n",
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{
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"structure_string": "Er1 H9 C5 N2 O8\n1.0\n5.292627 3.512781 -1.872938\n-5.292627 3.512781 1.872938\n-0.020797 -0.000000 6.501828\nEr H C N O\n1 9 5 2 8\ndirect\n0.998675 0.998675 0.000000 Er\n0.202554 0.647198 0.400124 H\n0.647198 0.202554 0.599876 H\n0.497231 0.748832 0.527166 H\n0.748831 0.497231 0.472835 H\n0.807412 0.439519 0.888671 H\n0.439519 0.807412 0.111329 H\n0.086293 0.086293 0.500000 H\n0.449172 0.470938 0.823005 H\n0.470938 0.449173 0.176995 H\n0.472652 0.293752 0.296867 C\n0.293751 0.472652 0.703133 C\n0.930270 0.930271 0.500000 C\n0.459355 0.934253 0.957060 C\n0.934253 0.459356 0.042940 C\n0.331842 0.636933 0.530153 N\n0.636933 0.331843 0.469847 N\n0.017638 0.310337 0.130045 O\n0.310337 0.017638 0.869955 O\n0.985214 0.635273 0.121578 O\n0.635273 0.985214 0.878422 O\n0.839615 0.849721 0.669582 O\n0.849721 0.839615 0.330418 O\n0.098894 0.327024 0.734717 O\n0.327024 0.098894 0.265283 O\n",
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{
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"created_at": "2022-09-04T14:38:30.631831Z",
"updated_at": "2022-09-04T14:38:30.631859Z",
"structure_string": "K6 Sr2 P2 C2 O14\n1.0\n0.000000 5.619550 0.006728\n7.454435 0.000000 0.000000\n0.000000 -0.154499 -10.034958\nK Sr P C O\n6 2 2 2 14\ndirect\n0.757888 0.250000 0.082032 K\n0.251902 0.002329 0.249026 K\n0.251902 0.497671 0.249026 K\n0.748098 0.502329 0.750974 K\n0.748098 0.997670 0.750974 K\n0.242111 0.750000 0.917968 K\n0.773753 0.750000 0.378155 Sr\n0.226247 0.250000 0.621845 Sr\n0.298496 0.750000 0.591085 P\n0.701504 0.250000 0.408915 P\n0.747874 0.750000 0.074303 C\n0.252126 0.250000 0.925697 C\n0.446632 0.250000 0.856408 O\n0.211160 0.919678 0.666604 O\n0.211160 0.580321 0.666604 O\n0.575848 0.750000 0.591127 O\n0.791918 0.250000 0.556819 O\n0.208082 0.750000 0.443181 O\n0.263106 0.250000 0.054900 O\n0.788840 0.419678 0.333396 O\n0.788840 0.080322 0.333396 O\n0.553368 0.750000 0.143592 O\n0.953603 0.750000 0.136164 O\n0.046397 0.250000 0.863836 O\n0.424152 0.250000 0.408873 O\n0.736894 0.750000 0.945100 O\n",
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{
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"created_at": "2022-09-04T14:38:03.297166Z",
"updated_at": "2022-09-04T14:38:03.297186Z",
"structure_string": "Li4 Ti2 P2 C2 O14\n1.0\n0.000000 4.958226 0.021139\n6.398555 0.000000 0.000000\n0.000000 -0.540810 -8.566765\nLi Ti P C O\n4 2 2 2 14\ndirect\n0.771835 0.007120 0.211046 Li\n0.228166 0.992879 0.788954 Li\n0.228166 0.507120 0.788954 Li\n0.771835 0.492879 0.211046 Li\n0.788953 0.749999 0.654111 Ti\n0.211047 0.250000 0.345889 Ti\n0.718756 0.250000 0.584470 P\n0.281245 0.749999 0.415530 P\n0.728786 0.749999 0.944653 C\n0.271214 0.250000 0.055348 C\n0.302622 0.250000 0.910444 O\n0.697378 0.749999 0.089556 O\n0.404864 0.250000 0.566282 O\n0.824315 0.056536 0.676726 O\n0.824315 0.443463 0.676726 O\n0.825364 0.250000 0.418619 O\n0.966481 0.749999 0.886217 O\n0.175686 0.556536 0.323274 O\n0.175686 0.943463 0.323274 O\n0.476804 0.250000 0.161873 O\n0.595137 0.749999 0.433718 O\n0.523197 0.749999 0.838128 O\n0.174637 0.749999 0.581381 O\n0.033519 0.250000 0.113783 O\n",
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{
"id": "jvasp-29727",
"created_at": "2022-09-04T14:37:56.881482Z",
"updated_at": "2022-09-04T14:37:56.881507Z",
"structure_string": "Fe2 P2 H10 C2 O8\n1.0\n4.648983 -0.029304 -0.000177\n-0.034807 5.481228 0.000302\n-0.000540 0.000805 8.379631\nFe P H C O\n2 2 10 2 8\ndirect\n0.749477 0.506896 0.012013 Fe\n0.249478 0.006899 0.987996 Fe\n0.667586 0.005285 0.193083 P\n0.167487 0.505359 0.806922 P\n0.182522 0.622026 0.183939 H\n0.157785 0.663812 0.539475 H\n0.659170 0.162704 0.460835 H\n0.336350 -0.003533 0.410457 H\n0.600831 0.841658 0.795843 H\n0.161948 0.337311 0.543327 H\n0.682482 0.122008 0.816052 H\n0.836138 0.495802 0.589592 H\n0.101060 0.341632 0.204099 H\n0.661091 0.836179 0.456350 H\n0.571932 0.000086 0.400357 C\n0.071715 0.500480 0.599653 C\n0.518375 0.007322 0.799324 O\n0.521769 0.230831 0.110910 O\n0.018492 0.507256 0.200658 O\n0.021723 0.730852 0.889124 O\n0.018235 0.278023 0.889966 O\n0.494677 0.511599 0.818580 O\n0.994772 0.011525 0.181424 O\n0.518294 0.778011 0.110016 O\n",
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{
"id": "jvasp-28934",
"created_at": "2022-09-04T14:37:53.091520Z",
"updated_at": "2022-09-04T14:37:53.091540Z",
"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n3.414943 -0.000000 0.000010\n-1.707472 2.957360 0.000133\n0.000109 0.001880 40.068021\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.333367 0.666735 0.706208 Te\n0.666750 0.333500 0.420993 Te\n0.666699 0.333412 0.514471 Te\n0.333465 0.666932 0.612594 Te\n0.333405 0.666817 0.467815 Mo\n0.666654 0.333328 0.281744 Mo\n0.333196 0.666373 0.093956 W\n0.666721 0.333453 0.659541 W\n0.666539 0.333056 0.052956 Se\n0.666506 0.333006 0.135071 Se\n0.333325 0.666653 0.319140 S\n0.333372 0.666735 0.244258 S\n",
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{
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"created_at": "2022-09-04T14:37:58.155538Z",
"updated_at": "2022-09-04T14:37:58.155564Z",
"structure_string": "Na4 Y2 P2 C2 O14\n1.0\n0.000000 5.035295 0.014878\n6.970678 0.000000 0.000000\n0.000000 -0.132283 -9.401152\nNa Y P C O\n4 2 2 2 14\ndirect\n0.233183 0.488265 0.208812 Na\n0.233183 0.011735 0.208812 Na\n0.766818 0.511735 0.791188 Na\n0.766818 0.988266 0.791188 Na\n0.771019 0.750000 0.373819 Y\n0.228983 0.250000 0.626180 Y\n0.694528 0.250000 0.411954 P\n0.305473 0.750000 0.588046 P\n0.730312 0.750000 0.082074 C\n0.269689 0.250000 0.917926 C\n0.472772 0.250000 0.830675 O\n0.187288 0.932035 0.654804 O\n0.187288 0.567965 0.654804 O\n0.756197 0.250000 0.576665 O\n0.614212 0.750000 0.603211 O\n0.385789 0.250000 0.396788 O\n0.962722 0.750000 0.146788 O\n0.812713 0.432035 0.345195 O\n0.812713 0.067965 0.345195 O\n0.527230 0.750000 0.169325 O\n0.037279 0.250000 0.853211 O\n0.299846 0.250000 0.051117 O\n0.243805 0.750000 0.423334 O\n0.700155 0.750000 0.948883 O\n",
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{
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"updated_at": "2022-09-04T14:38:03.341239Z",
"structure_string": "Cu2 Sb4 H24 O12 F16\n1.0\n4.860533 -0.014871 0.000000\n-1.253237 6.736587 0.000000\n0.000000 0.000000 18.108916\nCu Sb H O F\n2 4 24 12 16\ndirect\n-0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.129307 0.972199 0.781556 Sb\n0.870692 0.027802 0.218444 Sb\n0.370692 0.527802 0.281556 Sb\n0.629307 0.472199 0.718444 Sb\n0.435245 0.682689 0.939217 H\n0.276498 0.156898 0.980131 H\n0.634818 0.646864 0.440518 H\n0.828962 0.158537 0.389534 H\n0.211454 0.978156 0.379609 H\n0.288545 0.521845 0.879609 H\n0.110896 0.797111 0.086993 H\n0.328962 0.658537 0.110466 H\n0.171037 0.841464 0.610466 H\n0.134819 0.146864 0.059483 H\n0.711454 0.478156 0.120391 H\n0.610896 0.297111 0.413007 H\n0.064754 0.817312 0.439217 H\n0.788545 0.021845 0.620391 H\n0.365180 0.353137 0.559483 H\n0.865180 0.853137 0.940518 H\n0.223502 0.343102 0.480131 H\n0.389103 0.702890 0.586993 H\n0.935245 0.182689 0.560783 H\n0.889103 0.202890 0.913007 H\n0.723501 0.843103 0.019869 H\n0.776497 0.656898 0.519869 H\n0.564754 0.317312 0.060783 H\n0.671037 0.341464 0.889534 H\n0.746832 0.114820 0.581662 O\n0.246832 0.614821 0.918339 O\n0.775336 0.298860 0.932175 O\n0.253167 0.885180 0.418339 O\n0.224662 0.701141 0.067825 O\n0.767753 0.732510 0.473837 O\n0.753167 0.385180 0.081662 O\n0.232246 0.267490 0.526164 O\n0.724662 0.201141 0.432175 O\n0.732246 0.767490 0.973837 O\n0.275336 0.798860 0.567825 O\n0.267753 0.232510 0.026163 O\n0.447263 0.376853 0.822776 F\n0.552735 0.623147 0.177224 F\n0.052736 0.123147 0.322776 F\n0.174923 0.254736 0.187619 F\n0.903242 0.960743 0.101453 F\n0.674922 0.754736 0.312381 F\n0.839428 0.140156 0.777936 F\n0.660571 0.359844 0.277936 F\n0.160571 0.859845 0.222064 F\n0.947263 0.876854 0.677224 F\n0.825076 0.745265 0.812381 F\n0.596756 0.539258 0.601453 F\n0.403243 0.460743 0.398547 F\n0.325077 0.245264 0.687619 F\n0.339428 0.640156 0.722065 F\n0.096756 0.039257 0.898547 F\n",
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"elements": [
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"volume": 592.6100482737487,
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"formula_full": "Cu2 Sb4 H24 O12 F16",
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{
"id": "jvasp-29088",
"created_at": "2022-09-04T14:37:49.952434Z",
"updated_at": "2022-09-04T14:37:49.952462Z",
"structure_string": "Te4 Mo3 W1 Se2 S2\n1.0\n3.404621 -0.000000 0.000001\n-1.702311 2.948479 -0.000017\n0.000009 -0.000227 35.927460\nTe Mo W Se S\n4 3 1 2 2\ndirect\n0.666661 0.333318 0.044023 Te\n0.666666 0.333337 0.414110 Te\n0.666661 0.333319 0.148475 Te\n0.666666 0.333337 0.518600 Te\n0.333328 0.666654 0.096174 Mo\n0.333334 0.666672 0.466390 Mo\n0.666670 0.333336 0.281306 Mo\n0.666666 0.333335 0.659047 W\n0.333347 0.666697 0.705003 Se\n0.333325 0.666651 0.613006 Se\n0.333331 0.666657 0.323089 S\n0.333346 0.666685 0.239522 S\n",
"nsites": 12,
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"elements": [
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"formula_full": "Te4 Mo3 W1 Se2 S2",
"formula_reduced": "Te4Mo3W(SeS)2",
"formula_anonymous": "AB2C2D3E4",
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{
"id": "jvasp-28985",
"created_at": "2022-09-04T14:37:40.424455Z",
"updated_at": "2022-09-04T14:37:40.424481Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n3.346383 0.000000 0.000000\n-1.673191 2.898356 0.000886\n0.000000 0.011349 38.429389\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.667182 0.334365 0.420163 Te\n0.666771 0.333541 0.519055 Te\n0.333603 0.667206 0.469631 Mo\n0.667229 0.334458 0.280847 Mo\n0.333837 0.667675 0.093759 W\n0.665374 0.330747 0.658723 W\n0.333697 0.667395 0.324195 Se\n0.331793 0.663586 0.702155 Se\n0.334029 0.668061 0.237439 Se\n0.332096 0.664194 0.615137 Se\n0.667349 0.334699 0.054197 S\n0.667040 0.334082 0.133448 S\n",
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"density_atomic": 0.032195148480548164,
"volume": 372.7269655939069,
"volume_molar": 18.705118765451537,
"formula_full": "Te2 Mo2 W2 Se4 S2",
"formula_reduced": "TeMoWSe2S",
"formula_anonymous": "ABCDE2",
"energy_above_hull": 3.5281584000000006,
"spacegroup": 156
},
{
"id": "jvasp-29089",
"created_at": "2022-09-04T14:37:50.036822Z",
"updated_at": "2022-09-04T14:37:50.036854Z",
"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n3.316142 0.000000 0.000000\n-1.658071 2.871873 0.000003\n0.000000 0.000043 37.438338\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.666647 0.333293 0.042933 Te\n0.666648 0.333296 0.145134 Te\n0.333311 0.666623 0.093861 Mo\n0.666683 0.333367 0.281821 Mo\n0.333306 0.666613 0.469654 W\n0.666686 0.333372 0.657531 W\n0.333353 0.666706 0.702443 Se\n0.333353 0.666706 0.612398 Se\n0.333358 0.666715 0.322658 S\n0.666646 0.333291 0.428567 S\n0.666645 0.333290 0.510753 S\n0.333358 0.666717 0.240997 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
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"Mo",
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"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.12740754249443,
"density_atomic": 0.03365629730825429,
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"formula_full": "Te2 Mo2 W2 Se2 S4",
"formula_reduced": "TeMoWSeS2",
"formula_anonymous": "ABCDE2",
"energy_above_hull": 3.612121172222222,
"spacegroup": 156
},
{
"id": "jvasp-23880",
"created_at": "2022-09-04T14:37:38.537549Z",
"updated_at": "2022-09-04T14:37:38.537575Z",
"structure_string": "Na8 Al6 Si6 Br2 O24\n1.0\n8.980926 -0.000000 0.000000\n0.000000 8.980926 0.000000\n-0.000000 -0.000000 8.980926\nNa Al Si Br O\n8 6 6 2 24\ndirect\n0.183609 0.183609 0.183609 Na\n0.683609 0.683609 0.683609 Na\n0.316392 0.683609 0.316392 Na\n0.316392 0.316392 0.683609 Na\n0.683609 0.316392 0.316392 Na\n0.816392 0.816392 0.183609 Na\n0.816392 0.183609 0.816392 Na\n0.183609 0.816392 0.816392 Na\n0.000000 0.750000 0.500000 Al\n0.250000 0.500000 0.000000 Al\n0.500000 0.000000 0.750000 Al\n0.750000 0.500000 0.000000 Al\n0.000000 0.250000 0.500000 Al\n0.500000 0.000000 0.250000 Al\n0.500000 0.250000 0.000000 Si\n0.500000 0.750000 0.000000 Si\n0.000000 0.500000 0.250000 Si\n0.000000 0.500000 0.750000 Si\n0.250000 0.000000 0.500000 Si\n0.750000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.500000 Br\n0.360571 0.649496 0.061930 O\n0.139429 0.438070 0.149496 O\n0.938070 0.360571 0.350504 O\n0.061930 0.639429 0.350504 O\n0.149496 0.139429 0.438070 O\n0.438070 0.149496 0.139429 O\n0.561931 0.850505 0.139429 O\n0.149496 0.860571 0.561931 O\n0.561931 0.149496 0.860571 O\n0.850505 0.860571 0.438070 O\n0.850505 0.139429 0.561931 O\n0.350504 0.061930 0.639429 O\n0.139429 0.561931 0.850505 O\n0.860571 0.438070 0.850505 O\n0.860571 0.561931 0.149496 O\n0.061930 0.360571 0.649496 O\n0.938070 0.639429 0.649496 O\n0.350504 0.938070 0.360571 O\n0.649496 0.938070 0.639429 O\n0.639429 0.350504 0.061930 O\n0.639429 0.649496 0.938070 O\n0.360571 0.350504 0.938070 O\n0.438070 0.850505 0.860571 O\n0.649496 0.061930 0.360571 O\n",
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"elements": [
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],
"chemical_system": "Al-Br-Na-O-Si",
"density": 2.425594495573015,
"density_atomic": 0.06350303438563736,
"volume": 724.3748341323976,
"volume_molar": 9.483233074232503,
"formula_full": "Na8 Al6 Si6 Br2 O24",
"formula_reduced": "Na4Al3Si3BrO12",
"formula_anonymous": "AB3C3D4E12",
"energy_above_hull": 2.116978969782609,
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}
]
}