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{
"id": "jvasp-95821",
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"structure_string": "K4 Sb4 F24\n1.0\n8.291301 0.000000 -2.931418\n-4.145651 7.180478 -2.931418\n-0.000000 -0.000000 8.794254\nK Sb F\n4 4 24\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.500000 K\n0.500000 -0.000000 -0.000000 K\n0.000000 0.500000 -0.000000 K\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 -0.000000 0.500000 Sb\n0.500000 0.500000 -0.000000 Sb\n0.166645 0.751816 0.702291 F\n0.464354 0.797709 0.549524 F\n0.333355 0.035647 0.585171 F\n0.751816 0.702291 0.166644 F\n0.950475 0.748184 0.914828 F\n0.035647 0.585172 0.333355 F\n0.748184 0.914829 0.950474 F\n0.914829 0.950475 0.748183 F\n0.702291 0.166645 0.751816 F\n0.549525 0.464354 0.797708 F\n0.414829 0.666645 0.964353 F\n0.251816 0.085171 0.049525 F\n0.297709 0.833356 0.248184 F\n0.049525 0.251816 0.085171 F\n0.797709 0.549525 0.464353 F\n0.964353 0.414829 0.666644 F\n0.450475 0.535647 0.202291 F\n0.248184 0.297709 0.833355 F\n0.666645 0.964354 0.414828 F\n0.535647 0.202291 0.450475 F\n0.833355 0.248184 0.297708 F\n0.085171 0.049525 0.251816 F\n0.202291 0.450475 0.535646 F\n0.585171 0.333355 0.035646 F\n",
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{
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"structure_string": "S32\n1.0\n7.960379 -0.011716 -2.026002\n-2.235676 7.639995 -2.026002\n0.019628 0.026155 13.327398\nS\n32\ndirect\n0.138886 0.047984 0.899118 S\n0.004719 0.325245 0.760153 S\n0.565092 0.744563 0.739847 S\n0.325245 0.004719 0.260153 S\n0.744564 0.565091 0.239847 S\n0.995281 0.674754 0.239847 S\n0.434908 0.255435 0.260153 S\n0.605474 0.175032 0.848215 S\n0.326818 0.257258 0.651785 S\n0.824967 0.394525 0.651785 S\n0.742740 0.673181 0.848215 S\n0.394525 0.824966 0.151785 S\n0.673181 0.742740 0.348215 S\n0.175033 0.605473 0.348215 S\n0.257259 0.326818 0.151785 S\n0.807326 0.276647 0.994255 S\n0.282394 0.313070 0.505745 S\n0.723352 0.192673 0.505745 S\n0.686929 0.717605 0.994255 S\n0.192674 0.723351 0.005745 S\n0.717606 0.686928 0.494255 S\n0.276648 0.807325 0.494255 S\n0.313071 0.282393 0.005745 S\n0.739767 0.148867 0.100882 S\n0.047985 0.138885 0.399118 S\n0.851133 0.260232 0.399118 S\n0.861114 0.952014 0.100882 S\n0.260233 0.851131 0.899118 S\n0.952014 0.861113 0.600882 S\n0.148867 0.739766 0.600882 S\n0.255435 0.434907 0.760153 S\n0.674754 0.995280 0.739847 S\n",
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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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{
"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",
"nsites": 32,
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"elements": [
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],
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"density": 2.908955284851587,
"density_atomic": 0.05194399473381372,
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"formula_full": "K16 Zn4 O12",
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},
{
"id": "jvasp-98311",
"created_at": "2022-09-04T14:36:20.875758Z",
"updated_at": "2022-09-04T14:36:20.875775Z",
"structure_string": "Fe8 Te4 O20\n1.0\n4.859618 0.000000 0.000000\n0.000000 7.634933 -1.621115\n0.000000 0.128571 10.649135\nFe Te O\n8 4 20\ndirect\n0.052488 0.811917 0.909558 Fe\n0.947513 0.188082 0.090442 Fe\n0.552488 0.188082 0.590441 Fe\n0.432322 0.981887 0.131304 Fe\n0.567678 0.018113 0.868695 Fe\n0.067678 0.981887 0.631304 Fe\n0.447513 0.811917 0.409558 Fe\n0.932322 0.018113 0.368696 Fe\n0.428356 0.361282 0.335453 Te\n0.571645 0.638717 0.664547 Te\n0.071644 0.361282 0.835453 Te\n0.928356 0.638717 0.164547 Te\n0.263406 0.062660 0.987081 O\n0.763406 0.937340 0.512919 O\n0.293990 0.739538 0.564819 O\n0.378313 0.082411 0.731331 O\n0.624858 0.578124 0.341120 O\n0.101154 0.758812 0.317832 O\n0.898847 0.241187 0.682168 O\n0.793990 0.260461 0.935181 O\n0.601154 0.241187 0.182169 O\n0.206010 0.739538 0.064819 O\n0.124857 0.421876 0.158881 O\n0.736595 0.937340 0.012919 O\n0.375143 0.421876 0.658880 O\n0.875143 0.578124 0.841119 O\n0.398846 0.758812 0.817831 O\n0.236595 0.062660 0.487081 O\n0.706010 0.260462 0.435181 O\n0.878314 0.917589 0.768668 O\n0.121687 0.082411 0.231331 O\n0.621687 0.917589 0.268669 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 5.353733274662609,
"density_atomic": 0.0807823315892116,
"volume": 396.1262242680003,
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"formula_full": "Fe8 Te4 O20",
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},
{
"id": "jvasp-89268",
"created_at": "2022-09-04T14:38:12.172003Z",
"updated_at": "2022-09-04T14:38:12.172029Z",
"structure_string": "Pb8 C4 Br8 O12\n1.0\n8.381912 0.000000 0.000000\n0.000000 8.381912 -0.000000\n-0.000000 -0.000000 9.134068\nPb C Br O\n8 4 8 12\ndirect\n0.161142 0.661142 0.252295 Pb\n0.338858 0.161142 0.252295 Pb\n0.661142 0.838858 0.252295 Pb\n0.661142 0.838858 0.747705 Pb\n0.338858 0.161142 0.747705 Pb\n0.838858 0.338858 0.252295 Pb\n0.161142 0.661142 0.747705 Pb\n0.838858 0.338858 0.747705 Pb\n0.674820 0.174820 0.000000 C\n0.825180 0.674820 0.000000 C\n0.174820 0.325180 0.000000 C\n0.325180 0.825180 0.000000 C\n0.849963 0.650037 0.500000 Br\n0.650037 0.150037 0.500000 Br\n0.349963 0.849963 0.500000 Br\n0.500000 0.500000 0.232992 Br\n0.000000 0.000000 0.767008 Br\n0.500000 0.500000 0.767008 Br\n0.000000 0.000000 0.232992 Br\n0.150037 0.349963 0.500000 Br\n0.625343 0.125343 0.125675 O\n0.125343 0.374657 0.874326 O\n0.874657 0.625343 0.874326 O\n0.874657 0.625343 0.125675 O\n0.125343 0.374657 0.125675 O\n0.714193 0.785807 0.000000 O\n0.785807 0.285807 0.000000 O\n0.285807 0.214193 0.000000 O\n0.214193 0.714193 0.000000 O\n0.374657 0.874657 0.874326 O\n0.374657 0.874657 0.125675 O\n0.625343 0.125343 0.874326 O\n",
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"elements": [
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"spacegroup": 127
},
{
"id": "jvasp-22944",
"created_at": "2022-09-04T14:38:28.581224Z",
"updated_at": "2022-09-04T14:38:28.581250Z",
"structure_string": "K8 Ga8 S16\n1.0\n7.341067 0.006048 -0.923365\n-0.122210 7.340047 -0.923365\n-0.006127 -0.006233 14.804676\nK Ga S\n8 8 16\ndirect\n0.672941 0.549488 0.448462 K\n0.242115 0.117890 0.724387 K\n0.672879 0.047722 0.446786 K\n0.047722 0.672880 0.946787 K\n0.744111 0.118610 0.726098 K\n0.118609 0.744112 0.226098 K\n0.549487 0.672942 0.948463 K\n0.117890 0.242115 0.224387 K\n0.808715 0.186561 -0.001606 Ga\n0.186532 0.314079 0.498259 Ga\n0.314079 0.186532 -0.001741 Ga\n0.605421 0.477664 0.174689 Ga\n0.477664 0.605421 0.674689 Ga\n0.982970 0.605340 0.674377 Ga\n0.605339 0.982971 0.174377 Ga\n0.186561 0.808715 0.498394 Ga\n0.840239 0.464948 0.086778 S\n0.037866 0.163562 0.904734 S\n0.163561 0.037867 0.404735 S\n0.839897 0.951648 0.086263 S\n0.537339 0.163202 0.901955 S\n0.326779 0.464945 0.086596 S\n0.464945 0.326779 0.586597 S\n0.628778 0.753964 0.268136 S\n0.753963 0.628779 0.768136 S\n0.951568 0.326862 0.586083 S\n0.326861 0.951567 0.086083 S\n0.254252 0.629624 0.770899 S\n0.629624 0.254252 0.270899 S\n0.464946 0.840239 0.586778 S\n0.951648 0.839898 0.586263 S\n0.163202 0.537339 0.401954 S\n",
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},
{
"id": "jvasp-59408",
"created_at": "2022-09-04T14:38:11.062938Z",
"updated_at": "2022-09-04T14:38:11.062958Z",
"structure_string": "Zn4 Sb4 As4 O20\n1.0\n0.000000 7.622489 -0.000369\n7.632671 0.000000 0.000000\n0.000000 -0.000599 -8.703985\nZn Sb As O\n4 4 4 20\ndirect\n0.928926 0.419608 0.845678 Zn\n0.571073 0.580390 0.345677 Zn\n0.428927 0.080390 0.654324 Zn\n0.071074 0.919608 0.154323 Zn\n0.036902 0.518629 0.510109 Sb\n0.463097 0.481373 0.010099 Sb\n0.536903 0.981373 -0.010099 Sb\n0.963098 0.018629 0.489892 Sb\n0.349890 0.183477 0.323756 As\n0.150112 0.816523 0.823759 As\n0.650110 0.683477 0.676245 As\n0.849888 0.316523 0.176242 As\n0.108305 0.606578 0.761235 O\n0.573846 0.661289 0.139805 O\n0.926158 0.338701 0.639807 O\n0.318911 0.050481 0.164536 O\n0.181083 0.949514 0.664535 O\n0.818917 0.449514 0.335465 O\n0.681089 0.550480 0.835464 O\n0.391694 0.393419 0.261223 O\n0.891695 0.106578 0.238766 O\n0.160452 0.206311 0.433483 O\n0.507822 0.106157 0.445983 O\n0.992178 0.893847 0.945975 O\n0.007822 0.393847 0.054025 O\n0.492178 0.606157 0.554017 O\n0.426154 0.161289 0.860195 O\n0.339556 0.793690 0.933483 O\n0.660444 0.293690 0.066517 O\n0.839548 0.706310 0.566518 O\n0.608306 0.893419 0.738778 O\n0.073842 0.838701 0.360194 O\n",
"nsites": 32,
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],
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"formula_full": "Zn4 Sb4 As4 O20",
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"spacegroup": 19
},
{
"id": "jvasp-20846",
"created_at": "2022-09-04T14:38:29.094913Z",
"updated_at": "2022-09-04T14:38:29.094935Z",
"structure_string": "Li12 Ta4 O16\n1.0\n5.720644 -0.004213 -1.934621\n-0.660200 5.682421 -1.934621\n-0.027546 -0.030908 9.314625\nLi Ta O\n12 4 16\ndirect\n0.942962 0.696664 0.137252 Li\n0.057037 0.303336 0.862748 Li\n0.696663 0.942962 0.637251 Li\n0.303336 0.057038 0.362748 Li\n0.805442 0.568586 0.387214 Li\n0.431414 0.194557 0.112786 Li\n0.194557 0.431414 0.612786 Li\n0.568585 0.805443 0.887214 Li\n0.561154 0.359275 0.874894 Li\n0.640724 0.438845 0.625105 Li\n0.438845 0.640725 0.125106 Li\n0.359275 0.561155 0.374894 Li\n0.937813 0.222034 0.124793 Ta\n0.777966 0.062186 0.375207 Ta\n0.222033 0.937814 0.624793 Ta\n0.062185 0.777966 0.875206 Ta\n0.957911 0.709290 0.636203 O\n0.290710 0.042087 0.863796 O\n0.042087 0.290710 0.363797 O\n0.709289 0.957913 0.136203 O\n0.696579 0.424556 0.117874 O\n0.575444 0.303421 0.382126 O\n0.303420 0.575444 0.882125 O\n0.424555 0.696579 0.617874 O\n0.430496 0.180516 0.632176 O\n0.819483 0.569503 0.867824 O\n0.569502 0.819484 0.367824 O\n0.180515 0.430497 0.132176 O\n0.948619 0.167544 0.613855 O\n0.167543 0.948619 0.113855 O\n0.051380 0.832456 0.386145 O\n0.832455 0.051381 0.886144 O\n",
"nsites": 32,
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],
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"formula_full": "Li12 Ta4 O16",
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},
{
"id": "jvasp-13933",
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