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{
"id": "jvasp-86948",
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"structure_string": "Rb2 C2 S2 O6 F6\n1.0\n5.032536 0.000000 -1.186590\n0.000000 5.905411 0.000000\n-0.058000 0.000000 9.270478\nRb C S O F\n2 2 2 6 6\ndirect\n0.038607 0.830646 0.158571 Rb\n-0.038607 0.330646 0.841429 Rb\n0.368725 0.951703 0.627786 C\n0.631276 0.451703 0.372214 C\n0.593632 0.313510 0.188294 S\n0.406369 0.813510 0.811706 S\n0.480190 0.582752 0.785421 O\n0.519811 0.082752 0.214579 O\n0.387627 0.451298 0.094761 O\n0.143613 0.837015 0.842638 O\n0.856388 0.337015 0.157362 O\n0.612373 0.951298 0.905239 O\n0.396695 0.450545 0.413218 F\n0.817166 0.348697 0.479872 F\n0.603306 0.950545 0.586782 F\n0.293871 0.171232 0.635795 F\n0.706130 0.671232 0.364205 F\n0.182835 0.848697 0.520128 F\n",
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{
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"structure_string": "La2 Fe1 As2 Ru1 O2\n1.0\n4.076371 0.000000 0.000000\n0.000000 4.076371 0.000000\n-0.000000 -0.000000 8.603434\nLa Fe As Ru O\n2 1 2 1 2\ndirect\n0.500000 0.000000 0.857224 La\n0.000000 0.500000 0.142775 La\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.350852 As\n0.000000 0.500000 0.649148 As\n0.000000 0.000000 0.500000 Ru\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
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{
"id": "jvasp-101897",
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"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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"density": 1.4527204060327015,
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"volume": 300.24184229020494,
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"formula_full": "Al1 H16 C10 Cl1 O4",
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{
"id": "jvasp-52403",
"created_at": "2022-09-04T14:36:34.560627Z",
"updated_at": "2022-09-04T14:36:34.560658Z",
"structure_string": "Na2 Cu1 H4 C4 O10\n1.0\n3.528449 0.026786 -0.028603\n-1.708849 7.302858 0.023614\n-1.433370 -2.696973 9.040515\nNa Cu H C O\n2 1 4 4 10\ndirect\n0.689757 0.301526 0.576027 Na\n0.310243 0.698475 0.423972 Na\n0.000000 0.000000 0.000000 Cu\n0.468954 0.531949 0.801847 H\n0.531046 0.468052 0.198153 H\n0.346147 0.325918 0.827011 H\n0.653853 0.674083 0.172988 H\n0.738533 0.026002 0.257036 C\n0.261467 0.973999 0.742963 C\n0.040232 0.219145 0.278447 C\n0.959768 0.780856 0.721553 C\n0.293823 0.400912 0.757843 O\n0.188560 0.234572 0.164909 O\n0.811440 0.765429 0.835091 O\n0.672271 0.904502 0.127547 O\n0.327729 0.095499 0.872452 O\n0.125737 0.344273 0.398850 O\n0.874263 0.655728 0.601149 O\n0.576131 -0.001671 0.358689 O\n0.423870 0.001672 0.641310 O\n0.706178 0.599089 0.242157 O\n",
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{
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"created_at": "2022-09-04T14:36:19.769643Z",
"updated_at": "2022-09-04T14:36:19.769671Z",
"structure_string": "Zr4 H24 N4 O4 F20\n1.0\n10.051389 0.000000 2.288374\n0.000000 7.641161 0.000000\n0.053005 0.000000 6.816414\nZr H N O F\n4 24 4 4 20\ndirect\n0.542438 0.553624 0.734373 Zr\n0.042438 0.946376 0.234374 Zr\n0.457562 0.446376 0.265626 Zr\n0.957563 0.053624 0.765625 Zr\n0.712673 0.879313 0.304032 H\n0.787327 0.379313 0.195967 H\n0.287327 0.120687 0.695966 H\n0.053995 0.650285 0.776787 H\n0.553995 0.849715 0.276787 H\n0.946006 0.349715 0.223212 H\n0.446006 0.150285 0.723212 H\n0.109020 0.444735 0.812470 H\n0.609020 0.055265 0.312470 H\n0.890981 0.555265 0.187528 H\n0.390981 0.944735 0.687528 H\n0.212674 0.620687 0.804032 H\n0.668670 0.957254 0.095529 H\n0.168670 0.542746 0.595529 H\n0.809954 0.444206 0.738125 H\n0.309954 0.055794 0.238126 H\n0.690046 0.944206 0.761872 H\n0.814701 0.650864 0.700154 H\n0.190046 0.555794 0.261873 H\n0.185300 0.349136 0.299845 H\n0.685300 0.150864 0.799844 H\n0.331331 0.042746 0.904470 H\n0.831330 0.457254 0.404470 H\n0.314701 0.849136 0.200155 H\n0.135092 0.566268 0.749617 N\n0.364908 0.066268 0.750382 N\n0.864908 0.433732 0.250382 N\n0.635092 0.933732 0.249617 N\n0.228507 0.459094 0.331644 O\n0.728507 0.040905 0.831644 O\n0.771493 0.540905 0.668354 O\n0.271493 0.959094 0.168355 O\n0.088169 0.899119 0.516176 F\n0.588169 0.600881 0.016176 F\n0.125352 0.201369 0.680849 F\n0.625351 0.298631 0.180849 F\n0.874649 0.798631 0.319150 F\n0.374649 0.701368 0.819150 F\n0.890063 0.307688 0.827315 F\n0.390063 0.192311 0.327315 F\n0.109937 0.692311 0.172684 F\n0.609938 0.807688 0.672683 F\n0.397825 0.707172 0.307023 F\n0.102176 0.207172 0.192976 F\n0.602176 0.292828 0.692975 F\n0.897937 0.067616 0.088351 F\n0.397937 0.432384 0.588350 F\n0.102064 0.932384 0.911648 F\n0.602064 0.567616 0.411648 F\n0.411831 0.399119 0.983822 F\n0.897825 0.792827 0.807023 F\n0.911831 0.100881 0.483822 F\n",
"nsites": 56,
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{
"id": "jvasp-52404",
"created_at": "2022-09-04T14:36:35.067141Z",
"updated_at": "2022-09-04T14:36:35.067170Z",
"structure_string": "Ba1 Si1 P4 H2 O14\n1.0\n4.629662 0.000802 0.002342\n1.639266 6.441255 -0.035343\n0.714847 2.146781 8.717368\nBa Si P H O\n1 1 4 2 14\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 -0.000000 0.500000 Si\n0.412076 0.173378 0.665042 P\n0.587926 0.826621 0.334958 P\n0.090271 0.567256 0.739877 P\n0.909730 0.432742 0.260123 P\n0.542596 0.546962 0.834705 H\n0.457406 0.453037 0.165295 H\n0.879909 0.445705 0.837005 O\n0.120093 0.554294 0.162995 O\n0.920233 0.775730 0.637919 O\n0.079769 0.224268 0.362082 O\n0.716306 0.570149 0.372459 O\n0.283695 0.429850 0.627541 O\n0.146826 0.078150 0.649173 O\n0.356281 0.848488 0.463428 O\n0.853175 0.921849 0.350828 O\n0.316826 0.619316 0.836391 O\n0.488351 0.902713 0.171457 O\n0.511651 0.097285 0.828543 O\n0.643721 0.151511 0.536573 O\n0.683176 0.380683 0.163609 O\n",
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],
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"density_atomic": 0.08451902434742704,
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{
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"structure_string": "In1 Ga1 Cu1 Ag1 Se4\n1.0\n5.389000 -0.007490 -4.642840\n-1.137192 5.267653 -4.642840\n0.006054 0.007490 7.113173\nIn Ga Cu Ag Se\n1 1 1 1 4\ndirect\n0.500000 0.500000 -0.000000 In\n0.750000 0.250000 0.499999 Ga\n0.000000 0.000000 0.000000 Cu\n0.250000 0.750000 0.499999 Ag\n0.654332 0.626654 0.529964 Se\n0.096689 0.124367 0.470034 Se\n0.875632 0.345667 0.972321 Se\n0.373346 0.903311 0.027678 Se\n",
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"formula_full": "In1 Ga1 Cu1 Ag1 Se4",
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{
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"created_at": "2022-09-04T14:36:21.237413Z",
"updated_at": "2022-09-04T14:36:21.237439Z",
"structure_string": "Na12 Al4 P12 N4 O36\n1.0\n9.311966 -0.000000 0.000000\n-0.000000 9.311966 0.000000\n0.000000 0.000000 9.311966\nNa Al P N O\n12 4 12 4 36\ndirect\n0.762894 0.737107 0.262894 Na\n0.737107 0.262894 0.762894 Na\n0.262894 0.762894 0.737107 Na\n0.237106 0.237106 0.237106 Na\n0.141956 0.358044 0.641956 Na\n0.358044 0.641956 0.141956 Na\n0.641956 0.141956 0.358044 Na\n0.451902 0.451902 0.451902 Na\n0.858044 0.858044 0.858044 Na\n0.048098 0.548098 0.951902 Na\n0.951902 0.048098 0.548098 Na\n0.548098 0.951902 0.048098 Na\n0.168833 0.831167 0.331167 Al\n0.668834 0.668834 0.668834 Al\n0.831167 0.331167 0.168833 Al\n0.331167 0.168833 0.831167 Al\n0.328375 0.079994 0.508821 P\n0.008821 0.171625 0.920007 P\n0.920007 0.008821 0.171625 P\n0.991179 0.671625 0.579994 P\n0.491179 0.828375 0.420007 P\n0.579994 0.991179 0.671625 P\n0.828375 0.420007 0.491179 P\n0.671625 0.579994 0.991179 P\n0.420007 0.491179 0.828375 P\n0.079994 0.508821 0.328375 P\n0.171625 0.920007 0.008821 P\n0.508821 0.328375 0.079994 P\n0.942548 0.557453 0.442548 N\n0.557453 0.442548 0.942548 N\n0.442548 0.942548 0.557453 N\n0.057452 0.057452 0.057452 N\n0.983798 0.902755 0.281686 O\n0.148564 0.249203 0.878827 O\n0.378826 0.351437 0.750798 O\n0.121174 0.648564 0.250798 O\n0.648564 0.250798 0.121174 O\n0.250798 0.121174 0.648564 O\n0.940234 0.086570 0.800176 O\n0.059767 0.586570 0.699825 O\n0.300175 0.559767 0.913430 O\n0.559767 0.913430 0.300175 O\n0.699825 0.059767 0.586570 O\n0.913430 0.300175 0.559767 O\n0.586570 0.699825 0.059767 O\n0.351437 0.750798 0.378826 O\n0.800176 0.940234 0.086570 O\n0.902755 0.281686 0.983798 O\n0.851437 0.749203 0.621174 O\n0.621174 0.851437 0.749203 O\n0.097245 0.781686 0.516203 O\n0.597245 0.718314 0.483798 O\n0.516203 0.097245 0.781686 O\n0.483798 0.597245 0.718314 O\n0.781686 0.516203 0.097245 O\n0.281686 0.983798 0.902755 O\n0.413430 0.199825 0.440234 O\n0.086570 0.800176 0.940234 O\n0.440234 0.413430 0.199825 O\n0.878827 0.148564 0.249203 O\n0.016203 0.402755 0.218314 O\n0.402755 0.218314 0.016203 O\n0.218314 0.016203 0.402755 O\n0.249203 0.878827 0.148564 O\n0.749203 0.621174 0.851437 O\n0.750798 0.378826 0.351437 O\n0.199825 0.440234 0.413430 O\n0.718314 0.483798 0.597245 O\n",
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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_full": "Li4 Mn2 Cr2 P4 O16",
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{
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"created_at": "2022-09-04T14:36:34.814619Z",
"updated_at": "2022-09-04T14:36:34.814635Z",
"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n3.407662 -0.000000 0.000000\n-1.703831 2.951102 0.000006\n-0.000004 0.000040 35.176653\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.333337 0.666674 0.709437 Te\n0.666646 0.333293 0.038554 Te\n0.666675 0.333351 0.145089 Te\n0.333326 0.666652 0.602285 Te\n0.333330 0.666659 0.091761 Mo\n0.333334 0.666669 0.466932 Mo\n0.666669 0.333339 0.288285 W\n0.666661 0.333324 0.655938 W\n0.333325 0.666647 0.335304 Se\n0.333361 0.666723 0.241266 Se\n0.666670 0.333340 0.424303 S\n0.666664 0.333329 0.509596 S\n",
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{
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{
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}