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{
"id": "jvasp-59070",
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"structure_string": "K12 B4 S12\n1.0\n0.000000 9.994618 0.237244\n6.230045 0.000000 0.000000\n0.000000 -4.923002 -11.585480\nK B S\n12 4 12\ndirect\n0.459064 0.710764 0.587620 K\n0.540936 0.210763 0.912380 K\n0.540936 0.289237 0.412380 K\n0.459064 0.789237 0.087620 K\n0.779322 0.818064 0.894727 K\n0.220679 0.318063 0.605273 K\n0.220678 0.181937 0.105273 K\n0.779322 0.681937 0.394727 K\n0.108766 0.542346 0.850166 K\n0.891235 0.042345 0.649834 K\n0.891235 0.457655 0.149834 K\n0.108766 0.957655 0.350166 K\n0.268612 0.643974 0.258259 B\n0.731389 0.143973 0.241742 B\n0.731389 0.356027 0.741742 B\n0.268612 0.856027 0.758259 B\n0.430204 0.686907 0.832450 S\n0.569797 0.186907 0.667551 S\n0.569797 0.313094 0.167551 S\n0.430204 0.813094 0.332450 S\n0.149495 0.810958 0.603742 S\n0.850506 0.310958 0.896259 S\n0.850506 0.189043 0.396259 S\n0.149495 0.689043 0.103742 S\n0.215391 0.439861 0.339963 S\n0.784609 0.939861 0.160038 S\n0.784609 0.560140 0.660038 S\n0.215392 0.060139 0.839963 S\n",
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{
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"structure_string": "Li4 Mn8 O12 F4\n1.0\n5.867974 0.040253 -0.298586\n-0.157473 6.055480 -0.084399\n-0.028492 0.036834 8.360033\nLi Mn O F\n4 8 12 4\ndirect\n0.209060 0.003244 0.106174 Li\n0.709062 0.503244 0.606171 Li\n0.790941 0.996755 0.893825 Li\n0.290939 0.496754 0.393828 Li\n0.250003 0.749994 0.749998 Mn\n0.749996 0.250005 0.250002 Mn\n0.000001 0.500003 0.000000 Mn\n0.500000 -0.000003 0.500000 Mn\n0.750000 0.750003 0.249995 Mn\n-0.000001 -0.000001 0.500000 Mn\n0.500001 0.500002 0.000001 Mn\n0.249999 0.249996 0.750002 Mn\n0.241778 0.287022 0.979375 O\n0.226733 0.725033 0.975894 O\n0.726724 0.225041 0.475893 O\n0.456778 0.501975 0.764451 O\n0.956774 0.001986 0.264450 O\n0.741783 0.787030 0.479372 O\n0.543222 0.498023 0.235547 O\n0.258216 0.212969 0.520626 O\n0.773267 0.274966 0.024106 O\n0.273278 0.774958 0.524107 O\n0.043225 0.998012 0.735549 O\n0.758223 0.712977 0.020625 O\n0.472882 0.993847 0.233307 F\n0.527118 0.006151 0.766692 F\n0.027114 0.506157 0.266693 F\n0.972886 0.493841 0.733306 F\n",
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{
"id": "jvasp-112985",
"created_at": "2022-09-04T14:38:45.251639Z",
"updated_at": "2022-09-04T14:38:45.251664Z",
"structure_string": "K8 Mo4 S12 O4\n1.0\n7.018768 -0.000000 0.000000\n0.000000 9.053790 0.000000\n-0.000000 -0.000000 11.190742\nK Mo S O\n8 4 12 4\ndirect\n0.250000 0.450473 0.190738 K\n0.250000 0.950473 0.309262 K\n0.750000 0.549527 0.809262 K\n0.750000 0.049527 0.690738 K\n0.250000 0.157774 0.873583 K\n0.250000 0.657774 0.626417 K\n0.750000 0.842226 0.126417 K\n0.750000 0.342226 0.373583 K\n0.750000 0.260353 0.044558 Mo\n0.750000 0.760353 0.455442 Mo\n0.250000 0.239647 0.544557 Mo\n0.250000 0.739647 0.955442 Mo\n0.497108 0.151270 0.122283 S\n0.502892 0.848730 0.877717 S\n-0.002892 0.348730 0.622283 S\n0.002892 0.151270 0.122283 S\n0.497108 0.651270 0.377717 S\n0.002892 0.651270 0.377717 S\n0.250000 0.504799 0.900713 S\n0.502892 0.348730 0.622283 S\n0.750000 0.495201 0.099286 S\n0.750000 0.995201 0.400714 S\n0.250000 0.004799 0.599286 S\n-0.002892 0.848730 0.877717 S\n0.750000 0.744253 0.611294 O\n0.250000 0.255747 0.388706 O\n0.250000 0.755747 0.111294 O\n0.750000 0.244253 0.888706 O\n",
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{
"id": "jvasp-59008",
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"updated_at": "2022-09-04T14:38:38.621543Z",
"structure_string": "Cu12 Sb4 Se12\n1.0\n7.065150 0.000000 0.000000\n0.000000 7.981656 0.000000\n0.000000 0.000000 10.535971\nCu Sb Se\n12 4 12\ndirect\n0.072015 0.667256 0.250000 Cu\n0.572015 0.832745 0.750000 Cu\n0.927985 0.332745 0.750000 Cu\n0.427985 0.167255 0.250000 Cu\n0.227606 0.096361 0.044268 Cu\n0.727606 0.403639 0.955732 Cu\n0.272394 0.596361 0.455732 Cu\n0.772394 0.903639 0.544267 Cu\n0.772394 0.903639 0.955732 Cu\n0.272394 0.596361 0.044268 Cu\n0.727606 0.403639 0.544267 Cu\n0.227606 0.096361 0.455732 Cu\n0.905793 0.242116 0.250000 Sb\n0.405793 0.257884 0.750000 Sb\n0.594207 0.742117 0.250000 Sb\n0.094207 0.757884 0.750000 Sb\n0.341847 0.846597 0.931672 Se\n0.841847 0.653404 0.068328 Se\n0.658153 0.153404 0.431672 Se\n0.158153 0.346596 0.568328 Se\n0.138811 0.984673 0.250000 Se\n0.638811 0.515327 0.750000 Se\n0.361189 0.484673 0.250000 Se\n0.861189 0.015327 0.750000 Se\n0.658153 0.153404 0.068328 Se\n0.158153 0.346596 0.931672 Se\n0.841847 0.653404 0.431672 Se\n0.341847 0.846597 0.568328 Se\n",
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{
"id": "jvasp-27156",
"created_at": "2022-09-04T14:38:32.885815Z",
"updated_at": "2022-09-04T14:38:32.885831Z",
"structure_string": "Rb2 Ta2 Ge6 O18\n1.0\n3.558410 -6.163348 -0.000000\n3.558410 6.163348 0.000000\n0.000000 0.000000 10.294941\nRb Ta Ge O\n2 2 6 18\ndirect\n0.666667 0.333333 0.000000 Rb\n0.666667 0.333333 0.500000 Rb\n0.333333 0.666667 0.000000 Ta\n0.333333 0.666667 0.500000 Ta\n0.074978 0.785111 0.750000 Ge\n0.710134 0.925022 0.750000 Ge\n0.214889 0.289866 0.750000 Ge\n0.214889 0.925022 0.250000 Ge\n0.074978 0.289866 0.250000 Ge\n0.710134 0.785111 0.250000 Ge\n0.559772 0.659570 0.109686 O\n0.099798 0.659570 0.609686 O\n0.340430 0.440227 0.609686 O\n0.099798 0.659570 0.890314 O\n0.340430 0.440227 0.890314 O\n0.559772 0.900202 0.890314 O\n0.340429 0.900202 0.109686 O\n0.559772 0.659570 0.390314 O\n0.801646 0.732789 0.750000 O\n0.099798 0.440228 0.109686 O\n0.267211 0.068858 0.750000 O\n0.931142 0.198353 0.750000 O\n0.099798 0.440228 0.390314 O\n0.801647 0.068858 0.250000 O\n0.931142 0.732789 0.250000 O\n0.267211 0.198353 0.250000 O\n0.340429 0.900202 0.390314 O\n0.559772 0.900202 0.609686 O\n",
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{
"id": "jvasp-112914",
"created_at": "2022-09-04T14:38:45.142182Z",
"updated_at": "2022-09-04T14:38:45.142216Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.772613 0.021218 1.043509\n0.680186 6.337507 0.441842\n0.037805 0.017894 7.570748\nLi Mn Co O\n8 2 4 14\ndirect\n0.715454 0.580652 0.071015 Li\n0.423839 0.143178 0.657272 Li\n0.148468 0.727947 0.204463 Li\n0.576161 0.856822 0.342729 Li\n0.284545 0.419348 0.928985 Li\n-0.000000 -0.000000 0.500000 Li\n0.851531 0.272053 0.795537 Li\n0.500000 0.000000 0.000000 Li\n0.639405 0.718967 0.719857 Mn\n0.360594 0.281033 0.280143 Mn\n0.213901 0.571835 0.571452 Co\n0.929533 0.141337 0.141314 Co\n0.070466 0.858663 0.858686 Co\n0.786098 0.428165 0.428549 Co\n0.758308 0.979439 0.747930 O\n0.963327 0.587146 0.807454 O\n0.676394 0.159859 0.381143 O\n0.392289 0.714611 0.945769 O\n0.840635 0.870372 0.096683 O\n0.537633 0.444037 0.663733 O\n0.241691 0.020561 0.252070 O\n0.108765 0.305608 0.522834 O\n0.462366 0.555963 0.336267 O\n0.159364 0.129629 0.903317 O\n0.891235 0.694393 0.477166 O\n0.323606 0.840142 0.618857 O\n0.036672 0.412854 0.192546 O\n0.607710 0.285390 0.054231 O\n",
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{
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"created_at": "2022-09-04T14:38:32.939119Z",
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"structure_string": "Tl4 P4 Pb4 S16\n1.0\n6.614424 0.000000 0.000000\n0.000000 8.675909 0.000000\n0.000000 0.000000 12.496355\nTl P Pb S\n4 4 4 16\ndirect\n0.750000 0.624803 0.393805 Tl\n0.250000 0.375197 0.606195 Tl\n0.250000 0.124803 0.106195 Tl\n0.750000 0.875197 0.893805 Tl\n0.250000 0.873399 0.346998 P\n0.750000 0.126601 0.653003 P\n0.750000 0.373399 0.153003 P\n0.250000 0.626601 0.846998 P\n0.250000 0.607594 0.129838 Pb\n0.750000 0.392406 0.870163 Pb\n0.750000 0.107594 0.370162 Pb\n0.250000 0.892406 0.629838 Pb\n0.498427 0.863811 0.247929 S\n0.998426 0.136189 0.752072 S\n0.498427 0.636189 0.747929 S\n0.998426 0.363811 0.252071 S\n0.501573 0.136189 0.752072 S\n0.001573 0.863811 0.247929 S\n0.250000 0.421959 0.931848 S\n0.750000 0.314037 0.551567 S\n0.750000 0.921960 0.568152 S\n0.250000 0.078041 0.431848 S\n0.250000 0.814037 0.948434 S\n0.750000 0.185963 0.051566 S\n0.001573 0.636189 0.747929 S\n0.250000 0.685963 0.448434 S\n0.750000 0.578041 0.068152 S\n0.501573 0.363811 0.252071 S\n",
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{
"id": "jvasp-116891",
"created_at": "2022-09-04T14:38:45.293209Z",
"updated_at": "2022-09-04T14:38:45.293229Z",
"structure_string": "Li4 Ti2 Fe6 O16\n1.0\n5.652902 -0.000000 0.000000\n-2.826451 4.895557 0.000000\n-0.000000 -0.000000 9.344248\nLi Ti Fe O\n4 2 6 16\ndirect\n0.333334 0.666667 0.893984 Li\n0.000000 0.000000 0.995946 Li\n0.000000 0.000000 0.495946 Li\n0.666667 0.333334 0.393984 Li\n0.333334 0.666667 0.496101 Ti\n0.666667 0.333334 0.996101 Ti\n0.826420 0.173580 0.715399 Fe\n0.826420 0.652840 0.715399 Fe\n0.347160 0.173580 0.715399 Fe\n0.173580 0.347161 0.215399 Fe\n0.173581 0.826420 0.215399 Fe\n0.652840 0.826420 0.215399 Fe\n0.329940 0.164969 0.100528 O\n0.835031 0.670061 0.100528 O\n0.666667 0.333334 0.602082 O\n0.517462 0.034924 0.837685 O\n0.517462 0.482538 0.837685 O\n0.670060 0.835031 0.600528 O\n0.482538 0.517462 0.337685 O\n0.034924 0.517462 0.337685 O\n0.164969 0.329940 0.600528 O\n0.000000 0.000000 0.806087 O\n0.000000 0.000000 0.306087 O\n0.333334 0.666667 0.102082 O\n0.965076 0.482538 0.837685 O\n0.164970 0.835031 0.600528 O\n0.482538 0.965076 0.337685 O\n0.835030 0.164969 0.100528 O\n",
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{
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"updated_at": "2022-09-04T14:38:36.788800Z",
"structure_string": "K8 Rb4 Bi4 Se12\n1.0\n9.863491 0.000000 0.000000\n0.000000 9.863491 0.000000\n-0.000000 -0.000000 9.863491\nK Rb Bi Se\n8 4 4 12\ndirect\n0.178953 0.678953 0.821047 K\n0.678953 0.821047 0.178953 K\n0.821047 0.178953 0.678953 K\n0.321047 0.321047 0.321047 K\n0.685693 0.185693 0.314307 K\n0.185693 0.314307 0.685693 K\n0.314307 0.685693 0.185693 K\n0.814307 0.814307 0.814307 K\n0.928810 0.428810 0.071190 Rb\n0.428810 0.071190 0.928810 Rb\n0.071190 0.928810 0.428810 Rb\n0.571190 0.571190 0.571190 Rb\n0.035814 0.035814 0.035814 Bi\n0.535814 0.464186 0.964186 Bi\n0.964186 0.535814 0.464186 Bi\n0.464186 0.964186 0.535814 Bi\n0.001655 0.773066 0.108013 Se\n0.891987 0.501655 0.726934 Se\n0.273066 0.391987 0.998345 Se\n0.501655 0.726934 0.891987 Se\n0.391987 0.998345 0.273066 Se\n0.773066 0.108013 0.001655 Se\n0.998345 0.273066 0.391987 Se\n0.108013 0.001655 0.773066 Se\n0.726934 0.891987 0.501655 Se\n0.498345 0.226934 0.608013 Se\n0.608013 0.498345 0.226934 Se\n0.226934 0.608013 0.498345 Se\n",
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{
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"structure_string": "Cu12 Bi4 S12\n1.0\n6.754786 0.000000 0.000000\n0.000000 7.532961 0.000000\n0.000000 0.000000 10.650028\nCu Bi S\n12 4 12\ndirect\n0.627218 0.364859 0.082625 Cu\n0.872783 0.635141 0.582625 Cu\n0.063564 0.311484 0.599313 Cu\n0.029919 0.952997 0.546737 Cu\n0.436436 0.688516 0.099313 Cu\n0.127218 0.135141 0.917375 Cu\n0.372783 0.864859 0.417375 Cu\n0.936436 0.811484 0.900687 Cu\n0.529919 0.547003 0.453263 Cu\n0.563565 0.188516 0.400687 Cu\n0.970082 0.452997 0.953263 Cu\n0.470081 0.047003 0.046737 Cu\n0.127052 0.327882 0.260624 Bi\n0.372949 0.672118 0.760624 Bi\n0.627052 0.172118 0.739377 Bi\n0.872949 0.827882 0.239377 Bi\n0.397314 0.320702 0.567291 S\n0.102686 0.679298 0.067291 S\n0.602687 0.820702 0.932709 S\n0.120829 0.944062 0.750533 S\n0.411069 0.305651 0.924853 S\n0.088931 0.694349 0.424853 S\n0.911069 0.194349 0.075147 S\n0.588931 0.805651 0.575147 S\n0.379171 0.055938 0.250532 S\n0.897314 0.179298 0.432709 S\n0.879171 0.444062 0.749468 S\n0.620830 0.555938 0.249468 S\n",
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"spacegroup": 19
},
{
"id": "jvasp-119672",
"created_at": "2022-09-04T14:38:36.707029Z",
"updated_at": "2022-09-04T14:38:36.707056Z",
"structure_string": "Ti4 Cr4 Ag4 S16\n1.0\n7.171213 -0.000000 0.000000\n0.000000 7.277131 0.000000\n-0.000000 -0.000000 10.649043\nTi Cr Ag S\n4 4 4 16\ndirect\n0.750000 -0.000041 0.250014 Ti\n0.250000 0.000041 0.749986 Ti\n0.250000 0.500041 0.750014 Ti\n0.750000 0.499958 0.249986 Ti\n0.250000 0.250016 0.110118 Cr\n0.750000 0.749984 0.889881 Cr\n0.750000 0.249984 0.610118 Cr\n0.250000 0.750016 0.389882 Cr\n0.250000 0.750067 0.112261 Ag\n0.750000 0.249933 0.887739 Ag\n0.750000 0.749933 0.612261 Ag\n0.250000 0.250067 0.387739 Ag\n0.250000 0.973611 0.523769 S\n0.750000 0.026389 0.476231 S\n0.250000 0.026451 0.976205 S\n0.750000 0.973549 0.023794 S\n0.750000 0.473549 0.476206 S\n0.250000 0.526451 0.523794 S\n0.483749 0.250011 0.728470 S\n0.983749 0.749989 0.271530 S\n0.516251 0.249989 0.228470 S\n0.483749 0.750011 0.771530 S\n0.016251 0.750011 0.771530 S\n0.983749 0.249989 0.228470 S\n0.250000 0.473611 0.976231 S\n0.016251 0.250011 0.728470 S\n0.516251 0.749989 0.271530 S\n0.750000 0.526389 0.023769 S\n",
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"elements": [
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],
"chemical_system": "Ag-Cr-S-Ti",
"density": 4.0158152543935675,
"density_atomic": 0.05038423112601271,
"volume": 555.7294291138636,
"volume_molar": 11.952431594993316,
"formula_full": "Ti4 Cr4 Ag4 S16",
"formula_reduced": "TiCrAgS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 63
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{
"id": "jvasp-112129",
"created_at": "2022-09-04T14:38:45.159924Z",
"updated_at": "2022-09-04T14:38:45.159942Z",
"structure_string": "Zn1 H14 C9 O4\n1.0\n4.602189 0.115475 -0.437349\n-1.973714 4.343801 -0.351658\n-0.374472 -0.049715 11.741427\nZn H C O\n1 14 9 4\ndirect\n0.476182 0.267920 0.829069 Zn\n0.573153 0.694569 0.452172 H\n0.589462 0.438110 0.114674 H\n0.289033 0.454943 0.190996 H\n0.103275 0.929328 0.382993 H\n0.010403 0.585921 0.294008 H\n0.496121 0.351241 0.365411 H\n0.011864 0.345313 0.476286 H\n0.559742 0.844691 0.002447 H\n0.273834 0.896448 0.080368 H\n0.917918 -0.006827 0.188751 H\n0.630093 -0.008671 0.274484 H\n0.237219 0.912860 0.560974 H\n0.937519 0.825182 0.645199 H\n0.699726 0.284681 0.556587 H\n0.100010 0.494036 0.960689 C\n0.362001 0.728242 0.048441 C\n0.486679 0.592440 0.148752 C\n0.738556 0.845993 0.236269 C\n0.868242 0.455429 0.512749 C\n0.688579 0.554302 0.414973 C\n0.080547 0.725476 0.602222 C\n0.291324 0.657690 0.695940 C\n0.904149 0.732135 0.332845 C\n0.128918 0.259986 0.914227 O\n0.439483 0.852351 0.784813 O\n0.318299 0.401738 0.684693 O\n0.845225 0.540622 0.937165 O\n",
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],
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"density_atomic": 0.1183535709734621,
"volume": 236.57925797843748,
"volume_molar": 5.088262830151798,
"formula_full": "Zn1 H14 C9 O4",
"formula_reduced": "ZnH14C9O4",
"formula_anonymous": "AB4C9D14",
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"spacegroup": 1
}
]
}