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{
"id": "jvasp-98895",
"created_at": "2022-09-04T14:35:54.706894Z",
"updated_at": "2022-09-04T14:35:54.706920Z",
"structure_string": "Re12 S16 Cl4\n1.0\n6.431441 0.028690 0.000000\n-1.764533 9.706998 0.000000\n0.000000 0.000000 11.481762\nRe S Cl\n12 16 4\ndirect\n0.753105 0.067599 0.022259 Re\n0.746895 0.432401 0.522259 Re\n0.253105 0.567599 0.477741 Re\n0.875293 0.833572 0.066035 Re\n0.624708 0.666428 0.566035 Re\n0.592534 0.561847 0.352342 Re\n0.092534 0.061847 0.147658 Re\n0.375292 0.333572 0.433965 Re\n0.124708 0.166428 0.933965 Re\n0.407466 0.438153 0.647658 Re\n0.246896 0.932401 0.977741 Re\n0.907466 0.938153 0.852342 Re\n0.756769 0.529934 0.715948 S\n0.256769 0.029933 0.784052 S\n0.072599 0.334410 0.560536 S\n0.572599 0.834410 0.939463 S\n0.801610 0.161360 0.827204 S\n0.427401 0.165590 0.060537 S\n0.469356 0.773836 0.405998 S\n0.743232 0.970067 0.215948 S\n0.030645 0.726164 0.905998 S\n0.243232 0.470067 0.284052 S\n0.969356 0.273836 0.094002 S\n0.301610 0.661360 0.672795 S\n0.927401 0.665590 0.439463 S\n0.530644 0.226164 0.594002 S\n0.198391 0.838640 0.172795 S\n0.698390 0.338640 0.327205 S\n0.792243 0.892296 0.645686 Cl\n0.707758 0.607704 0.145686 Cl\n0.292243 0.392296 0.854314 Cl\n0.207757 0.107704 0.354314 Cl\n",
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],
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{
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"structure_string": "Re1\n1.0\n2.405326 0.000000 1.388715\n0.801776 2.267763 1.388715\n-0.000000 -0.000000 2.777432\nRe\n1\ndirect\n0.000000 0.000000 0.000000 Re\n",
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},
{
"id": "jvasp-16088",
"created_at": "2022-09-04T14:36:14.450873Z",
"updated_at": "2022-09-04T14:36:14.450889Z",
"structure_string": "Re1\n1.0\n2.405325 0.000000 1.388715\n0.801775 2.267761 1.388715\n-0.000000 -0.000000 2.777430\nRe\n1\ndirect\n0.000000 0.000000 0.000000 Re\n",
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"spacegroup": 225
},
{
"id": "jvasp-98046",
"created_at": "2022-09-04T14:35:57.192737Z",
"updated_at": "2022-09-04T14:35:57.192760Z",
"structure_string": "Rb8 Zr6 Te32\n1.0\n11.074563 0.013943 -1.335587\n-4.800679 9.979960 -1.335587\n-0.006386 -0.010172 15.112276\nRb Zr Te\n8 6 32\ndirect\n0.747764 0.448985 0.429039 Rb\n0.551015 0.252236 0.070961 Rb\n0.252236 0.551015 0.570961 Rb\n0.448985 0.747764 0.929039 Rb\n0.245446 0.969844 0.368135 Rb\n0.030156 0.754554 0.131865 Rb\n0.754554 0.030156 0.631865 Rb\n0.969844 0.245446 0.868135 Rb\n0.106683 0.893317 0.750000 Zr\n0.893317 0.106683 0.250000 Zr\n0.432329 0.210162 0.728504 Zr\n0.567671 0.789837 0.271496 Zr\n0.210162 0.432329 0.228503 Zr\n0.789837 0.567671 0.771496 Zr\n0.402103 0.882077 0.159584 Te\n0.623618 0.081441 0.285506 Te\n0.081441 0.623618 0.785506 Te\n0.376382 0.918559 0.714494 Te\n0.117923 0.597897 0.340416 Te\n0.882076 0.402103 0.659584 Te\n0.168172 0.526719 0.055268 Te\n0.455849 0.575271 0.378602 Te\n0.424729 0.544151 0.121398 Te\n0.544150 0.424729 0.621398 Te\n0.575270 0.455849 0.878602 Te\n0.473281 0.831827 0.444732 Te\n0.918558 0.376382 0.214494 Te\n0.597897 0.117923 0.840416 Te\n0.637350 0.734078 0.741440 Te\n0.847619 0.911706 0.376125 Te\n0.362649 0.265922 0.258559 Te\n0.734078 0.637350 0.241440 Te\n0.911705 0.847619 0.876126 Te\n0.152381 0.088294 0.623874 Te\n0.088294 0.152381 0.123874 Te\n0.526718 0.168172 0.555268 Te\n0.198165 0.904818 0.946507 Te\n0.095181 0.801834 0.553493 Te\n0.801834 0.095182 0.053493 Te\n0.904818 0.198166 0.446506 Te\n0.249277 0.156411 0.875177 Te\n0.843589 0.750722 0.624822 Te\n0.750722 0.843589 0.124822 Te\n0.156410 0.249277 0.375177 Te\n0.265922 0.362650 0.758559 Te\n0.831827 0.473281 0.944732 Te\n",
"nsites": 46,
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"elements": [
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],
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"density": 5.281094978191493,
"density_atomic": 0.02752883016397253,
"volume": 1670.9754728408698,
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"formula_full": "Rb8 Zr6 Te32",
"formula_reduced": "Rb4Zr3Te16",
"formula_anonymous": "A3B4C16",
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"spacegroup": 15
},
{
"id": "jvasp-52914",
"created_at": "2022-09-04T14:37:01.547788Z",
"updated_at": "2022-09-04T14:37:01.547819Z",
"structure_string": "Rb8 Zn4 H16\n1.0\n6.002009 0.000000 0.000000\n0.000000 8.078171 0.000000\n0.000000 0.000000 10.562090\nRb Zn H\n8 4 16\ndirect\n0.750000 0.339038 0.094164 Rb\n0.750000 0.839038 0.405836 Rb\n0.250000 0.660962 0.905836 Rb\n0.250000 0.160962 0.594164 Rb\n0.750000 0.016430 0.813692 Rb\n0.750000 0.516430 0.686308 Rb\n0.250000 0.983570 0.186308 Rb\n0.250000 0.483570 0.313692 Rb\n0.250000 0.240702 0.917336 Zn\n0.250000 0.740702 0.582664 Zn\n0.750000 0.759298 0.082664 Zn\n0.750000 0.259298 0.417336 Zn\n0.750000 0.192951 0.568000 H\n0.750000 0.692951 0.932000 H\n0.250000 0.034591 0.907452 H\n0.250000 0.534591 0.592548 H\n0.750000 0.965409 0.092548 H\n0.750000 0.465409 0.407452 H\n0.977106 0.683318 0.153152 H\n0.522894 0.683318 0.153152 H\n0.477106 0.316682 0.846848 H\n0.022894 0.816682 0.653152 H\n0.022894 0.316682 0.846848 H\n0.477106 0.816682 0.653152 H\n0.250000 0.307049 0.068000 H\n0.977106 0.183318 0.346848 H\n0.522894 0.183318 0.346848 H\n0.250000 0.807049 0.432000 H\n",
"nsites": 28,
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"elements": [
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"H"
],
"chemical_system": "H-Rb-Zn",
"density": 3.117750050463676,
"density_atomic": 0.05467622009674515,
"volume": 512.105627463937,
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"formula_full": "Rb8 Zn4 H16",
"formula_reduced": "Rb2ZnH4",
"formula_anonymous": "AB2C4",
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"spacegroup": 62
},
{
"id": "jvasp-54491",
"created_at": "2022-09-04T14:38:36.670920Z",
"updated_at": "2022-09-04T14:38:36.670946Z",
"structure_string": "Rb8 Zn4 Cl16\n1.0\n7.137058 0.000000 0.000000\n0.000000 9.297487 0.000000\n0.000000 0.000000 12.557915\nRb Zn Cl\n8 4 16\ndirect\n0.749264 0.871702 0.911510 Rb\n0.249264 0.478371 0.826962 Rb\n0.749264 0.521630 0.173038 Rb\n0.249264 0.978371 0.673037 Rb\n0.249264 0.628299 0.411510 Rb\n0.249264 0.128298 0.088490 Rb\n0.749264 0.371702 0.588490 Rb\n0.749264 0.021630 0.326962 Rb\n0.249361 0.726967 0.076755 Zn\n0.249361 0.226967 0.423245 Zn\n0.749361 0.773033 0.576755 Zn\n0.749361 0.273033 0.923245 Zn\n0.492102 0.173628 0.846093 Cl\n0.249185 0.313360 0.594060 Cl\n0.249526 0.983587 0.406860 Cl\n0.749185 0.186640 0.094061 Cl\n0.492102 0.673628 0.653906 Cl\n0.249526 0.483587 0.093140 Cl\n0.749185 0.686641 0.405939 Cl\n-0.007898 0.826373 0.153906 Cl\n0.249185 0.813360 0.905939 Cl\n-0.007898 0.326372 0.346094 Cl\n0.006699 0.673502 0.653726 Cl\n0.749527 0.016413 0.593140 Cl\n0.006699 0.173502 0.846273 Cl\n0.506699 0.826498 0.153726 Cl\n0.749527 0.516413 0.906860 Cl\n0.506699 0.326498 0.346273 Cl\n",
"nsites": 28,
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],
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"density": 3.014244161185938,
"density_atomic": 0.03360126952950181,
"volume": 833.3018481761854,
"volume_molar": 17.92236080458978,
"formula_full": "Rb8 Zn4 Cl16",
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"formula_anonymous": "AB2C4",
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"spacegroup": 62
},
{
"id": "jvasp-88222",
"created_at": "2022-09-04T14:36:16.184413Z",
"updated_at": "2022-09-04T14:36:16.184437Z",
"structure_string": "Rb8 Zn4 Cl16\n1.0\n7.138152 0.000000 0.000000\n0.000000 9.295348 0.000000\n0.000000 0.000000 12.560125\nRb Zn Cl\n8 4 16\ndirect\n0.750000 0.371958 0.588301 Rb\n0.750000 0.521405 0.173124 Rb\n0.750000 0.021405 0.326876 Rb\n0.750000 0.871958 0.911700 Rb\n0.250000 0.628042 0.411700 Rb\n0.250000 0.478595 0.826876 Rb\n0.250000 0.978595 0.673124 Rb\n0.250000 0.128042 0.088301 Rb\n0.750000 0.773246 0.576856 Zn\n0.250000 0.726754 0.076856 Zn\n0.250000 0.226754 0.423145 Zn\n0.750000 0.273246 0.923145 Zn\n0.007226 0.673883 0.654046 Cl\n0.750000 0.686338 0.406193 Cl\n0.992773 0.826117 0.154045 Cl\n0.492773 0.173883 0.845955 Cl\n0.507226 0.326117 0.345955 Cl\n0.750000 0.016685 0.592919 Cl\n0.492773 0.673883 0.654046 Cl\n0.507226 0.826117 0.154045 Cl\n0.007226 0.173883 0.845955 Cl\n0.750000 0.186338 0.093807 Cl\n0.250000 0.813663 0.906193 Cl\n0.250000 0.313662 0.593808 Cl\n0.750000 0.516685 0.907082 Cl\n0.250000 0.983315 0.407081 Cl\n0.250000 0.483315 0.092919 Cl\n0.992773 0.326117 0.345955 Cl\n",
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],
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"volume": 833.3844768270784,
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"formula_full": "Rb8 Zn4 Cl16",
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},
{
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"created_at": "2022-09-04T14:37:04.139385Z",
"updated_at": "2022-09-04T14:37:04.139410Z",
"structure_string": "Rb8 Yb2 I12\n1.0\n9.937687 0.003515 0.078514\n0.077924 9.937382 0.078514\n0.003542 0.003515 9.937996\nYb Rb I\n2 8 12\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.131455 0.750000 0.368545 Rb\n0.750000 0.368546 0.131454 Rb\n0.368545 0.131455 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.250000 0.631455 0.868545 Rb\n0.631455 0.868545 0.250000 Rb\n0.750000 0.750001 0.750000 Rb\n0.868545 0.250001 0.631455 Rb\n0.558603 0.199938 0.429619 I\n0.699938 0.058604 0.929620 I\n0.441396 0.800063 0.570380 I\n0.929620 0.699938 0.058603 I\n0.570380 0.441397 0.800062 I\n0.800062 0.570381 0.441396 I\n0.429619 0.558604 0.199938 I\n0.941397 0.070381 0.300062 I\n0.300062 0.941397 0.070380 I\n0.070380 0.300063 0.941397 I\n0.199938 0.429620 0.558603 I\n0.058603 0.929620 0.699938 I\n",
"nsites": 22,
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],
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"density": 4.319090601386984,
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"volume": 981.4145337522159,
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"formula_full": "Rb8 Yb2 I12",
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},
{
"id": "jvasp-112263",
"created_at": "2022-09-04T14:38:26.170285Z",
"updated_at": "2022-09-04T14:38:26.170312Z",
"structure_string": "Rb8 Ti2 O8\n1.0\n6.545979 0.023647 1.243030\n2.356459 5.934056 2.077656\n0.055750 -0.004123 9.918572\nRb Ti O\n8 2 8\ndirect\n0.240283 0.764571 0.035695 Rb\n0.280937 0.507637 0.438484 Rb\n0.252413 0.407927 0.841169 Rb\n0.211098 0.970814 0.625929 Rb\n0.788902 0.029188 0.374071 Rb\n0.747586 0.592075 0.158831 Rb\n0.719063 0.492365 0.561516 Rb\n0.759717 0.235431 0.964305 Rb\n0.730283 0.842499 0.751909 Ti\n0.269717 0.157503 0.248091 Ti\n0.126767 0.165558 0.103172 O\n0.049034 0.295748 0.370963 O\n0.449287 0.323816 0.187726 O\n0.564961 0.132869 0.654547 O\n0.435039 0.867133 0.345453 O\n0.550713 0.676185 0.812274 O\n0.950966 0.704253 0.629037 O\n0.873233 0.834444 0.896828 O\n",
"nsites": 18,
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"elements": [
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"O"
],
"chemical_system": "O-Rb-Ti",
"density": 3.920503449665207,
"density_atomic": 0.046830867806546564,
"volume": 384.36187162612754,
"volume_molar": 12.859340520608832,
"formula_full": "Rb8 Ti2 O8",
"formula_reduced": "Rb4TiO4",
"formula_anonymous": "AB4C4",
"energy_above_hull": 1.028400259259259,
"spacegroup": 2
},
{
"id": "jvasp-86152",
"created_at": "2022-09-04T14:36:20.057075Z",
"updated_at": "2022-09-04T14:36:20.057098Z",
"structure_string": "Rb8 Te4\n1.0\n5.552971 -0.000000 0.000000\n0.000000 8.886730 0.000000\n0.000000 0.000000 10.977196\nRb Te\n8 4\ndirect\n0.250000 0.030921 0.179378 Rb\n0.750000 0.969079 0.820622 Rb\n0.750000 0.347175 0.070999 Rb\n0.250000 0.152825 0.570999 Rb\n0.250000 0.652825 0.929001 Rb\n0.250000 0.530921 0.320622 Rb\n0.750000 0.847175 0.429001 Rb\n0.750000 0.469079 0.679378 Rb\n0.250000 0.246536 0.884899 Te\n0.750000 0.253464 0.384899 Te\n0.250000 0.746536 0.615102 Te\n0.750000 0.753464 0.115101 Te\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Rb-Te",
"density": 3.6605505355353642,
"density_atomic": 0.022152484251498385,
"volume": 541.699967541488,
"volume_molar": 27.18494545185227,
"formula_full": "Rb8 Te4",
"formula_reduced": "Rb2Te",
"formula_anonymous": "AB2",
"energy_above_hull": 4.000000000001225e-05,
"spacegroup": 62
},
{
"id": "jvasp-4304",
"created_at": "2022-09-04T14:38:06.983406Z",
"updated_at": "2022-09-04T14:38:06.983418Z",
"structure_string": "Rb8 Te4\n1.0\n6.068502 0.000000 0.000000\n0.000000 7.827032 0.000000\n0.000000 0.000000 10.513159\nRb Te\n8 4\ndirect\n0.250000 0.999694 0.248714 Rb\n0.750000 0.000305 0.751286 Rb\n0.250000 0.499694 0.251286 Rb\n0.750000 0.500305 0.748714 Rb\n0.250000 0.751635 0.583305 Rb\n0.750000 0.248365 0.416695 Rb\n0.250000 0.251635 0.916695 Rb\n0.750000 0.748365 0.083305 Rb\n0.250000 0.750400 0.916624 Te\n0.750000 0.249600 0.083376 Te\n0.250000 0.250400 0.583376 Te\n0.750000 0.749600 0.416624 Te\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Rb-Te",
"density": 3.970940456369725,
"density_atomic": 0.024030865048692156,
"volume": 499.3578040443069,
"volume_molar": 25.060024879660943,
"formula_full": "Rb8 Te4",
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"formula_anonymous": "AB2",
"energy_above_hull": 0.00381,
"spacegroup": 194
},
{
"id": "jvasp-86754",
"created_at": "2022-09-04T14:36:21.260917Z",
"updated_at": "2022-09-04T14:36:21.260942Z",
"structure_string": "Rb8 Te4\n1.0\n5.553327 0.000000 0.000000\n0.000000 8.888047 0.000000\n0.000000 0.000000 10.975667\nRb Te\n8 4\ndirect\n0.250000 0.030861 0.179403 Rb\n0.750000 0.969139 0.820597 Rb\n0.750000 0.347256 0.071000 Rb\n0.250000 0.152745 0.571000 Rb\n0.250000 0.652745 0.929000 Rb\n0.250000 0.530862 0.320597 Rb\n0.750000 0.847256 0.429000 Rb\n0.750000 0.469139 0.679403 Rb\n0.250000 0.246568 0.884922 Te\n0.750000 0.253432 0.384922 Te\n0.250000 0.746568 0.615079 Te\n0.750000 0.753432 0.115078 Te\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Rb-Te",
"density": 3.6602833367254184,
"density_atomic": 0.02215086724952781,
"volume": 541.7395113618319,
"volume_molar": 27.186929938954755,
"formula_full": "Rb8 Te4",
"formula_reduced": "Rb2Te",
"formula_anonymous": "AB2",
"energy_above_hull": 4.000000000001225e-05,
"spacegroup": 62
}
]
}