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{
"id": "jvasp-119105",
"created_at": "2022-09-04T14:38:34.655180Z",
"updated_at": "2022-09-04T14:38:34.655208Z",
"structure_string": "Er4 Al18 Pd6\n1.0\n7.626344 0.008253 0.000000\n-3.772946 6.627674 0.000000\n0.000000 -0.000000 9.449468\nEr Al Pd\n4 18 6\ndirect\n0.994440 0.669855 0.250000 Er\n0.005558 0.330144 0.750000 Er\n0.669854 0.994441 0.250000 Er\n0.330144 0.005558 0.750000 Er\n0.452657 0.662772 0.750000 Al\n0.547342 0.337227 0.250000 Al\n0.662772 0.452657 0.750000 Al\n0.337227 0.547342 0.250000 Al\n0.332915 0.332915 0.937816 Al\n0.667083 0.667084 0.062184 Al\n0.667083 0.667084 0.437816 Al\n0.332915 0.332915 0.562184 Al\n0.334838 0.999928 0.076867 Al\n0.665161 0.000071 0.576867 Al\n0.999928 0.334838 0.423133 Al\n0.334838 0.999928 0.423133 Al\n0.000070 0.665161 0.576867 Al\n0.000070 0.665161 0.923133 Al\n0.999928 0.334838 0.076867 Al\n0.871604 0.871604 0.750000 Al\n0.128395 0.128395 0.250000 Al\n0.665161 0.000071 0.923133 Al\n0.000000 0.000000 0.000000 Pd\n0.671639 0.328359 -0.000000 Pd\n0.328359 0.671640 -0.000000 Pd\n0.328359 0.671640 0.500000 Pd\n0.671639 0.328359 0.500000 Pd\n0.000000 0.000000 0.500000 Pd\n",
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{
"id": "jvasp-112547",
"created_at": "2022-09-04T14:38:41.330430Z",
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"structure_string": "Rb3 In1 I6 O18\n1.0\n6.701798 -0.038267 -2.161653\n-2.161238 6.715720 0.288720\n0.048456 0.059776 10.618279\nRb In I O\n3 1 6 18\ndirect\n0.000000 0.000000 0.000000 Rb\n0.839413 0.020269 0.603774 Rb\n0.160588 0.979732 0.396227 Rb\n0.500000 0.500000 0.000000 In\n0.595939 0.453854 0.367941 I\n0.441622 0.031782 0.808921 I\n0.404062 0.546146 0.632059 I\n0.961083 0.523352 0.808841 I\n0.038918 0.476649 0.191160 I\n0.558378 0.968218 0.191080 I\n0.714777 0.153331 0.811920 O\n0.335258 0.435337 0.389944 O\n0.664743 0.564663 0.610057 O\n0.465108 0.389876 0.185794 O\n0.534893 0.610125 0.814206 O\n0.306681 0.157208 0.671975 O\n0.693320 0.842792 0.328026 O\n0.285224 0.846669 0.188080 O\n0.042507 0.448288 0.675408 O\n0.572661 0.822867 0.051056 O\n0.077778 0.795987 0.812335 O\n0.922222 0.204014 0.187666 O\n0.405263 0.801848 0.595133 O\n0.957494 0.551712 0.324593 O\n0.162756 0.455104 0.951684 O\n0.837245 0.544896 0.048316 O\n0.427340 0.177133 0.948944 O\n0.594737 0.198152 0.404867 O\n",
"nsites": 28,
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{
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"created_at": "2022-09-04T14:36:50.503314Z",
"updated_at": "2022-09-04T14:36:50.503341Z",
"structure_string": "Hf4 Sn4 S12\n1.0\n3.718905 -0.000000 0.000000\n-0.000000 9.248739 0.000000\n0.000000 0.000000 13.891704\nHf Sn S\n4 4 12\ndirect\n0.749999 0.837782 0.048887 Hf\n0.250000 0.162219 0.951112 Hf\n0.749999 0.337782 0.451112 Hf\n0.250000 0.662219 0.548887 Hf\n0.749999 0.461113 0.828268 Sn\n0.250000 0.538887 0.171732 Sn\n0.749999 0.961113 0.671732 Sn\n0.250000 0.038887 0.328268 Sn\n0.250000 0.269307 0.784441 S\n0.749999 0.730693 0.215559 S\n0.749999 0.827595 0.491622 S\n0.250000 0.172405 0.508378 S\n0.749999 0.327595 0.008378 S\n0.749999 0.487990 0.606450 S\n0.749999 0.987990 0.893549 S\n0.250000 0.012011 0.106450 S\n0.749999 0.230693 0.284441 S\n0.250000 0.512011 0.393550 S\n0.250000 0.672405 0.991622 S\n0.250000 0.769307 0.715559 S\n",
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"formula_full": "Hf4 Sn4 S12",
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{
"id": "jvasp-21751",
"created_at": "2022-09-04T14:37:06.672880Z",
"updated_at": "2022-09-04T14:37:06.672898Z",
"structure_string": "Rb4 V4 Se8\n1.0\n5.602246 0.000000 1.314180\n2.801123 6.777531 0.657090\n0.003601 0.000000 12.582705\nRb V Se\n4 4 8\ndirect\n0.948592 0.750000 0.102817 Rb\n0.301408 0.750000 0.397183 Rb\n0.051408 0.250000 0.897183 Rb\n0.698592 0.250000 0.602816 Rb\n0.125000 0.750000 0.750000 V\n0.875001 0.250000 0.250000 V\n0.625000 0.750000 0.750000 V\n0.375000 0.250000 0.250000 V\n0.277922 0.050834 0.141678 Se\n0.970435 0.449166 0.358322 Se\n0.671245 0.050834 0.358322 Se\n0.580401 0.449166 0.141678 Se\n0.722078 0.949166 0.858322 Se\n0.029565 0.550834 0.641678 Se\n0.328755 0.949166 0.641678 Se\n0.419599 0.550834 0.858322 Se\n",
"nsites": 16,
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"elements": [
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{
"id": "jvasp-63236",
"created_at": "2022-09-04T14:35:47.861491Z",
"updated_at": "2022-09-04T14:35:47.861529Z",
"structure_string": "Sb4 As4 Pd20\n1.0\n-0.000000 6.204188 6.204188\n6.204188 0.000000 6.204188\n6.204188 6.204188 -0.000000\nSb As Pd\n4 4 20\ndirect\n0.375000 0.875000 0.875000 Sb\n0.875000 0.875000 0.375000 Sb\n0.875000 0.375000 0.875000 Sb\n0.875000 0.875000 0.875000 Sb\n0.375000 0.875000 0.375000 As\n0.375000 0.375000 0.875000 As\n0.375000 0.375000 0.375000 As\n0.875000 0.375000 0.375000 As\n0.714137 0.714137 0.285863 Pd\n0.728463 0.090513 0.090513 Pd\n0.090513 0.090513 0.090513 Pd\n0.090513 0.728463 0.090513 Pd\n0.090513 0.090513 0.728463 Pd\n0.021537 0.659487 0.659487 Pd\n0.659487 0.659487 0.659487 Pd\n0.659487 0.659487 0.021537 Pd\n0.659487 0.021537 0.659487 Pd\n0.464137 0.035863 0.035863 Pd\n0.035863 0.464137 0.464137 Pd\n0.035863 0.035863 0.464137 Pd\n0.035863 0.464137 0.035863 Pd\n0.464137 0.035863 0.464137 Pd\n0.285863 0.714137 0.714137 Pd\n0.714137 0.285863 0.285863 Pd\n0.285863 0.714137 0.285863 Pd\n0.714137 0.285863 0.714137 Pd\n0.285863 0.285863 0.714137 Pd\n0.464137 0.464137 0.035863 Pd\n",
"nsites": 28,
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{
"id": "jvasp-45399",
"created_at": "2022-09-04T14:36:51.489999Z",
"updated_at": "2022-09-04T14:36:51.490012Z",
"structure_string": "Sr4 P4 S12\n1.0\n0.000000 6.684582 0.008852\n7.579378 0.000000 0.000000\n0.000000 -6.387342 -9.434799\nSr P S\n4 4 12\ndirect\n0.708493 0.611762 0.749674 Sr\n0.291507 0.111761 0.750326 Sr\n0.291507 0.388239 0.250326 Sr\n0.708493 0.888239 0.249674 Sr\n0.370744 0.608818 0.933869 P\n0.629257 0.108818 0.566131 P\n0.629256 0.391182 0.066131 P\n0.370744 0.891182 0.433869 P\n0.782594 0.308222 0.963081 S\n0.217406 0.808222 0.536920 S\n0.137746 0.504111 0.738427 S\n0.862254 0.004111 0.761573 S\n0.862254 0.495889 0.261573 S\n0.405512 0.199643 0.057034 S\n0.594488 0.800357 0.942967 S\n0.405512 0.300357 0.557034 S\n0.782594 0.191778 0.463081 S\n0.594488 0.699643 0.442967 S\n0.137746 0.995889 0.238427 S\n0.217406 0.691778 0.036919 S\n",
"nsites": 20,
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"elements": [
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"density": 2.987237089660951,
"density_atomic": 0.041877335844153235,
"volume": 477.5852999443452,
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"formula_full": "Sr4 P4 S12",
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{
"id": "jvasp-62270",
"created_at": "2022-09-04T14:35:56.676756Z",
"updated_at": "2022-09-04T14:35:56.676784Z",
"structure_string": "Dy6 Al2 Co2 S14\n1.0\n4.732748 -8.197360 -0.000000\n4.732749 8.197359 -0.000000\n0.000000 0.000000 6.153461\nDy Al Co S\n6 2 2 14\ndirect\n0.159675 0.784632 0.774805 Dy\n0.624957 0.840325 0.774805 Dy\n0.215369 0.375043 0.774805 Dy\n0.840325 0.215369 0.274805 Dy\n0.375043 0.159675 0.274805 Dy\n0.784632 0.624957 0.274805 Dy\n0.333333 0.666667 0.347966 Al\n0.666667 0.333333 0.847966 Al\n0.000000 0.000000 0.935490 Co\n0.000000 0.000000 0.435490 Co\n0.914252 0.476998 0.000299 S\n0.523002 0.437253 0.000299 S\n0.562747 0.085748 0.000299 S\n0.085748 0.523002 0.500299 S\n0.476998 0.562747 0.500299 S\n0.437254 0.914252 0.500299 S\n0.773691 0.900587 0.180497 S\n0.226309 0.099414 0.680497 S\n0.900587 0.126895 0.680497 S\n0.126895 0.226309 0.180497 S\n0.333333 0.666667 0.985734 S\n0.099414 0.873105 0.180497 S\n0.873106 0.773691 0.680497 S\n0.666667 0.333333 0.485734 S\n",
"nsites": 24,
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],
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"density": 5.549760322277193,
"density_atomic": 0.05026600676644484,
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"formula_full": "Dy6 Al2 Co2 S14",
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{
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"created_at": "2022-09-04T14:36:50.428887Z",
"updated_at": "2022-09-04T14:36:50.428897Z",
"structure_string": "Rb4 Sb4 S8\n1.0\n6.491006 0.033948 -0.009967\n-1.594842 6.288621 -0.058588\n-2.237680 -2.614831 11.709564\nRb Sb S\n4 4 8\ndirect\n0.637162 0.759647 0.469128 Rb\n0.504552 0.109274 0.160913 Rb\n0.969157 0.150573 0.895191 Rb\n0.172318 0.718188 0.734820 Rb\n0.653360 0.629014 0.968254 Sb\n0.057778 0.218298 0.401687 Sb\n0.083739 0.650943 0.228270 Sb\n0.487887 0.239537 0.661646 Sb\n0.048260 0.259238 0.180318 S\n0.093553 0.610021 0.449742 S\n0.497815 0.234755 0.906531 S\n0.448043 0.221794 0.437127 S\n0.643634 0.633785 0.723494 S\n0.091146 0.192027 0.633774 S\n0.050192 0.676789 0.996217 S\n0.693410 0.647117 0.192881 S\n",
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},
{
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"created_at": "2022-09-04T14:38:19.614783Z",
"updated_at": "2022-09-04T14:38:19.614803Z",
"structure_string": "In4 Ga2 Bi2 S12\n1.0\n3.835349 0.000000 0.000000\n0.000000 10.064049 -5.028107\n0.000000 -0.064537 12.400570\nIn Ga Bi S\n4 2 2 12\ndirect\n0.250000 0.738697 0.777238 In\n0.750000 0.261303 0.222761 In\n0.750000 0.051157 0.644874 In\n0.250000 0.948843 0.355126 In\n0.250000 0.170042 0.908109 Ga\n0.750000 0.829958 0.091891 Ga\n0.750000 0.403604 0.608959 Bi\n0.250000 0.596395 0.391041 Bi\n0.750000 0.843400 0.432117 S\n0.250000 0.139655 0.076864 S\n0.750000 0.860344 0.923135 S\n0.250000 0.358445 0.396645 S\n0.250000 0.960756 0.735290 S\n0.250000 0.156600 0.567883 S\n0.250000 0.733904 0.128584 S\n0.750000 0.641554 0.603355 S\n0.250000 0.508706 0.779415 S\n0.750000 0.039244 0.264709 S\n0.750000 0.266096 0.871416 S\n0.750000 0.491294 0.220584 S\n",
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{
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"created_at": "2022-09-04T14:37:30.496016Z",
"updated_at": "2022-09-04T14:37:30.496038Z",
"structure_string": "Mg2 Fe6 P8 O28\n1.0\n0.000000 7.233300 -0.000790\n7.264373 0.000000 0.000000\n0.000000 -3.522980 -9.084469\nMg Fe P O\n2 6 8 28\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.827505 0.148687 0.483545 Fe\n0.172495 0.648687 0.016455 Fe\n0.172495 0.851312 0.516455 Fe\n0.827505 0.351312 0.983545 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.142280 0.295850 0.814792 P\n0.857720 0.704149 0.185208 P\n0.142280 0.204150 0.314792 P\n0.857720 0.795850 0.685208 P\n0.567102 0.088515 0.695398 P\n0.567102 0.411485 0.195398 P\n0.432898 0.911485 0.304602 P\n0.432898 0.588514 0.804602 P\n0.346956 0.397223 0.841130 O\n0.650404 0.545631 0.849560 O\n0.349597 0.045631 0.650440 O\n0.349597 0.454369 0.150440 O\n0.650404 0.954369 0.349560 O\n0.038401 0.289925 0.646098 O\n0.038401 0.210075 0.146098 O\n0.961599 0.710074 0.353902 O\n0.025831 0.417019 0.883207 O\n0.974169 0.917018 0.616793 O\n0.653045 0.897223 0.658870 O\n0.961599 0.789925 0.853902 O\n0.653044 0.602776 0.158870 O\n0.334144 0.888648 0.134260 O\n0.375823 0.740790 0.890005 O\n0.624177 0.240791 0.609995 O\n0.624177 0.259209 0.109995 O\n0.375823 0.759209 0.390005 O\n0.665856 0.111352 0.865740 O\n0.334144 0.611351 0.634260 O\n0.974169 0.582981 0.116793 O\n0.665856 0.388648 0.365740 O\n0.201488 0.113245 0.896541 O\n0.798512 0.613245 0.603459 O\n0.798512 0.886754 0.103459 O\n0.201488 0.386754 0.396541 O\n0.346956 0.102777 0.341130 O\n0.025831 0.082981 0.383207 O\n",
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"formula_full": "Mg2 Fe6 P8 O28",
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{
"id": "jvasp-97613",
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"elements": [
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],
"chemical_system": "Ba-Ir-O",
"density": 8.41548590418449,
"density_atomic": 0.06705322836105428,
"volume": 477.23280119628333,
"volume_molar": 8.981134700290983,
"formula_full": "Ba7 Ir6 O19",
"formula_reduced": "Ba7Ir6O19",
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{
"id": "jvasp-62170",
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"updated_at": "2022-09-04T14:36:12.060346Z",
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}
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}