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{
"id": "jvasp-12749",
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"structure_string": "Tl6 Co2 Cl10\n1.0\n7.483950 -0.000000 -3.762424\n-1.891492 7.240978 -3.762424\n-0.019043 -0.024656 9.286607\nTl Co Cl\n6 2 10\ndirect\n0.658716 0.158716 0.000000 Tl\n0.158716 0.341284 0.000000 Tl\n0.341284 0.841284 0.000001 Tl\n0.250000 0.250000 0.500000 Tl\n0.750000 0.750000 0.500001 Tl\n0.841284 0.658716 0.000001 Tl\n0.250000 0.750000 0.500001 Co\n0.750000 0.250000 0.500001 Co\n0.503769 0.306579 0.310349 Cl\n0.500000 0.500000 0.000001 Cl\n0.496231 0.693420 0.689652 Cl\n0.193421 0.996231 0.689652 Cl\n0.996231 0.496230 0.689652 Cl\n0.693421 0.193420 0.689652 Cl\n0.003770 0.503769 0.310349 Cl\n0.000000 0.000000 0.000000 Cl\n0.806580 0.003769 0.310349 Cl\n0.306580 0.806580 0.310350 Cl\n",
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{
"id": "jvasp-29495",
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"updated_at": "2022-09-04T14:37:53.410813Z",
"structure_string": "Cu4 As8 S6 Cl4\n1.0\n6.075829 0.000000 -1.380195\n0.000000 7.012626 0.000000\n0.022249 0.000000 11.775958\nCu As S Cl\n4 8 6 4\ndirect\n0.442296 0.971442 0.812021 Cu\n0.557705 0.028558 0.187978 Cu\n0.442296 0.528558 0.812021 Cu\n0.557705 0.471442 0.187978 Cu\n0.735203 0.068782 0.604641 As\n0.988232 0.250000 0.899480 As\n0.735203 0.431218 0.604641 As\n0.076387 0.250000 0.590949 As\n0.923613 0.750000 0.409050 As\n0.264797 0.568782 0.395358 As\n0.011768 0.750000 0.100520 As\n0.264797 0.931218 0.395358 As\n0.197396 0.003152 0.199956 S\n0.802605 0.503152 0.800044 S\n0.197396 0.496849 0.199956 S\n0.257080 0.250000 0.785406 S\n0.742920 0.750000 0.214594 S\n0.802605 -0.003152 0.800044 S\n0.386764 0.750000 0.949012 Cl\n0.290152 0.750000 0.645145 Cl\n0.613236 0.250000 0.050988 Cl\n0.709848 0.250000 0.354855 Cl\n",
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{
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"created_at": "2022-09-04T14:38:29.707472Z",
"updated_at": "2022-09-04T14:38:29.707491Z",
"structure_string": "Ho4 Pt4 F28\n1.0\n0.000000 8.762197 0.014637\n5.412551 0.000000 0.000000\n0.000000 -5.483954 -10.594268\nHo Pt F\n4 4 28\ndirect\n0.813459 0.762626 0.236519 Ho\n0.186541 0.262626 0.263481 Ho\n0.186541 0.237373 0.763481 Ho\n0.813460 0.737373 0.736519 Ho\n0.271030 0.758992 0.041895 Pt\n0.728970 0.258992 0.458105 Pt\n0.728971 0.241008 0.958105 Pt\n0.271030 0.741008 0.541895 Pt\n0.019404 0.751484 0.450057 F\n0.716907 0.954959 0.365085 F\n0.283093 0.454959 0.134915 F\n0.283094 0.045041 0.634915 F\n0.716907 0.545041 0.865085 F\n0.745400 0.440216 0.321788 F\n0.254600 0.559784 0.678212 F\n0.254600 0.940215 0.178211 F\n0.980596 0.251484 0.049942 F\n0.965145 0.401108 0.769222 F\n0.034856 0.901107 0.730778 F\n0.745401 0.059784 0.821788 F\n0.980596 0.248516 0.549942 F\n0.477954 0.286560 0.362551 F\n0.522046 0.713440 0.637449 F\n0.477954 0.213440 0.862551 F\n0.034856 0.598892 0.230777 F\n0.522046 0.786560 0.137449 F\n0.266933 0.072592 0.957527 F\n0.733068 0.572592 0.542473 F\n0.733068 0.927407 0.042473 F\n0.266932 0.427408 0.457527 F\n0.704237 0.070609 0.589212 F\n0.295764 0.570609 0.910788 F\n0.295764 0.929391 0.410788 F\n0.704236 0.429391 0.089212 F\n0.019405 0.748516 0.950058 F\n0.965145 0.098892 0.269222 F\n",
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{
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"created_at": "2022-09-04T14:36:13.744359Z",
"updated_at": "2022-09-04T14:36:13.744369Z",
"structure_string": "Bi10 I2 O14\n1.0\n4.219992 -0.000000 0.000000\n-2.109996 8.979039 -2.522424\n0.000000 0.465937 13.120228\nBi I O\n10 2 14\ndirect\n0.206214 0.412428 0.368619 Bi\n0.724372 0.448745 0.870817 Bi\n0.121707 0.243416 0.597406 Bi\n0.878291 0.756585 0.402595 Bi\n0.466928 0.933859 0.633369 Bi\n0.275627 0.551255 0.129183 Bi\n0.386025 0.772051 0.876917 Bi\n0.613974 0.227949 0.123084 Bi\n0.793785 0.587572 0.631382 Bi\n0.533070 0.066141 0.366631 Bi\n0.059257 0.118514 0.869515 I\n0.940742 0.881487 0.130486 I\n0.925548 0.851099 0.584518 O\n0.308060 0.616121 0.296596 O\n0.691939 0.383879 0.703404 O\n0.226905 0.453811 0.559237 O\n0.773094 0.546189 0.440764 O\n0.074450 0.148901 0.415482 O\n0.838702 0.677406 0.838479 O\n0.725505 0.451011 0.094333 O\n0.632789 0.265578 0.295373 O\n0.367210 0.734422 0.704628 O\n0.161297 0.322594 0.161521 O\n0.580167 0.160336 0.533906 O\n0.274494 0.548990 0.905667 O\n0.419831 0.839665 0.466094 O\n",
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{
"id": "jvasp-26265",
"created_at": "2022-09-04T14:38:35.572793Z",
"updated_at": "2022-09-04T14:38:35.572815Z",
"structure_string": "Nd12 Ni6 Sn1\n1.0\n8.176454 -0.000000 -2.890813\n-4.088227 7.081017 -2.890813\n0.000000 0.000000 8.672438\nNd Ni Sn\n12 6 1\ndirect\n0.880231 0.694416 0.185816 Nd\n0.119768 0.305584 0.814185 Nd\n0.491400 0.305584 0.185816 Nd\n0.694415 0.185816 0.880232 Nd\n0.185815 0.880232 0.694416 Nd\n0.814184 0.119769 0.305585 Nd\n0.508600 0.694416 0.814185 Nd\n0.814184 0.508600 0.694416 Nd\n0.305584 0.814185 0.119769 Nd\n0.185815 0.491400 0.305585 Nd\n0.694415 0.814185 0.508601 Nd\n0.305584 0.185816 0.491400 Nd\n0.500000 0.377315 0.877315 Ni\n0.500000 0.622686 0.122686 Ni\n0.377314 0.877315 0.500001 Ni\n0.877314 0.500000 0.377315 Ni\n0.622685 0.122685 0.500000 Ni\n0.122685 0.500000 0.622686 Ni\n0.000000 0.000000 0.000000 Sn\n",
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{
"id": "jvasp-89103",
"created_at": "2022-09-04T14:36:14.396330Z",
"updated_at": "2022-09-04T14:36:14.396358Z",
"structure_string": "Sn4 Pb8 O16\n1.0\n6.442159 0.000000 0.000000\n0.000000 8.806419 0.000000\n0.000000 -0.000000 8.851024\nSn Pb O\n4 8 16\ndirect\n0.750053 0.000000 0.500000 Sn\n0.249947 0.500000 0.000000 Sn\n0.249947 0.000000 0.500000 Sn\n0.750053 0.500000 0.000000 Sn\n0.500000 0.359550 0.339548 Pb\n0.500000 0.859550 0.160452 Pb\n0.500000 0.140450 0.839548 Pb\n0.000000 0.840814 0.857896 Pb\n0.000000 0.159187 0.142103 Pb\n0.000000 0.340814 0.642103 Pb\n0.000000 0.659187 0.357897 Pb\n0.500000 0.640450 0.660452 Pb\n0.249978 0.666262 0.833891 O\n0.249978 0.333738 0.166108 O\n0.500000 0.096119 0.375031 O\n0.249978 0.166262 0.666108 O\n0.249978 0.833738 0.333892 O\n0.750022 0.666262 0.833891 O\n0.750022 0.333738 0.166108 O\n0.000000 0.374188 0.904486 O\n0.000000 0.625812 0.095514 O\n0.000000 0.874188 0.595513 O\n0.000000 0.125812 0.404486 O\n0.500000 0.403881 0.875031 O\n0.500000 0.596119 0.124969 O\n0.500000 0.903881 0.624968 O\n0.750022 0.833738 0.333892 O\n0.750022 0.166262 0.666108 O\n",
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{
"id": "jvasp-122114",
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"structure_string": "Nd12 Ni6 Pb1\n1.0\n8.176695 -0.000000 -2.890898\n-4.088348 7.081226 -2.890898\n-0.000000 -0.000000 8.672695\nNd Ni Pb\n12 6 1\ndirect\n0.813387 0.693525 0.506912 Nd\n0.880140 0.186614 0.693525 Nd\n0.119861 0.813387 0.306475 Nd\n0.506912 0.813387 0.693525 Nd\n0.306475 0.119861 0.813387 Nd\n0.693525 0.880140 0.186614 Nd\n0.493089 0.186614 0.306475 Nd\n0.693525 0.506912 0.813387 Nd\n0.813387 0.306475 0.119861 Nd\n0.186614 0.693525 0.880140 Nd\n0.186614 0.306475 0.493089 Nd\n0.306475 0.493089 0.186614 Nd\n0.500000 0.121931 0.621931 Ni\n0.878070 0.378070 0.500000 Ni\n0.121931 0.621931 0.500000 Ni\n0.378070 0.500000 0.878070 Ni\n0.621931 0.500000 0.121931 Ni\n0.500000 0.878070 0.378070 Ni\n0.000000 0.000000 0.000000 Pb\n",
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{
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"structure_string": "Pr6 Os2 I6\n1.0\n0.000000 9.235202 0.014071\n4.337523 0.000000 0.000000\n0.000000 -0.689885 -12.537551\nPr Os I\n6 2 6\ndirect\n0.686938 0.750000 0.879559 Pr\n0.882201 0.250000 0.662872 Pr\n0.313062 0.250000 0.120441 Pr\n0.901021 0.250000 0.112055 Pr\n0.117800 0.750000 0.337128 Pr\n0.098979 0.750000 0.887945 Pr\n0.888837 0.250000 0.878651 Os\n0.111163 0.750000 0.121350 Os\n0.394229 0.250000 0.863921 I\n0.140309 0.750000 0.617345 I\n0.605772 0.750000 0.136079 I\n0.374954 0.250000 0.379797 I\n0.625047 0.750000 0.620203 I\n0.859692 0.250000 0.382656 I\n",
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{
"id": "jvasp-5503",
"created_at": "2022-09-04T14:35:52.407980Z",
"updated_at": "2022-09-04T14:35:52.408000Z",
"structure_string": "Te2 Au2 Cl14\n1.0\n7.542840 0.171897 0.252868\n0.144380 7.512658 -0.075042\n-0.558678 -1.784864 8.868093\nTe Au Cl\n2 2 14\ndirect\n0.319498 0.224903 0.775220 Te\n0.680501 0.775099 0.224780 Te\n0.074355 0.781971 0.553420 Au\n0.925644 0.218030 0.446580 Au\n0.796876 0.675973 -0.017672 Cl\n0.203124 0.324028 0.017673 Cl\n0.101794 0.907097 0.809024 Cl\n0.898205 0.092904 0.190976 Cl\n0.777519 0.732442 0.576021 Cl\n0.222481 0.267560 0.423979 Cl\n0.951674 0.337085 0.703476 Cl\n0.579123 0.484691 0.231346 Cl\n0.371166 0.837582 0.533405 Cl\n0.628834 0.162419 0.466595 Cl\n0.408511 0.880684 0.131408 Cl\n0.591488 0.119318 0.868592 Cl\n0.048326 0.662916 0.296524 Cl\n0.420876 0.515311 0.768654 Cl\n",
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{
"id": "jvasp-20801",
"created_at": "2022-09-04T14:37:06.363829Z",
"updated_at": "2022-09-04T14:37:06.363850Z",
"structure_string": "Cr8 Te12\n1.0\n3.435563 -5.950571 -0.000000\n3.435563 5.950571 -0.000000\n0.000000 0.000000 12.287873\nCr Te\n8 12\ndirect\n0.666667 0.333333 0.750000 Cr\n0.333333 0.666667 0.250000 Cr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.666667 0.333333 0.006554 Cr\n0.666667 0.333333 0.493446 Cr\n0.333333 0.666667 0.993446 Cr\n0.333333 0.666667 0.506554 Cr\n0.667343 0.669940 0.123621 Te\n0.002597 0.669940 0.376379 Te\n0.330059 0.332656 0.376379 Te\n0.667343 0.997402 0.376379 Te\n0.997402 0.667343 0.876379 Te\n0.669940 0.667343 0.623621 Te\n0.332656 0.330059 0.876379 Te\n0.997402 0.330059 0.623621 Te\n0.330059 0.997402 0.123621 Te\n0.332657 0.002597 0.623621 Te\n0.669940 0.002597 0.876379 Te\n0.002597 0.332657 0.123621 Te\n",
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{
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"created_at": "2022-09-04T14:38:43.961717Z",
"updated_at": "2022-09-04T14:38:43.961751Z",
"structure_string": "Li4 In4 Ge2 S12\n1.0\n6.774878 0.024678 2.131197\n3.026327 6.061430 2.131197\n0.020382 0.012656 12.268151\nLi In Ge S\n4 4 2 12\ndirect\n0.585516 0.999690 0.163125 Li\n0.999689 0.585516 0.663125 Li\n0.603890 0.396983 0.501805 Li\n0.396983 0.603891 0.001805 Li\n0.879642 0.076456 0.813052 In\n0.076456 0.879642 0.313052 In\n0.231666 0.082203 0.507060 In\n0.082203 0.231667 0.007060 In\n0.461772 0.990998 0.750663 Ge\n0.990997 0.461773 0.250663 Ge\n0.786095 0.762936 0.330386 S\n0.762935 0.786095 0.830386 S\n0.319747 0.276895 0.302523 S\n0.276895 0.319747 0.802523 S\n0.787840 0.281916 0.306736 S\n0.733999 0.232926 0.995489 S\n0.877640 0.335230 0.620646 S\n0.335230 0.877640 0.120646 S\n0.232925 0.733999 0.495489 S\n0.568595 0.039773 0.558954 S\n0.281916 0.787841 0.806736 S\n0.039772 0.568595 0.058954 S\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"In",
"Ge",
"S"
],
"chemical_system": "Ge-In-Li-S",
"density": 3.3609325658207703,
"density_atomic": 0.04377956437456971,
"volume": 502.51756302945694,
"volume_molar": 13.755597722434372,
"formula_full": "Li4 In4 Ge2 S12",
"formula_reduced": "Li2In2GeS6",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 1.3055232627272728,
"spacegroup": 9
}
]
}