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{
"id": "jvasp-12876",
"created_at": "2022-09-04T14:38:13.337622Z",
"updated_at": "2022-09-04T14:38:13.337652Z",
"structure_string": "Na12 Al4 Te12\n1.0\n7.718440 0.000000 0.000000\n0.000000 8.042461 -0.069999\n0.000000 -0.031937 14.092377\nNa Al Te\n12 4 12\ndirect\n0.479786 0.723265 0.777493 Na\n0.979786 0.776734 0.722507 Na\n0.520214 0.276734 0.222507 Na\n0.020214 0.223265 0.277493 Na\n0.499664 0.327368 0.604930 Na\n0.999664 0.172631 0.895070 Na\n0.500336 0.672632 0.395070 Na\n0.000336 0.827368 0.104930 Na\n0.501241 0.221096 0.901157 Na\n0.001241 0.278904 0.598843 Na\n0.498759 0.778904 0.098843 Na\n-0.001241 0.721096 0.401157 Na\n0.640421 0.083888 0.416884 Al\n0.140421 0.416112 0.083116 Al\n0.359579 0.916112 0.583116 Al\n0.859579 0.583887 0.916884 Al\n0.709296 0.918574 0.574270 Te\n0.209296 0.581425 0.925730 Te\n0.290704 0.081425 0.425730 Te\n0.790704 0.418574 0.074270 Te\n0.258894 0.077279 0.733830 Te\n0.758894 0.422720 0.766170 Te\n0.741106 0.922720 0.266170 Te\n0.241106 0.577279 0.233830 Te\n0.740579 0.885348 0.924788 Te\n0.240579 0.614652 0.575213 Te\n0.259421 0.114652 0.075213 Te\n0.759421 0.385348 0.424788 Te\n",
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{
"id": "jvasp-101370",
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"structure_string": "Si16 O32\n1.0\n8.494149 0.000003 -3.447558\n-1.399221 8.378276 -3.447593\n0.026904 0.031718 12.254574\nSi O\n16 32\ndirect\n0.764673 0.508156 0.866891 Si\n0.897789 0.491852 0.133108 Si\n0.858735 0.102210 0.366890 Si\n0.897783 0.141266 0.133107 Si\n0.141264 0.897790 0.633110 Si\n0.764673 0.858738 0.866895 Si\n0.235327 0.491844 0.133108 Si\n0.491849 0.235323 0.633111 Si\n0.858739 0.764677 0.366892 Si\n0.102211 0.508149 0.866891 Si\n0.102217 0.858734 0.866893 Si\n0.508150 0.764677 0.366889 Si\n0.235327 0.141263 0.133105 Si\n0.141261 0.235324 0.633107 Si\n0.508143 0.102204 0.366889 Si\n0.491857 0.897796 0.633111 Si\n0.147740 0.852260 0.750000 O\n0.397754 0.602245 0.250002 O\n0.308944 0.237928 0.617887 O\n0.120044 0.691051 0.882109 O\n0.500004 0.775415 0.500001 O\n0.308951 0.879972 0.617894 O\n0.879955 0.308950 0.117891 O\n0.000005 0.775399 0.499999 O\n0.762062 0.691059 0.882119 O\n0.691049 0.120029 0.382106 O\n0.602246 0.397756 0.749998 O\n-0.000005 0.224602 0.500001 O\n0.397744 0.147752 0.250004 O\n0.499996 0.224585 0.499999 O\n0.224610 -0.000006 0.000002 O\n0.147748 0.397744 0.750001 O\n0.691055 0.762072 0.382113 O\n0.892361 0.918857 0.337719 O\n0.224597 0.499998 0.000000 O\n0.775390 0.000006 -0.000002 O\n0.081140 0.107645 0.162275 O\n0.852252 0.602256 0.249998 O\n0.918860 0.892355 0.837725 O\n0.554666 0.081154 0.662297 O\n0.852259 0.147740 0.250000 O\n0.081149 0.554651 0.162288 O\n0.237937 0.308941 0.117880 O\n0.107638 0.081143 0.662281 O\n0.918850 0.445349 0.837712 O\n0.445334 0.918846 0.337703 O\n0.602255 0.852248 0.749996 O\n0.775404 0.500002 -0.000000 O\n",
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"density_atomic": 0.05492166793382238,
"volume": 873.9720005925054,
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"formula_full": "Si16 O32",
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{
"id": "jvasp-117232",
"created_at": "2022-09-04T14:38:49.494744Z",
"updated_at": "2022-09-04T14:38:49.494770Z",
"structure_string": "Pr8 Mg4 Se16\n1.0\n6.987111 -0.000000 0.000000\n0.000000 8.595615 0.000000\n0.000000 -0.000000 14.543371\nPr Mg Se\n8 4 16\ndirect\n0.500000 0.000000 -0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n-0.000000 0.500000 0.500000 Pr\n0.500000 0.500000 -0.000000 Pr\n-0.014451 0.750000 0.230542 Pr\n0.014451 0.250000 0.769458 Pr\n0.485549 0.250000 0.269458 Pr\n0.514451 0.750000 0.730542 Pr\n0.588388 0.250000 0.595357 Mg\n0.411612 0.750000 0.404643 Mg\n0.088388 0.750000 0.904643 Mg\n0.911612 0.250000 0.095357 Mg\n0.726304 0.750000 0.910662 Se\n0.273696 0.250000 0.089338 Se\n0.257966 0.750000 0.568665 Se\n0.742034 0.250000 0.431335 Se\n0.757966 0.250000 0.931335 Se\n0.242034 0.750000 0.068665 Se\n0.738328 0.484515 0.171625 Se\n0.261672 0.984515 0.828375 Se\n0.238328 0.515484 0.328375 Se\n0.761671 0.484515 0.671625 Se\n0.761671 0.015484 0.671625 Se\n0.238328 0.984515 0.328375 Se\n0.773696 0.750000 0.410662 Se\n0.738328 0.015484 0.171625 Se\n0.261672 0.515484 0.828375 Se\n0.226304 0.250000 0.589338 Se\n",
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"density": 4.729683419870146,
"density_atomic": 0.03205666586786565,
"volume": 873.4532816174078,
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"formula_full": "Pr8 Mg4 Se16",
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{
"id": "jvasp-14231",
"created_at": "2022-09-04T14:37:07.351690Z",
"updated_at": "2022-09-04T14:37:07.351720Z",
"structure_string": "Rb6 Mo4 Br18\n1.0\n3.730938 -6.462175 -0.000000\n3.730938 6.462175 0.000000\n-0.000000 0.000000 18.103093\nRb Mo Br\n6 4 18\ndirect\n0.000000 0.000000 0.750000 Rb\n0.000000 0.000000 0.250000 Rb\n0.333333 0.666667 0.930835 Rb\n0.666667 0.333333 0.430835 Rb\n0.333333 0.666667 0.569165 Rb\n0.666667 0.333333 0.069165 Rb\n0.333333 0.666667 0.328299 Mo\n0.666667 0.333333 0.828299 Mo\n0.333333 0.666667 0.171701 Mo\n0.666667 0.333333 0.671701 Mo\n0.170852 0.341704 0.409828 Br\n-0.009108 0.495446 0.250000 Br\n0.495446 0.504554 0.750000 Br\n0.495446 -0.009108 0.750000 Br\n0.504554 0.009108 0.250000 Br\n0.504554 0.495446 0.250000 Br\n0.009108 0.504554 0.750000 Br\n0.829149 0.658297 0.909828 Br\n0.170852 0.341704 0.090171 Br\n0.658297 0.829149 0.090171 Br\n0.170852 0.829149 0.090171 Br\n0.658297 0.829149 0.409828 Br\n0.341704 0.170852 0.909828 Br\n0.829149 0.658297 0.590171 Br\n0.341704 0.170852 0.590171 Br\n0.829149 0.170852 0.590171 Br\n0.829149 0.170852 0.909828 Br\n0.170852 0.829149 0.409828 Br\n",
"nsites": 28,
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"volume": 872.9302128802652,
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"formula_full": "Rb6 Mo4 Br18",
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"formula_anonymous": "A2B3C9",
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{
"id": "jvasp-49361",
"created_at": "2022-09-04T14:36:58.992695Z",
"updated_at": "2022-09-04T14:36:58.992706Z",
"structure_string": "K12 Cd2 Te8\n1.0\n5.553539 -9.619012 0.000000\n5.553539 9.619012 -0.000000\n0.000000 0.000000 8.161563\nK Cd Te\n12 2 8\ndirect\n0.042276 0.521138 0.022458 K\n0.849966 0.699934 0.212431 K\n0.150034 0.849966 0.712431 K\n0.849966 0.150034 0.212431 K\n0.300067 0.150034 0.212431 K\n0.150034 0.300067 0.712431 K\n0.699934 0.849966 0.712431 K\n0.478862 0.521138 0.022458 K\n0.478862 0.957724 0.022458 K\n0.521138 0.042276 0.522458 K\n0.521138 0.478862 0.522458 K\n0.957724 0.478862 0.522458 K\n0.333333 0.666667 0.398012 Cd\n0.666667 0.333333 0.898012 Cd\n0.333333 0.666667 0.753421 Te\n0.189761 0.379523 0.292793 Te\n0.379523 0.189761 0.792793 Te\n0.810239 0.189761 0.792793 Te\n0.189761 0.810239 0.292793 Te\n0.620478 0.810239 0.292793 Te\n0.810239 0.620478 0.792793 Te\n0.666667 0.333333 0.253421 Te\n",
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],
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"volume": 871.9741807253918,
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"formula_full": "K12 Cd2 Te8",
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{
"id": "jvasp-20891",
"created_at": "2022-09-04T14:38:27.157344Z",
"updated_at": "2022-09-04T14:38:27.157361Z",
"structure_string": "K12 V4 S16\n1.0\n9.112141 -0.000000 0.000000\n-0.000000 9.124411 0.000000\n0.000000 0.000000 10.475104\nK V S\n12 4 16\ndirect\n0.051069 0.207241 0.044061 K\n0.139515 0.412475 0.750000 K\n0.360485 0.912475 0.250000 K\n0.639515 0.087525 0.750000 K\n0.860485 0.587525 0.250000 K\n0.948931 0.792758 0.544061 K\n0.551069 0.292759 0.455939 K\n0.448931 0.707241 0.955939 K\n0.551069 0.292759 0.044061 K\n0.051069 0.207241 0.455939 K\n0.448931 0.707241 0.544061 K\n0.948931 0.792758 0.955939 K\n0.283826 0.483992 0.250000 V\n0.216174 0.983992 0.750000 V\n0.783825 0.016008 0.250000 V\n0.716174 0.516008 0.750000 V\n0.331073 0.050501 0.579520 S\n0.668927 0.949498 0.079521 S\n0.168927 0.550501 0.079521 S\n0.831073 0.449499 0.579520 S\n0.668927 0.949498 0.420479 S\n0.003044 0.921960 0.250000 S\n0.496956 0.421960 0.750000 S\n0.503044 0.578040 0.250000 S\n0.801701 0.251849 0.250000 S\n0.698299 0.751849 0.750000 S\n0.301701 0.248151 0.250000 S\n0.198299 0.748150 0.750000 S\n0.331073 0.050501 0.920479 S\n0.168927 0.550501 0.420479 S\n-0.003044 0.078040 0.750000 S\n0.831073 0.449499 0.920479 S\n",
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{
"id": "jvasp-97479",
"created_at": "2022-09-04T14:36:06.333293Z",
"updated_at": "2022-09-04T14:36:06.333317Z",
"structure_string": "K8 Hg4 Cl16\n1.0\n7.826923 -0.000000 0.000000\n-0.000000 9.539849 0.000000\n0.000000 0.000000 11.663464\nK Hg Cl\n8 4 16\ndirect\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.500000 0.500000 K\n0.500000 0.000000 0.000000 K\n0.249580 0.250000 0.734876 Hg\n0.750420 0.750000 0.265123 Hg\n0.749580 0.750000 0.765123 Hg\n0.250420 0.250000 0.234876 Hg\n0.249960 0.750000 0.474624 Cl\n0.250418 0.001500 0.234285 Cl\n0.750039 0.250000 0.525376 Cl\n0.749958 0.750000 0.517879 Cl\n0.249582 0.001500 0.734285 Cl\n0.750418 -0.001500 0.265714 Cl\n0.249958 0.250000 0.982120 Cl\n0.749960 0.250000 0.025376 Cl\n0.249582 0.498500 0.734285 Cl\n0.250039 0.750000 0.974624 Cl\n0.750041 0.750000 0.017879 Cl\n0.749581 -0.001500 0.765714 Cl\n0.749581 0.501500 0.765714 Cl\n0.750418 0.501500 0.265714 Cl\n0.250418 0.498500 0.234285 Cl\n0.250041 0.250000 0.482120 Cl\n",
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{
"id": "jvasp-98197",
"created_at": "2022-09-04T14:36:14.416064Z",
"updated_at": "2022-09-04T14:36:14.416097Z",
"structure_string": "Ba12 Si16\n1.0\n8.566178 0.000000 0.000000\n0.000000 8.566178 0.000000\n0.000000 0.000000 11.868058\nBa Si\n12 16\ndirect\n0.334911 0.334911 0.000000 Ba\n0.834911 0.165090 0.500000 Ba\n0.665090 0.665090 0.000000 Ba\n0.000000 0.000000 0.169496 Ba\n0.500000 0.500000 0.669496 Ba\n0.500000 0.500000 0.330504 Ba\n0.000000 0.000000 0.830504 Ba\n0.000000 0.500000 0.250000 Ba\n0.000000 0.500000 0.750000 Ba\n0.500000 0.000000 0.250000 Ba\n0.500000 0.000000 0.750000 Ba\n0.165090 0.834911 0.500000 Ba\n0.401190 0.199111 0.500000 Si\n0.800889 0.598810 0.500000 Si\n0.799911 0.799911 0.646113 Si\n0.598810 0.800889 0.500000 Si\n0.098810 0.699111 0.000000 Si\n0.300889 0.901190 0.000000 Si\n0.699111 0.098810 0.000000 Si\n0.200089 0.200089 0.353887 Si\n0.299911 0.700090 0.853887 Si\n0.700090 0.299911 0.853887 Si\n0.700090 0.299911 0.146113 Si\n0.299911 0.700090 0.146113 Si\n0.799911 0.799911 0.353887 Si\n0.200089 0.200089 0.646113 Si\n0.901190 0.300889 0.000000 Si\n0.199111 0.401190 0.500000 Si\n",
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"volume": 870.8710408080744,
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{
"id": "jvasp-21252",
"created_at": "2022-09-04T14:38:36.248528Z",
"updated_at": "2022-09-04T14:38:36.248556Z",
"structure_string": "Tl12 Sb4 Se12\n1.0\n9.549086 -0.000000 -0.000000\n-0.000000 9.549086 -0.000000\n-0.000000 -0.000000 9.549086\nTl Sb Se\n12 4 12\ndirect\n0.692663 0.807338 0.192662 Tl\n0.807338 0.192662 0.692663 Tl\n0.192662 0.692663 0.807338 Tl\n0.307338 0.307338 0.307338 Tl\n0.447613 0.052388 0.947613 Tl\n0.052388 0.947613 0.447613 Tl\n0.947613 0.447613 0.052388 Tl\n0.552388 0.552388 0.552388 Tl\n0.910615 0.589386 0.410615 Tl\n0.589386 0.410615 0.910615 Tl\n0.410615 0.910615 0.589386 Tl\n0.089385 0.089385 0.089385 Tl\n0.198443 0.301558 0.698443 Sb\n0.301558 0.698443 0.198443 Sb\n0.698443 0.198443 0.301558 Sb\n0.801558 0.801558 0.801558 Sb\n0.893689 0.549589 0.738105 Se\n0.393689 0.950412 0.261895 Se\n0.106311 0.049589 0.761896 Se\n0.950412 0.261895 0.393689 Se\n0.761896 0.106311 0.049589 Se\n0.261895 0.393689 0.950412 Se\n0.549589 0.738105 0.893689 Se\n0.738105 0.893689 0.549589 Se\n0.049589 0.761896 0.106311 Se\n0.450411 0.238105 0.606311 Se\n0.238105 0.606311 0.450411 Se\n0.606311 0.450411 0.238105 Se\n",
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{
"id": "jvasp-77077",
"created_at": "2022-09-04T14:37:12.656342Z",
"updated_at": "2022-09-04T14:37:12.656360Z",
"structure_string": "Mg1 Cd1 Rh2\n1.0\n-8.899667 0.000000 -5.138226\n-9.192294 0.019660 5.645069\n-6.039922 8.935914 0.185001\nMg Cd Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 -0.000000 0.000000 Cd\n0.756825 -0.000000 0.000000 Rh\n0.243176 -0.000000 0.000000 Rh\n",
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{
"id": "jvasp-87317",
"created_at": "2022-09-04T14:36:16.487887Z",
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],
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"volume_molar": 6.894493670298765,
"formula_full": "Cr4 H48 I6 N18",
"formula_reduced": "Cr2H24(IN3)3",
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{
"id": "jvasp-98010",
"created_at": "2022-09-04T14:36:10.325165Z",
"updated_at": "2022-09-04T14:36:10.325183Z",
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"formula_full": "Ba6 Li24",
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}