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{
"id": "jvasp-116673",
"created_at": "2022-09-04T14:38:32.886735Z",
"updated_at": "2022-09-04T14:38:32.886761Z",
"structure_string": "Mo6 Pb1 Se4 S4\n1.0\n6.695124 -0.071110 0.243455\n0.049759 6.777495 0.127744\n0.088645 -0.076823 6.798069\nMo Pb Se S\n6 1 4 4\ndirect\n0.567356 0.235314 0.422010 Mo\n0.421457 0.554078 0.242030 Mo\n0.235742 0.413384 0.569297 Mo\n0.436838 0.760401 0.583171 Mo\n0.576477 0.434621 0.765622 Mo\n0.768689 0.578391 0.436113 Mo\n-0.005789 0.049748 0.958264 Pb\n0.630981 0.877433 0.248481 Se\n0.240648 0.617504 0.892977 Se\n0.242621 0.221556 0.251483 Se\n0.758268 0.759694 0.760840 Se\n0.132329 0.722564 0.396798 S\n0.386046 0.121731 0.734477 S\n0.738270 0.386111 0.125880 S\n0.870058 0.267479 0.612562 S\n",
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{
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"structure_string": "Sc6 O9\n1.0\n3.203974 -0.000000 0.000000\n-1.601987 6.544870 -1.224679\n0.000000 -0.003051 8.033454\nSc O\n6 9\ndirect\n0.968948 0.937900 0.183729 Sc\n0.635531 0.271062 0.486312 Sc\n0.308102 0.616207 0.863085 Sc\n0.031050 0.062100 0.816271 Sc\n0.364467 0.728938 0.513687 Sc\n0.691896 0.383794 0.136914 Sc\n0.173682 0.347363 0.964674 O\n0.826316 0.652637 0.035325 O\n0.208997 0.417996 0.621585 O\n0.873885 0.747774 0.720721 O\n0.499999 0.000000 0.000000 O\n0.791000 0.582004 0.378415 O\n0.467257 0.934518 0.341751 O\n0.126112 0.252226 0.279278 O\n0.532741 0.065482 0.658248 O\n",
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"formula_full": "Sc6 O9",
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},
{
"id": "jvasp-53545",
"created_at": "2022-09-04T14:38:34.018673Z",
"updated_at": "2022-09-04T14:38:34.018698Z",
"structure_string": "Ag1 Mo6 S8\n1.0\n6.515406 -0.023917 -0.225652\n-0.232773 6.511291 -0.225652\n-0.023162 -0.023917 6.519271\nAg Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Ag\n0.447728 0.592199 0.781297 Mo\n0.592201 0.781296 0.447727 Mo\n0.781297 0.447726 0.592200 Mo\n0.218704 0.552273 0.407800 Mo\n0.407800 0.218703 0.552273 Mo\n0.552274 0.407800 0.218704 Mo\n0.268566 0.869214 0.617551 S\n0.617552 0.268564 0.869215 S\n0.869216 0.617550 0.268566 S\n0.130785 0.382449 0.731435 S\n0.222026 0.222025 0.222025 S\n0.382450 0.731434 0.130785 S\n0.731435 0.130784 0.382449 S\n0.777976 0.777974 0.777975 S\n",
"nsites": 15,
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"volume": 276.46475585813386,
"volume_molar": 11.09939783304478,
"formula_full": "Ag1 Mo6 S8",
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"formula_anonymous": "AB6C8",
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},
{
"id": "jvasp-112479",
"created_at": "2022-09-04T14:38:40.496628Z",
"updated_at": "2022-09-04T14:38:40.496654Z",
"structure_string": "Na1 Cu2 S2 O10\n1.0\n4.745296 -0.030012 2.157465\n1.040470 4.629920 2.157465\n-0.117672 -0.093554 7.826777\nNa Cu S O\n1 2 2 10\ndirect\n0.500000 0.500001 0.499999 Na\n-0.000000 0.500000 -0.000000 Cu\n0.500000 0.000000 -0.000000 Cu\n0.078573 0.078573 0.700584 S\n0.921428 0.921428 0.299415 S\n0.169917 0.169917 0.818445 O\n0.830084 0.830084 0.181554 O\n0.201880 0.201880 0.491953 O\n0.798121 0.798121 0.508045 O\n0.752112 0.169836 0.748475 O\n0.169835 0.752112 0.748475 O\n0.247889 0.830165 0.251523 O\n0.830166 0.247890 0.251523 O\n0.656223 0.656223 0.953686 O\n0.343778 0.343778 0.046313 O\n",
"nsites": 15,
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"elements": [
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],
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"density_atomic": 0.08614146165432647,
"volume": 174.1321741229895,
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"formula_full": "Na1 Cu2 S2 O10",
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{
"id": "jvasp-111619",
"created_at": "2022-09-04T14:38:37.204162Z",
"updated_at": "2022-09-04T14:38:37.204175Z",
"structure_string": "Sb1 Mo6 S8\n1.0\n6.535687 0.009603 -0.022999\n-0.023114 6.535653 -0.022999\n0.009555 0.009603 6.535720\nSb Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Sb\n0.775128 0.583352 0.440321 Mo\n0.440322 0.775127 0.583352 Mo\n0.583353 0.440321 0.775128 Mo\n0.224872 0.416647 0.559678 Mo\n0.559679 0.224872 0.416647 Mo\n0.416648 0.559678 0.224872 Mo\n0.762344 0.762343 0.762344 S\n0.237656 0.237656 0.237656 S\n0.256135 0.627210 0.872772 S\n0.872773 0.256135 0.627211 S\n0.627212 0.872772 0.256135 S\n0.743865 0.372788 0.127227 S\n0.127228 0.743864 0.372789 S\n0.372788 0.127227 0.743864 S\n",
"nsites": 15,
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],
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"density": 5.673886465378829,
"density_atomic": 0.05372925868402734,
"volume": 279.1774978361875,
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"formula_full": "Sb1 Mo6 S8",
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"formula_anonymous": "AB6C8",
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},
{
"id": "jvasp-57815",
"created_at": "2022-09-04T14:38:30.642516Z",
"updated_at": "2022-09-04T14:38:30.642540Z",
"structure_string": "Ho6 O9\n1.0\n3.474546 0.000000 0.000000\n-1.737273 6.852669 -1.233785\n0.000000 0.011585 8.587752\nHo O\n6 9\ndirect\n0.032896 0.065792 0.813472 Ho\n0.690704 0.381404 0.137294 Ho\n0.364865 0.729729 0.513033 Ho\n0.309298 0.618595 0.862706 Ho\n0.635136 0.270271 0.486967 Ho\n0.967106 0.934208 0.186528 Ho\n0.174694 0.349387 0.969263 O\n0.500001 0.000000 0.000000 O\n0.825307 0.650612 0.030737 O\n0.872134 0.744266 0.717758 O\n0.206465 0.412930 0.623626 O\n0.793537 0.587070 0.376374 O\n0.127868 0.255733 0.282242 O\n0.529057 0.058112 0.656361 O\n0.470945 0.941888 0.343640 O\n",
"nsites": 15,
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"elements": [
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],
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"density": 9.203587690540719,
"density_atomic": 0.0733412781722843,
"volume": 204.52329675471225,
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"formula_full": "Ho6 O9",
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{
"id": "jvasp-5593",
"created_at": "2022-09-04T14:38:38.644758Z",
"updated_at": "2022-09-04T14:38:38.644779Z",
"structure_string": "Te2 Os1 Cl12\n1.0\n6.433719 -0.051986 0.037937\n3.061966 6.158972 0.082355\n2.703344 2.567148 10.138423\nTe Os Cl\n2 1 12\ndirect\n0.737809 0.748585 0.747642 Te\n0.262192 0.251414 0.252357 Te\n0.000000 0.000000 0.000000 Os\n0.030399 0.699881 0.562979 Cl\n0.969601 0.300119 0.437020 Cl\n0.557391 0.556518 0.693841 Cl\n0.403433 0.790702 0.989453 Cl\n0.596568 0.209298 0.010546 Cl\n-0.002079 0.027844 0.211327 Cl\n0.002079 0.972156 0.788672 Cl\n0.074927 0.327002 0.899632 Cl\n0.925074 0.672997 0.100368 Cl\n0.503651 0.890453 0.364395 Cl\n0.496350 0.109546 0.635605 Cl\n0.442610 0.443481 0.306158 Cl\n",
"nsites": 15,
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],
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"formula_full": "Te2 Os1 Cl12",
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"spacegroup": 2
},
{
"id": "jvasp-111414",
"created_at": "2022-09-04T14:38:40.919570Z",
"updated_at": "2022-09-04T14:38:40.919589Z",
"structure_string": "Sn1 Mo6 Se8\n1.0\n6.846960 0.017510 0.075901\n0.075258 6.846569 0.075901\n0.017658 0.017510 6.847358\nSn Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Sn\n0.761379 0.578148 0.439884 Mo\n0.439885 0.761379 0.578148 Mo\n0.578149 0.439885 0.761379 Mo\n0.238622 0.421852 0.560116 Mo\n0.560116 0.238621 0.421852 Mo\n0.421852 0.560116 0.238621 Mo\n0.759432 0.759432 0.759432 Se\n0.240569 0.240568 0.240568 Se\n0.251288 0.620738 0.879798 Se\n0.879798 0.251288 0.620738 Se\n0.620738 0.879798 0.251287 Se\n0.748712 0.379262 0.120202 Se\n0.120202 0.748712 0.379262 Se\n0.379262 0.120202 0.748712 Se\n",
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],
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{
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"created_at": "2022-09-04T14:38:33.539159Z",
"updated_at": "2022-09-04T14:38:33.539177Z",
"structure_string": "Sr1 La2 Mn3 O9\n1.0\n5.478227 0.002254 -0.003991\n-2.741843 4.744774 -0.003044\n0.002905 0.002923 6.703669\nSr La Mn O\n1 2 3 9\ndirect\n0.000003 0.999994 -0.000001 Sr\n0.666656 0.333317 0.330727 La\n0.333350 0.666674 0.669273 La\n0.666681 0.333336 0.834811 Mn\n0.333328 0.666653 0.165190 Mn\n0.000004 -0.000002 0.500000 Mn\n0.830822 0.661599 0.660704 O\n0.169190 0.338400 0.339301 O\n0.830830 0.169251 0.660669 O\n0.169182 0.830746 0.339330 O\n0.338475 0.169254 0.660638 O\n0.661536 0.830742 0.339362 O\n0.500003 0.499991 0.000004 O\n0.000001 0.499991 0.000002 O\n0.500002 -0.000010 -0.000004 O\n",
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],
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{
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"created_at": "2022-09-04T14:38:40.578351Z",
"updated_at": "2022-09-04T14:38:40.578368Z",
"structure_string": "Pr1 Mo6 S8\n1.0\n6.543735 0.007127 0.136043\n0.133392 6.542379 0.136043\n0.007266 0.007127 6.545145\nPr Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Pr\n0.772612 0.579934 0.437155 Mo\n0.437156 0.772613 0.579932 Mo\n0.579933 0.437157 0.772611 Mo\n0.227388 0.420067 0.562843 Mo\n0.562844 0.227388 0.420066 Mo\n0.420067 0.562845 0.227387 Mo\n0.756630 0.756631 0.756629 S\n0.243370 0.243370 0.243369 S\n0.248733 0.624885 0.874773 S\n0.874773 0.248733 0.624883 S\n0.624884 0.874774 0.248732 S\n0.751267 0.375116 0.125226 S\n0.125226 0.751268 0.375115 S\n0.375116 0.125227 0.751267 S\n",
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{
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"created_at": "2022-09-04T14:38:34.182437Z",
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"structure_string": "Ca5 Al5 Si5\n1.0\n2.107064 -3.649542 -0.000000\n2.107064 3.649542 0.000000\n0.000000 -0.000000 21.742473\nCa Al Si\n5 5 5\ndirect\n-0.000000 0.000000 0.999713 Ca\n-0.000000 0.000000 0.602010 Ca\n-0.000000 0.000000 0.398313 Ca\n-0.000000 0.000000 0.200748 Ca\n-0.000000 0.000000 0.800896 Ca\n0.333332 0.666666 0.886862 Al\n0.333332 0.666666 0.714688 Al\n0.666666 0.333332 0.491122 Al\n0.666666 0.333332 0.294279 Al\n0.666666 0.333332 0.111701 Al\n0.666666 0.333332 0.693511 Si\n0.333332 0.666666 0.509326 Si\n0.333332 0.666666 0.091633 Si\n0.666666 0.333332 0.908432 Si\n0.333332 0.666666 0.303125 Si\n",
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],
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},
{
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"created_at": "2022-09-04T14:38:49.350578Z",
"updated_at": "2022-09-04T14:38:49.350605Z",
"structure_string": "Ba3 Mg1 Ta1 Nb1 O9\n1.0\n5.826537 0.000000 0.000000\n-2.913269 5.045928 0.000000\n-0.000000 -0.000000 7.154280\nBa Mg Ta Nb O\n3 1 1 1 9\ndirect\n0.333333 0.666667 0.000606 Ba\n0.666667 0.333333 0.664473 Ba\n0.000000 0.000000 0.333792 Ba\n0.333333 0.666667 0.497143 Mg\n0.666667 0.333333 0.177428 Ta\n0.000000 0.000000 0.821081 Nb\n0.990552 0.495275 0.326455 O\n0.504725 0.495275 0.326455 O\n0.504725 0.009448 0.326455 O\n0.674349 0.837174 0.673839 O\n0.162826 0.837174 0.673839 O\n0.162826 0.325651 0.673839 O\n0.832156 0.167845 0.001531 O\n0.832156 0.664310 0.001531 O\n0.335690 0.167845 0.001531 O\n",
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]
}