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{
"id": "jvasp-89494",
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"structure_string": "Tm6 Mn6 O18\n1.0\n6.077632 0.000000 0.000000\n-3.038817 5.263384 0.000000\n0.000000 0.000000 11.415452\nTm Mn O\n6 6 18\ndirect\n0.666666 0.333333 0.727558 Tm\n0.000000 0.000000 0.773282 Tm\n0.333332 0.666667 0.227558 Tm\n0.666666 0.333333 0.227558 Tm\n0.000000 0.000000 0.273282 Tm\n0.333332 0.666667 0.727558 Tm\n0.333502 0.333503 0.497198 Mn\n0.666497 -0.000000 0.497198 Mn\n0.333503 -0.000000 0.997198 Mn\n-0.000000 0.333503 0.997198 Mn\n0.666496 0.666497 0.997198 Mn\n-0.000001 0.666497 0.497198 Mn\n0.304821 0.304821 0.661983 O\n0.638631 -0.000000 0.332772 O\n-0.000001 0.695178 0.661983 O\n0.333332 0.666667 0.017925 O\n0.304822 -0.000000 0.161983 O\n0.000000 0.000000 0.972890 O\n0.695177 0.695178 0.161983 O\n-0.000001 0.638631 0.332772 O\n0.361368 -0.000000 0.832772 O\n-0.000000 0.304821 0.161983 O\n0.333332 0.666667 0.517924 O\n-0.000000 0.361368 0.832772 O\n0.695178 -0.000000 0.661983 O\n0.000000 0.000000 0.472890 O\n0.638631 0.638631 0.832772 O\n0.666666 0.333333 0.517924 O\n0.361368 0.361368 0.332772 O\n0.666666 0.333333 0.017925 O\n",
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{
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"structure_string": "Na6 Be2 Al2 Si4 O16\n1.0\n6.886050 0.000000 0.000000\n0.000000 7.230920 0.000000\n0.000000 0.000000 7.333615\nNa Be Al Si O\n6 2 2 4 16\ndirect\n0.249708 0.285716 0.321835 Na\n0.750292 0.714284 0.321835 Na\n0.500000 0.000000 0.033211 Na\n0.000000 0.500000 0.966788 Na\n0.749708 0.214284 0.678165 Na\n0.250292 0.785716 0.678165 Na\n0.000000 0.500000 0.568603 Be\n0.500000 0.000000 0.431397 Be\n0.000000 0.000000 0.037125 Al\n0.500000 0.500000 0.962875 Al\n0.736880 0.803505 0.739383 Si\n0.236880 0.696495 0.260616 Si\n0.763120 0.303505 0.260616 Si\n0.263120 0.196495 0.739383 Si\n0.079845 0.335046 0.707732 O\n0.579845 0.164954 0.292267 O\n0.295911 0.538874 0.103500 O\n0.823714 0.416640 0.443735 O\n0.543349 0.697820 0.826811 O\n0.676286 0.916640 0.556264 O\n0.323714 0.083360 0.556264 O\n0.043349 0.802179 0.173188 O\n0.456651 0.302179 0.826811 O\n0.420155 0.835046 0.292267 O\n0.204089 0.038874 0.896500 O\n0.795911 0.961126 0.896500 O\n0.176286 0.583360 0.443735 O\n0.704089 0.461126 0.103500 O\n0.956651 0.197820 0.173188 O\n0.920155 0.664954 0.707732 O\n",
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{
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"updated_at": "2022-09-04T14:35:52.777698Z",
"structure_string": "Te4 Mo2 W2 Se4\n1.0\n3.441202 0.000043 -0.000040\n-1.720564 2.979411 0.000046\n-0.000431 0.000322 35.612423\nTe Mo W Se\n4 2 2 4\ndirect\n0.333328 0.666605 0.712767 Te\n0.666672 0.333393 0.038691 Te\n0.666653 0.333332 0.143106 Te\n0.333347 0.666666 0.608352 Te\n0.333338 0.666583 0.090853 Mo\n0.666662 0.333415 0.660605 Mo\n0.333303 0.666743 0.467164 W\n0.666697 0.333255 0.284294 W\n0.333329 0.666716 0.330417 Se\n0.666671 0.333282 0.421041 Se\n0.666696 0.333378 0.513316 Se\n0.333304 0.666621 0.238142 Se\n",
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{
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"created_at": "2022-09-04T14:37:47.443955Z",
"updated_at": "2022-09-04T14:37:47.443969Z",
"structure_string": "Sm4 Ge10 Ru6\n1.0\n5.866739 -0.000390 -0.000050\n-2.932535 7.990986 0.013196\n-2.933034 -1.805230 7.784298\nSm Ge Ru\n4 10 6\ndirect\n0.731426 0.593205 0.869595 Sm\n0.231440 0.869598 0.593249 Sm\n0.768555 0.130402 0.406750 Sm\n0.268583 0.406795 0.130408 Sm\n0.673519 0.262192 0.084856 Ge\n0.250022 0.790934 0.209045 Ge\n0.173497 0.084871 0.262142 Ge\n0.749963 0.790969 0.209007 Ge\n0.749996 0.499979 0.500023 Ge\n0.250037 0.209029 0.790995 Ge\n0.826501 0.915128 0.737859 Ge\n0.749980 0.209067 0.790953 Ge\n0.326486 0.737808 0.915142 Ge\n0.250007 0.500023 0.499979 Ge\n0.749994 0.000007 0.999995 Ru\n0.093122 0.446356 0.739707 Ru\n0.593159 0.739739 0.446414 Ru\n0.406837 0.260263 0.553587 Ru\n0.906886 0.553646 0.260294 Ru\n0.250007 -0.000007 0.000005 Ru\n",
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{
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"created_at": "2022-09-04T14:36:59.749602Z",
"updated_at": "2022-09-04T14:36:59.749622Z",
"structure_string": "Ta4 P4 O20\n1.0\n6.931598 -0.118194 -1.484614\n-3.769616 5.818162 -1.484614\n0.093913 0.169292 9.064290\nTa P O\n4 4 20\ndirect\n0.869533 0.619691 0.249904 Ta\n0.369786 0.619629 0.750097 Ta\n0.869629 0.119787 0.250097 Ta\n0.869690 0.619533 0.749904 Ta\n0.030747 0.030699 0.572134 P\n0.708613 0.208566 0.927867 P\n0.458566 0.458614 0.427867 P\n0.280699 0.780747 0.072134 P\n0.500268 0.963542 0.820798 O\n0.929471 0.892745 0.679203 O\n0.137343 0.840450 0.960833 O\n0.648781 0.351961 0.039028 O\n0.879617 0.176508 0.039168 O\n0.859753 0.062933 0.460973 O\n0.239159 0.275641 0.679272 O\n0.090450 0.887343 0.460833 O\n0.142744 0.679471 0.179203 O\n0.426507 0.629617 0.539167 O\n0.825019 0.825224 0.161048 O\n0.075223 0.575019 0.661048 O\n0.525641 0.989159 0.179272 O\n0.213542 0.250269 0.320798 O\n0.809888 0.346368 0.820729 O\n0.312931 0.609752 0.960973 O\n0.664176 0.663971 0.838953 O\n0.596367 0.559888 0.320729 O\n0.913971 0.414177 0.338953 O\n0.601961 0.398781 0.539028 O\n",
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{
"id": "jvasp-106460",
"created_at": "2022-09-04T14:36:48.177660Z",
"updated_at": "2022-09-04T14:36:48.177687Z",
"structure_string": "Rb2 Na1 Bi1 Br6\n1.0\n6.947088 -0.000000 4.010903\n2.315696 6.549777 4.010903\n-0.000000 -0.000000 8.021806\nRb Na Bi Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Bi\n0.749025 0.250975 0.250975 Br\n0.250975 0.250975 0.749025 Br\n0.250975 0.749025 0.749025 Br\n0.250975 0.749025 0.250974 Br\n0.749025 0.250975 0.749025 Br\n0.749026 0.749025 0.250974 Br\n",
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{
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"created_at": "2022-09-04T14:35:41.159418Z",
"updated_at": "2022-09-04T14:35:41.159442Z",
"structure_string": "H12 N8 O18\n1.0\n5.972923 0.000000 0.175724\n0.000000 14.021465 0.000000\n0.075771 0.000000 4.360261\nH N O\n12 8 18\ndirect\n0.010939 -0.010782 0.721452 H\n-0.010939 0.489218 0.778547 H\n0.034130 0.003119 0.102163 H\n0.258078 0.030781 0.853890 H\n0.741922 0.530781 0.646109 H\n0.965869 0.503118 0.397836 H\n0.818662 0.417850 0.581640 H\n0.181338 0.917850 -0.081641 H\n0.776316 0.823547 0.626427 H\n0.781576 0.173545 0.405801 H\n0.218424 0.673545 0.094198 H\n0.223683 0.323547 0.873571 H\n0.239177 0.239146 0.521663 N\n0.784744 0.254727 0.049565 N\n0.760822 0.739145 -0.021664 N\n0.215256 0.754726 0.450434 N\n0.602833 0.995417 0.490169 N\n0.121866 -0.013741 -0.100269 N\n0.878133 0.486259 0.600268 N\n0.397166 0.495417 0.009830 N\n0.752118 0.165469 0.184362 O\n0.722891 0.828378 -0.154568 O\n0.127527 0.180907 0.674461 O\n0.109318 0.814311 0.310473 O\n0.890681 0.314311 0.189525 O\n0.872473 0.680907 -0.174462 O\n0.318751 0.230511 0.260603 O\n0.291515 0.763645 0.704415 O\n0.681248 0.730511 0.239396 O\n0.555145 0.453284 0.131737 O\n0.432584 0.562387 0.817544 O\n0.567415 0.062388 0.682455 O\n0.444854 0.953283 0.368262 O\n0.192263 0.469505 0.075289 O\n0.807737 -0.030495 0.424710 O\n0.247881 0.665469 0.315637 O\n0.708485 0.263645 0.795584 O\n0.277108 0.328378 0.654567 O\n",
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{
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"structure_string": "Ag6 As2 S8\n1.0\n6.644785 0.000000 0.000000\n0.000000 7.005986 0.000000\n0.000000 0.000000 7.839961\nAg As S\n6 2 8\ndirect\n0.525286 0.848909 0.000000 Ag\n0.025285 0.151092 0.500000 Ag\n0.980159 0.691319 0.767916 Ag\n0.480159 0.308681 0.732084 Ag\n0.480159 0.308681 0.267916 Ag\n0.980159 0.691319 0.232084 Ag\n0.001004 0.184158 0.000000 As\n0.501004 0.815843 0.500000 As\n0.666034 0.187104 0.000000 S\n0.166033 0.812896 0.500000 S\n0.136294 0.892462 0.000000 S\n0.636294 0.107539 0.500000 S\n0.606584 0.656831 0.731903 S\n0.106583 0.343169 0.768097 S\n0.106583 0.343169 0.231903 S\n0.606584 0.656831 0.268097 S\n",
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{
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"created_at": "2022-09-04T14:36:19.273011Z",
"updated_at": "2022-09-04T14:36:19.273034Z",
"structure_string": "Li10 Sb2 S8\n1.0\n3.762951 6.208224 0.000000\n-3.762951 6.208224 0.000000\n0.000000 0.000000 7.811485\nLi Sb S\n10 2 8\ndirect\n0.247102 0.882133 0.307471 Li\n0.752898 0.117866 0.807471 Li\n0.841577 0.420529 0.015847 Li\n0.579470 0.158422 0.515847 Li\n0.866134 0.866134 0.215184 Li\n0.882133 0.247102 0.307471 Li\n0.158422 0.579470 0.515847 Li\n0.420529 0.841577 0.015847 Li\n0.117866 0.752898 0.807471 Li\n0.133865 0.133865 0.715184 Li\n0.336083 0.336083 0.089433 Sb\n0.663916 0.663916 0.589434 Sb\n0.499397 0.016099 0.263973 S\n0.500602 0.983900 0.763973 S\n0.016099 0.499397 0.263973 S\n0.022473 0.022473 0.026059 S\n0.977527 0.977527 0.526060 S\n0.478881 0.478881 0.710448 S\n0.521119 0.521119 0.210448 S\n0.983900 0.500602 0.763973 S\n",
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{
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"structure_string": "Rb3 Sb1 Cl6\n1.0\n6.946455 -0.000000 4.010538\n2.315485 6.549181 4.010538\n-0.000000 -0.000000 8.021075\nRb Sb Cl\n3 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500001 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sb\n0.766641 0.233360 0.233360 Cl\n0.233361 0.233360 0.766640 Cl\n0.233361 0.766640 0.766640 Cl\n0.233361 0.766640 0.233360 Cl\n0.766641 0.233360 0.766640 Cl\n0.766641 0.766640 0.233360 Cl\n",
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{
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"created_at": "2022-09-04T14:37:27.771579Z",
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"structure_string": "K2 Nd2 Ge2 S8\n1.0\n0.000000 6.629967 0.019602\n6.723758 0.000000 0.000000\n0.000000 -2.613391 -8.190989\nK Nd Ge S\n2 2 2 8\ndirect\n0.733211 0.990944 0.935352 K\n0.266790 0.490944 0.064648 K\n0.229615 0.503009 0.553394 Nd\n0.770386 0.003009 0.446606 Nd\n0.781214 0.473377 0.685025 Ge\n0.218786 0.973377 0.314976 Ge\n0.581998 0.469811 0.848172 S\n0.026584 0.232392 0.730751 S\n0.985979 0.744275 0.716297 S\n0.420476 0.919193 0.573663 S\n0.579525 0.419192 0.426338 S\n0.014022 0.244275 0.283703 S\n0.973416 0.732392 0.269250 S\n0.418003 0.969811 0.151828 S\n",
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{
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"created_at": "2022-09-04T14:38:06.183775Z",
"updated_at": "2022-09-04T14:38:06.183802Z",
"structure_string": "Rb4 Ge2 S6\n1.0\n6.317179 -0.000000 2.735971\n2.760807 6.626100 2.286440\n-0.019765 0.005227 8.706596\nRb Ge S\n4 2 6\ndirect\n0.082266 0.199012 0.636455 Rb\n0.917735 0.800988 0.363545 Rb\n0.693745 0.428875 0.183635 Rb\n0.306256 0.571125 0.816364 Rb\n0.379646 0.053798 0.186911 Ge\n0.620355 0.946203 0.813089 Ge\n0.612793 0.181634 0.592781 S\n0.387208 0.818366 0.407219 S\n0.797740 0.630558 0.773965 S\n0.747091 0.000000 -0.000000 S\n0.252909 0.000000 -0.000000 S\n0.202261 0.369443 0.226035 S\n",
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"formula_full": "Rb4 Ge2 S6",
"formula_reduced": "Rb2GeS3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.6779659916666667,
"spacegroup": 12
}
]
}