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{
"id": "jvasp-31064",
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"updated_at": "2022-09-04T14:38:34.881096Z",
"structure_string": "Al4 B6 O15\n1.0\n6.528547 0.005448 -2.474475\n-3.585750 5.455672 -2.474475\n0.002936 0.005448 6.981757\nAl B O\n4 6 15\ndirect\n0.997796 0.997796 0.997797 Al\n0.916601 0.196752 0.707613 Al\n0.707612 0.916600 0.196753 Al\n0.196753 0.707611 0.916601 Al\n0.828980 0.725079 0.498426 B\n0.474131 0.142251 0.402497 B\n0.142251 0.402496 0.474131 B\n0.402496 0.474130 0.142251 B\n0.498425 0.828979 0.725080 B\n0.725079 0.498425 0.828980 B\n0.972500 0.758906 0.720083 O\n0.720082 0.972499 0.758907 O\n0.309545 0.609202 0.499228 O\n0.177541 0.255400 0.983140 O\n0.983140 0.177541 0.255401 O\n0.255400 0.983139 0.177541 O\n0.666853 0.123110 0.423191 O\n0.423190 0.666853 0.123110 O\n0.123110 0.423190 0.666854 O\n0.609203 0.499227 0.309546 O\n0.922151 0.473995 0.896748 O\n0.473995 0.896746 0.922151 O\n0.896747 0.922150 0.473996 O\n0.499228 0.309545 0.609203 O\n0.758907 0.720082 0.972501 O\n",
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{
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"structure_string": "Al10 B2 O18\n1.0\n2.863969 -7.559596 0.000000\n2.863969 7.559596 0.000000\n0.000000 0.000000 7.761007\nAl B O\n10 2 18\ndirect\n0.367492 0.135893 0.667934 Al\n0.297061 0.702939 0.833794 Al\n0.556135 0.443865 0.983611 Al\n0.443865 0.556135 0.483611 Al\n0.744726 0.255275 0.981680 Al\n0.702939 0.297061 0.333794 Al\n0.864107 0.632508 0.667934 Al\n0.135893 0.367492 0.167934 Al\n0.632508 0.864107 0.167934 Al\n0.255275 0.744726 0.481679 Al\n0.015525 0.984476 0.946010 B\n0.984476 0.015525 0.446010 B\n0.953963 0.046037 0.074575 O\n0.742264 0.837809 0.381697 O\n0.257737 0.162191 0.881697 O\n0.808989 0.191011 0.232285 O\n0.191011 0.808989 0.732286 O\n0.648140 0.351861 0.129597 O\n0.351861 0.648140 0.629597 O\n0.046037 0.953963 0.574576 O\n0.446679 0.067186 0.467178 O\n0.454536 0.545464 0.095653 O\n0.932814 0.553321 0.467178 O\n0.067186 0.446679 0.967179 O\n0.553321 0.932814 0.967179 O\n0.162191 0.257737 0.381697 O\n0.669575 0.330425 0.798578 O\n0.330425 0.669575 0.298578 O\n0.545464 0.454536 0.595653 O\n0.837809 0.742264 0.881697 O\n",
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"formula_full": "Al10 B2 O18",
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"spacegroup": 36
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{
"id": "jvasp-61075",
"created_at": "2022-09-04T14:36:12.174872Z",
"updated_at": "2022-09-04T14:36:12.174903Z",
"structure_string": "Al10 B2 O18\n1.0\n2.863994 -7.559621 0.000000\n2.863994 7.559621 0.000000\n0.000000 0.000000 7.760929\nAl B O\n10 2 18\ndirect\n0.864106 0.632506 0.332304 Al\n0.297058 0.702940 0.166433 Al\n0.556136 0.443863 0.016627 Al\n0.443863 0.556136 0.516627 Al\n0.744722 0.255276 0.018545 Al\n0.702940 0.297058 0.666433 Al\n0.367493 0.135893 0.332304 Al\n0.632506 0.864106 0.832304 Al\n0.135893 0.367493 0.832304 Al\n0.255276 0.744722 0.518545 Al\n0.015529 0.984469 0.054222 B\n0.984469 0.015529 0.554222 B\n0.953965 0.046033 0.925658 O\n0.162183 0.257739 0.618536 O\n0.837816 0.742260 0.118536 O\n0.808989 0.191010 0.767952 O\n0.191010 0.808989 0.267952 O\n0.648137 0.351861 0.870629 O\n0.351861 0.648137 0.370629 O\n0.046033 0.953965 0.425658 O\n0.932820 0.553320 0.533053 O\n0.454532 0.545467 0.904597 O\n0.446678 0.067179 0.533053 O\n0.553320 0.932820 0.033053 O\n0.067179 0.446678 0.033053 O\n0.742260 0.837816 0.618536 O\n0.669573 0.330426 0.201651 O\n0.330426 0.669573 0.701651 O\n0.545467 0.454532 0.404597 O\n0.257739 0.162183 0.118536 O\n",
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{
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"updated_at": "2022-09-04T14:37:04.249844Z",
"structure_string": "Al1 B2 Pb1\n1.0\n0.000000 3.222117 3.222117\n3.222117 0.000000 3.222117\n3.222117 3.222117 0.000000\nAl B Pb\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 B\n0.750001 0.750001 0.750001 B\n0.250000 0.250000 0.250000 Pb\n",
"nsites": 4,
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"elements": [
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"formula_full": "Al1 B2 Pb1",
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"spacegroup": 216
},
{
"id": "jvasp-26046",
"created_at": "2022-09-04T14:38:35.401543Z",
"updated_at": "2022-09-04T14:38:35.401560Z",
"structure_string": "Al6 B4 Ru8\n1.0\n8.557340 0.000000 0.000000\n-0.000000 8.557340 -0.000000\n-0.000000 0.000000 2.943564\nAl B Ru\n6 4 8\ndirect\n0.000000 0.000000 0.499999 Al\n0.500000 0.500000 0.499999 Al\n0.000000 0.346740 0.499999 Al\n0.346740 0.000000 0.499999 Al\n0.653260 0.000000 0.499999 Al\n0.000000 0.653260 0.499999 Al\n0.693437 0.693437 0.499999 B\n0.693437 0.306564 0.499999 B\n0.306564 0.306564 0.499999 B\n0.306564 0.693437 0.499999 B\n0.243489 0.500000 0.000000 Ru\n0.823611 0.823611 0.000000 Ru\n0.823611 0.176389 0.000000 Ru\n0.176389 0.823611 0.000000 Ru\n0.176389 0.176389 0.000000 Ru\n0.500000 0.756511 0.000000 Ru\n0.756511 0.500000 0.000000 Ru\n0.500000 0.243489 0.000000 Ru\n",
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"elements": [
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"density": 7.809164762721847,
"density_atomic": 0.08350672407085118,
"volume": 215.55150438817265,
"volume_molar": 7.2115638914185185,
"formula_full": "Al6 B4 Ru8",
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{
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"created_at": "2022-09-04T14:37:02.623471Z",
"updated_at": "2022-09-04T14:37:02.623490Z",
"structure_string": "Al2 B2 Ru3\n1.0\n2.942844 0.000000 0.000000\n0.000000 2.989205 -0.520602\n0.000000 0.037643 9.058189\nAl B Ru\n2 2 3\ndirect\n0.499999 0.579214 0.158426 Al\n0.499999 0.420787 0.841574 Al\n0.499999 0.722913 0.445824 B\n0.499999 0.277088 0.554176 B\n0.000000 0.825597 0.651193 Ru\n0.000000 0.000000 0.000000 Ru\n0.000000 0.174404 0.348807 Ru\n",
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"elements": [
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"formula_full": "Al2 B2 Ru3",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 65
},
{
"id": "jvasp-13155",
"created_at": "2022-09-04T14:36:50.698988Z",
"updated_at": "2022-09-04T14:36:50.698999Z",
"structure_string": "Al2 Bi2 Br12\n1.0\n7.766130 -0.205493 0.046971\n-1.208458 7.492700 -0.132921\n-2.460693 -2.355614 9.088866\nAl Bi Br\n2 2 12\ndirect\n0.680082 0.272287 0.843162 Al\n0.319918 0.727714 0.156839 Al\n0.803189 0.481008 0.291489 Bi\n0.196812 0.518993 0.708512 Bi\n0.526331 0.289594 0.352903 Br\n0.473670 0.710407 0.647097 Br\n0.759264 0.586951 0.962526 Br\n0.240736 0.413051 0.037474 Br\n0.842512 0.182576 0.681456 Br\n0.157489 0.817425 0.318545 Br\n0.744122 0.128015 0.034337 Br\n0.255878 0.871986 0.965663 Br\n0.368047 0.177614 0.707967 Br\n0.631953 0.822387 0.292034 Br\n0.067362 0.294000 0.405122 Br\n0.932639 0.706001 0.594878 Br\n",
"nsites": 16,
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"elements": [
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"volume": 525.1184102746481,
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"formula_full": "Al2 Bi2 Br12",
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{
"id": "jvasp-33078",
"created_at": "2022-09-04T14:37:08.722453Z",
"updated_at": "2022-09-04T14:37:08.722473Z",
"structure_string": "Al6 Bi10 Br24\n1.0\n10.820129 0.111962 6.429685\n3.712224 10.164011 6.429685\n0.158338 0.111962 12.585347\nAl Bi Br\n6 10 24\ndirect\n0.769900 0.730100 0.250000 Al\n0.250000 0.769900 0.730100 Al\n0.230100 0.269900 0.750000 Al\n0.269900 0.750000 0.230100 Al\n0.730100 0.250000 0.769900 Al\n0.750000 0.230100 0.269900 Al\n0.250000 0.405321 0.094679 Bi\n0.094679 0.250000 0.405321 Bi\n0.405321 0.094679 0.250000 Bi\n0.750000 0.594678 0.905321 Bi\n0.327315 0.327314 0.327314 Bi\n0.594679 0.905321 0.750000 Bi\n0.827315 0.827314 0.827314 Bi\n0.672685 0.672685 0.672685 Bi\n0.172685 0.172685 0.172685 Bi\n0.905321 0.750000 0.594678 Bi\n0.309237 0.932317 0.039624 Br\n0.595648 0.771375 0.200561 Br\n0.799439 0.404352 0.228624 Br\n0.039625 0.309237 0.932318 Br\n0.690763 0.067682 0.960375 Br\n0.299439 0.728625 0.904352 Br\n0.190763 0.460375 0.567683 Br\n0.932318 0.039624 0.309237 Br\n0.904352 0.299439 0.728625 Br\n0.960375 0.690762 0.067682 Br\n0.728625 0.904352 0.299439 Br\n0.809237 0.539624 0.432317 Br\n0.567683 0.190762 0.460375 Br\n0.771375 0.200561 0.595648 Br\n0.700561 0.271375 0.095648 Br\n0.460375 0.567682 0.190762 Br\n0.539625 0.432317 0.809237 Br\n0.228625 0.799439 0.404352 Br\n0.432317 0.809237 0.539624 Br\n0.404352 0.228625 0.799439 Br\n0.067682 0.960375 0.690763 Br\n0.200561 0.595648 0.771375 Br\n0.095648 0.700561 0.271375 Br\n0.271375 0.095648 0.700561 Br\n",
"nsites": 40,
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"elements": [
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"volume": 1363.5037030671303,
"volume_molar": 20.52802806662876,
"formula_full": "Al6 Bi10 Br24",
"formula_reduced": "Al3Bi5Br12",
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"spacegroup": 167
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{
"id": "jvasp-97524",
"created_at": "2022-09-04T14:36:19.944902Z",
"updated_at": "2022-09-04T14:36:19.944923Z",
"structure_string": "Al6 Bi10 Cl24\n1.0\n10.304841 0.010848 6.344566\n3.549737 9.674152 6.344566\n0.015518 0.010848 12.101364\nAl Bi Cl\n6 10 24\ndirect\n0.750000 0.224874 0.275126 Al\n0.250000 0.775126 0.724874 Al\n0.775126 0.724874 0.250000 Al\n0.224874 0.275126 0.750000 Al\n0.724874 0.250000 0.775126 Al\n0.275126 0.750000 0.224874 Al\n0.087967 0.250000 0.412033 Bi\n0.912033 0.750000 0.587967 Bi\n0.829412 0.829412 0.829412 Bi\n0.412033 0.087967 0.250000 Bi\n0.750000 0.587967 0.912033 Bi\n0.250000 0.412033 0.087967 Bi\n0.170588 0.170588 0.170588 Bi\n0.670588 0.670588 0.670588 Bi\n0.587968 0.912033 0.750000 Bi\n0.329412 0.329412 0.329412 Bi\n0.696695 0.267771 0.108991 Cl\n0.573245 0.194253 0.462416 Cl\n0.232229 0.803305 0.391010 Cl\n0.305748 0.926755 0.037585 Cl\n0.391010 0.232229 0.803305 Cl\n0.803305 0.391010 0.232229 Cl\n0.608991 0.767771 0.196695 Cl\n0.891010 0.303305 0.732229 Cl\n0.426756 0.805748 0.537584 Cl\n0.805748 0.537585 0.426756 Cl\n0.926755 0.037585 0.305748 Cl\n0.108991 0.696695 0.267771 Cl\n0.767771 0.196695 0.608990 Cl\n0.462416 0.573245 0.194253 Cl\n0.732229 0.891010 0.303305 Cl\n0.303305 0.732229 0.891009 Cl\n0.037585 0.305748 0.926755 Cl\n0.962416 0.694252 0.073245 Cl\n0.196695 0.608990 0.767771 Cl\n0.194253 0.462416 0.573245 Cl\n0.267771 0.108991 0.696695 Cl\n0.694252 0.073245 0.962415 Cl\n0.073245 0.962416 0.694252 Cl\n0.537585 0.426756 0.805748 Cl\n",
"nsites": 40,
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"elements": [
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],
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"volume": 1204.5098958446804,
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"formula_full": "Al6 Bi10 Cl24",
"formula_reduced": "Al3Bi5Cl12",
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"spacegroup": 167
},
{
"id": "jvasp-49565",
"created_at": "2022-09-04T14:37:19.366214Z",
"updated_at": "2022-09-04T14:37:19.366241Z",
"structure_string": "Al4 Bi6 O18\n1.0\n-5.257377 -0.001701 0.000586\n2.627052 5.038382 -0.028510\n0.001132 -0.805840 -13.808980\nAl Bi O\n4 6 18\ndirect\n0.970422 0.919086 0.756128 Al\n0.629687 0.247122 0.107760 Al\n0.617242 0.246302 0.607735 Al\n0.948673 0.919288 0.256136 Al\n0.333351 0.679760 0.149645 Bi\n0.697324 0.355390 0.849249 Bi\n0.019834 0.038166 0.487445 Bi\n0.657743 0.355379 0.349057 Bi\n0.346177 0.679082 0.649802 Bi\n0.018046 0.038076 0.987487 Bi\n0.737412 0.760135 0.865722 O\n0.214964 0.018924 0.646804 O\n0.374977 0.925886 0.029712 O\n0.987367 0.193777 0.345223 O\n0.653428 0.545228 0.686770 O\n0.335985 0.061591 0.210075 O\n0.989483 0.408162 0.561200 O\n0.892322 0.546177 0.186940 O\n0.123250 0.672906 0.777744 O\n0.206279 0.193635 0.845084 O\n0.804127 0.019946 0.147146 O\n0.477481 0.354784 0.503439 O\n0.549597 0.673115 0.277754 O\n0.419179 0.408805 0.061219 O\n0.022786 0.760435 0.366012 O\n0.725156 0.061148 0.710001 O\n0.551189 0.924833 0.529731 O\n0.878158 0.356114 0.003568 O\n",
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"formula_full": "Al4 Bi6 O18",
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{
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"created_at": "2022-09-04T14:37:12.946600Z",
"updated_at": "2022-09-04T14:37:12.946624Z",
"structure_string": "Al1 Bi3 O9\n1.0\n3.602044 0.000000 0.000000\n-0.000000 3.602044 0.000000\n0.000000 0.000000 12.365740\nAl Bi O\n1 3 9\ndirect\n0.500000 0.500000 0.833320 Al\n0.000000 0.000000 0.049888 Bi\n0.000000 0.000000 0.616871 Bi\n0.000000 0.000000 0.333423 Bi\n0.000000 0.500000 0.833262 O\n0.000000 0.500000 0.491664 O\n0.000000 0.500000 0.175011 O\n0.500000 0.500000 0.989849 O\n0.500000 0.500000 0.676757 O\n0.500000 0.500000 0.333351 O\n0.500000 0.000000 0.833262 O\n0.500000 0.000000 0.491664 O\n0.500000 0.000000 0.175011 O\n",
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{
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"created_at": "2022-09-04T14:37:08.059524Z",
"updated_at": "2022-09-04T14:37:08.059549Z",
"structure_string": "Al4 Bi4 O14\n1.0\n6.234457 0.000007 3.599479\n2.078164 5.877870 3.599472\n0.000022 0.000008 7.198918\nAl Bi O\n4 4 14\ndirect\n0.500006 0.999980 0.500007 Al\n0.999980 0.500007 0.500006 Al\n0.500006 0.500007 0.999981 Al\n0.500007 0.500007 0.500007 Al\n-0.000001 0.500003 -0.000002 Bi\n0.500005 -0.000000 -0.000002 Bi\n-0.000001 0.000000 0.500003 Bi\n-0.000000 -0.000001 -0.000002 Bi\n0.587252 0.162748 0.162749 O\n0.162748 0.162748 0.587254 O\n0.587250 0.587251 0.162750 O\n0.837272 0.412726 0.412729 O\n0.412725 0.837275 0.412724 O\n0.412728 0.412726 0.837273 O\n0.412724 0.837277 0.837275 O\n0.837274 0.412724 0.837276 O\n0.162749 0.587250 0.587252 O\n0.587250 0.162750 0.587250 O\n0.374998 0.374999 0.374999 O\n0.624998 0.625004 0.625002 O\n0.837275 0.837274 0.412724 O\n0.162748 0.587253 0.162747 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Al",
"Bi",
"O"
],
"chemical_system": "Al-Bi-O",
"density": 7.35101827056305,
"density_atomic": 0.08339460947858755,
"volume": 263.8060198081356,
"volume_molar": 7.221259020999732,
"formula_full": "Al4 Bi4 O14",
"formula_reduced": "Al2Bi2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.2883689727272727,
"spacegroup": 227
}
]
}