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{
"id": "jvasp-62588",
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"updated_at": "2022-09-04T14:35:55.168136Z",
"structure_string": "Sr2 Al4 B4 O14\n1.0\n16.133035 -2.474219 -0.003308\n16.133035 2.474219 -0.003308\n15.754456 -0.000000 4.265410\nSr Al B O\n2 4 4 14\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.714869 0.714869 0.714868 Al\n0.214869 0.214869 0.214869 Al\n0.285131 0.285131 0.285131 Al\n0.785132 0.785132 0.785131 Al\n0.132943 0.132943 0.132943 B\n0.367057 0.367057 0.367057 B\n0.867058 0.867058 0.867056 B\n0.632944 0.632944 0.632943 B\n0.750001 0.750001 0.749999 O\n0.250000 0.250000 0.250000 O\n0.562547 0.109996 0.924996 O\n0.924997 0.562547 0.109996 O\n0.109996 0.924997 0.562546 O\n0.937454 0.575005 0.390003 O\n0.437454 0.890004 0.075004 O\n0.390004 0.937454 0.575004 O\n0.075004 0.437454 0.890004 O\n0.062547 0.424996 0.609996 O\n0.424996 0.609997 0.062546 O\n0.609997 0.062547 0.424996 O\n0.575005 0.390004 0.937453 O\n0.890004 0.075004 0.437453 O\n",
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{
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{
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"structure_string": "Sr1 Al2 B2 O7\n1.0\n4.737223 0.008137 7.135076\n2.158991 4.216647 7.135076\n0.013281 0.008137 8.564486\nSr Al B O\n1 2 2 7\ndirect\n0.000000 0.000000 0.000000 Sr\n0.430104 0.430106 0.430106 Al\n0.569894 0.569896 0.569896 Al\n0.265450 0.265451 0.265451 B\n0.734548 0.734551 0.734550 B\n0.035439 0.674791 0.486136 O\n0.486134 0.035440 0.674791 O\n0.674789 0.486136 0.035440 O\n0.499999 0.500001 0.500001 O\n0.325208 0.964562 0.513866 O\n0.513864 0.325211 0.964561 O\n0.964559 0.513866 0.325211 O\n",
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{
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"created_at": "2022-09-04T14:38:20.160484Z",
"updated_at": "2022-09-04T14:38:20.160506Z",
"structure_string": "Rb8 Al8 B8 O28\n1.0\n0.000000 8.863194 -0.095884\n7.627686 0.000000 0.000000\n0.000000 -2.761907 -11.499283\nRb Al B O\n8 8 8 28\ndirect\n0.970605 0.357053 0.874696 Rb\n0.029394 0.857054 0.625304 Rb\n0.544204 0.864615 0.144881 Rb\n0.455795 0.364615 0.355119 Rb\n0.544204 0.635386 0.644880 Rb\n0.029394 0.642947 0.125304 Rb\n0.970605 0.142947 0.374696 Rb\n0.455795 0.135385 0.855119 Rb\n0.656474 0.125637 0.621029 Al\n0.814939 0.915130 0.864565 Al\n0.185060 0.084870 0.135435 Al\n0.185060 0.415130 0.635435 Al\n0.343525 0.625637 0.878970 Al\n0.656474 0.374364 0.121029 Al\n0.343525 0.874364 0.378970 Al\n0.814939 0.584871 0.364565 Al\n0.313877 0.390573 0.065318 B\n0.158676 0.917728 0.908745 B\n0.686122 0.890573 0.434682 B\n0.841323 0.082272 0.091255 B\n0.158677 0.582272 0.408745 B\n0.313877 0.109427 0.565317 B\n0.841323 0.417728 0.591255 B\n0.686122 0.609428 0.934682 B\n0.761245 0.322538 0.658404 O\n0.280297 0.541541 0.000770 O\n0.238754 0.822538 0.841595 O\n0.804602 0.686455 0.892999 O\n0.234877 0.969732 0.018009 O\n0.719702 0.041541 0.499230 O\n0.991869 0.033605 0.138985 O\n0.238754 0.677463 0.341595 O\n0.195396 0.186454 0.607000 O\n0.458331 0.185640 0.588131 O\n0.008130 0.966396 0.861015 O\n0.690626 0.524687 0.234716 O\n0.761245 0.177462 0.158404 O\n0.804603 0.813546 0.392999 O\n0.458331 0.314360 0.088132 O\n0.765122 0.469732 0.481991 O\n0.765122 0.030269 0.981991 O\n0.195397 0.313546 0.107000 O\n0.991869 0.466396 0.638985 O\n0.541668 0.814360 0.411868 O\n0.008130 0.533605 0.361015 O\n0.719702 0.458459 -0.000770 O\n0.309373 0.024687 0.265284 O\n0.280297 0.958460 0.500770 O\n0.309373 0.475314 0.765284 O\n0.234877 0.530269 0.518008 O\n0.541668 0.685640 0.911868 O\n0.690626 0.975314 0.734716 O\n",
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{
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"created_at": "2022-09-04T14:35:48.954931Z",
"updated_at": "2022-09-04T14:35:48.954957Z",
"structure_string": "Pr2 Al6 B8 O24\n1.0\n4.720697 3.660493 -0.007885\n-4.720697 3.660493 -0.007885\n0.000000 2.608644 10.905806\nPr Al B O\n2 6 8 24\ndirect\n0.962379 0.037619 0.750001 Pr\n0.037619 0.962379 0.250001 Pr\n0.693752 0.195096 0.028547 Al\n0.804902 0.306247 0.471454 Al\n0.589590 0.410409 0.250001 Al\n0.195096 0.693751 0.528547 Al\n0.306247 0.804902 0.971454 Al\n0.410408 0.589589 0.750001 Al\n0.122562 0.491714 0.222107 B\n0.508285 0.877437 0.277894 B\n0.877436 0.508284 0.777894 B\n0.491714 0.122562 0.722108 B\n0.776904 0.718988 0.006039 B\n0.281010 0.223095 0.493962 B\n0.223094 0.281010 0.993962 B\n0.718988 0.776903 0.506040 B\n0.492970 0.696628 0.574466 O\n0.897895 0.422801 0.294531 O\n0.577197 0.102104 0.205470 O\n0.102103 0.577197 0.705471 O\n0.002841 0.804531 0.939722 O\n0.997157 0.195468 0.060279 O\n0.804531 0.002841 0.439722 O\n0.303370 0.507027 0.925536 O\n0.195467 0.997157 0.560280 O\n0.422801 0.897894 0.794531 O\n0.507028 0.303371 0.425536 O\n0.182576 0.693729 0.136797 O\n0.693729 0.182576 0.636798 O\n0.817422 0.306269 0.863204 O\n0.306270 0.817422 0.363204 O\n0.631965 0.869687 0.996104 O\n0.130311 0.368033 0.503897 O\n0.869687 0.631965 0.496104 O\n0.271291 0.355525 0.242824 O\n0.644474 0.728708 0.257177 O\n0.728707 0.644473 0.757177 O\n0.355525 0.271291 0.742824 O\n0.696628 0.492971 0.074466 O\n0.368034 0.130311 0.003897 O\n",
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],
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},
{
"id": "jvasp-91482",
"created_at": "2022-09-04T14:35:57.242227Z",
"updated_at": "2022-09-04T14:35:57.242252Z",
"structure_string": "Al4 B4 Pb4 O16\n1.0\n5.798416 -0.000000 0.000000\n0.000000 6.857548 0.000000\n0.000000 0.000000 8.231830\nAl B Pb O\n4 4 4 16\ndirect\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.750001 0.728015 0.242709 B\n0.750001 0.228015 0.257291 B\n0.250000 0.771986 0.742709 B\n0.250000 0.271985 0.757291 B\n0.750001 0.451567 0.859880 Pb\n0.750001 0.951567 0.640120 Pb\n0.250000 0.548434 0.140120 Pb\n0.250000 0.048433 0.359880 Pb\n0.750001 0.829555 0.097019 O\n0.543926 0.674604 0.316023 O\n0.750001 0.603764 0.607207 O\n0.250000 0.670446 0.597019 O\n0.043925 0.825397 0.816023 O\n0.543926 0.174603 0.183977 O\n0.250000 0.170446 0.902981 O\n0.956075 0.674604 0.316023 O\n0.250000 0.896236 0.107207 O\n0.043925 0.325397 0.683977 O\n0.750001 0.103764 0.892793 O\n0.456075 0.325397 0.683977 O\n0.250000 0.396236 0.392793 O\n0.956075 0.174603 0.183977 O\n0.750001 0.329554 0.402981 O\n0.456075 0.825397 0.816023 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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{
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"structure_string": "Al2 B2 O6\n1.0\n4.071235 -0.002963 3.380454\n1.585241 3.749929 3.380454\n-0.004473 -0.002963 5.291730\nAl B O\n2 2 6\ndirect\n0.499999 0.500001 0.499999 Al\n0.000000 0.000000 0.000000 Al\n0.749999 0.750001 0.749999 B\n0.250000 0.250000 0.250000 B\n0.749999 0.057744 0.442257 O\n0.442257 0.750000 0.057742 O\n0.942256 0.557744 0.249999 O\n0.250000 0.942258 0.557741 O\n0.557742 0.250001 0.942256 O\n0.057743 0.442258 0.749999 O\n",
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{
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"structure_string": "Al1 B1 O1\n1.0\n6.477130 0.000000 0.000000\n0.000000 6.477130 0.000000\n0.000000 0.000000 4.762595\nAl B O\n1 1 1\ndirect\n-0.008273 -0.039047 0.000000 Al\n0.276026 0.001658 0.000000 B\n0.002310 0.246220 0.000000 O\n",
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{
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"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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],
"chemical_system": "Al-B-O",
"density": 2.8630681323799445,
"density_atomic": 0.08926997684200533,
"volume": 336.05923358864055,
"volume_molar": 6.745986694561711,
"formula_full": "Al10 B2 O18",
"formula_reduced": "Al5BO9",
"formula_anonymous": "AB5C9",
"energy_above_hull": 2.6536958722222224,
"spacegroup": 36
},
{
"id": "jvasp-63494",
"created_at": "2022-09-04T14:35:46.982480Z",
"updated_at": "2022-09-04T14:35:46.982505Z",
"structure_string": "Al10 B2 O18\n1.0\n2.864002 -7.559458 0.000000\n2.864002 7.559458 0.000000\n0.000000 0.000000 7.761044\nAl B O\n10 2 18\ndirect\n0.367484 0.135893 0.667624 Al\n0.297062 0.702937 0.833509 Al\n0.556137 0.443863 0.983273 Al\n0.443863 0.556137 0.483273 Al\n0.744716 0.255283 0.981414 Al\n0.702937 0.297062 0.333510 Al\n0.864107 0.632516 0.667624 Al\n0.135893 0.367484 0.167624 Al\n0.632516 0.864107 0.167624 Al\n0.255283 0.744716 0.481414 Al\n0.015512 0.984487 0.945671 B\n0.984487 0.015512 0.445671 B\n0.953956 0.046043 0.074244 O\n0.742281 0.837800 0.381356 O\n0.257719 0.162199 0.881356 O\n0.808987 0.191013 0.231977 O\n0.191013 0.808987 0.731977 O\n0.648126 0.351874 0.129323 O\n0.351874 0.648126 0.629322 O\n0.046043 0.953956 0.574243 O\n0.446695 0.067176 0.466897 O\n0.454527 0.545472 0.095309 O\n0.932824 0.553304 0.466897 O\n0.067176 0.446695 0.966896 O\n0.553304 0.932824 0.966896 O\n0.162199 0.257719 0.381356 O\n0.669552 0.330447 0.798323 O\n0.330447 0.669552 0.298323 O\n0.545472 0.454527 0.595309 O\n0.837800 0.742281 0.881356 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Al",
"B",
"O"
],
"chemical_system": "Al-B-O",
"density": 2.8630794448369103,
"density_atomic": 0.08927032956248723,
"volume": 336.0579057681273,
"volume_molar": 6.745960040154928,
"formula_full": "Al10 B2 O18",
"formula_reduced": "Al5BO9",
"formula_anonymous": "AB5C9",
"energy_above_hull": 2.653696538888889,
"spacegroup": 36
}
]
}