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{
"id": "jvasp-61327",
"created_at": "2022-09-04T14:35:49.878879Z",
"updated_at": "2022-09-04T14:35:49.878911Z",
"structure_string": "Al8 Si4 O20\n1.0\n-5.622504 0.001797 0.005259\n1.387575 7.048319 0.000555\n-0.006300 -2.224932 -7.606578\nAl Si O\n8 4 20\ndirect\n0.041891 0.174821 0.795993 Al\n0.958110 0.825180 0.204008 Al\n0.549753 0.203377 0.801419 Al\n0.450247 0.796624 0.198582 Al\n0.859856 0.400557 0.113799 Al\n0.140144 0.599445 0.886202 Al\n0.335399 0.388159 0.582786 Al\n0.664601 0.611842 0.417215 Al\n0.206710 0.796427 0.564845 Si\n0.793290 0.203574 0.435156 Si\n0.310995 0.208894 0.168173 Si\n0.689005 0.791107 0.831828 Si\n0.371620 0.390878 0.353356 O\n0.138969 0.621342 0.130722 O\n0.861031 0.378660 0.869278 O\n0.929033 0.782502 0.945650 O\n0.070968 0.217499 0.054351 O\n0.435738 0.783364 0.435179 O\n0.564263 0.216637 0.564822 O\n0.628381 0.609124 0.646645 O\n0.166818 0.608153 0.652318 O\n0.744248 0.001167 0.774949 O\n0.454134 0.774912 0.954704 O\n0.545866 0.225089 0.045297 O\n0.965491 0.791519 0.446354 O\n0.034510 0.208482 0.553647 O\n0.319122 0.377630 0.815064 O\n0.255753 0.998834 0.225052 O\n0.256144 0.001865 0.731348 O\n0.743857 0.998136 0.268652 O\n0.833183 0.391848 0.347682 O\n0.680879 0.622371 0.184937 O\n",
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{
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"structure_string": "Al8 Si4 O20\n1.0\n5.829901 0.000000 0.000000\n-0.000000 7.558069 0.000000\n0.000000 0.000000 7.731620\nAl Si O\n8 4 20\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.250000 0.357462 0.844291 Al\n0.750000 0.642538 0.155709 Al\n0.750000 0.857462 0.655709 Al\n0.250000 0.142538 0.344291 Al\n0.750000 0.346291 0.839821 Si\n0.250000 0.653709 0.160179 Si\n0.750000 0.153709 0.339821 Si\n0.250000 0.846292 0.660179 Si\n0.250000 0.523201 0.998023 O\n0.750000 0.642773 0.567145 O\n0.250000 0.357228 0.432855 O\n0.750000 0.139191 0.908504 O\n0.250000 0.860809 0.091496 O\n0.250000 0.639191 0.591496 O\n0.750000 0.360809 0.408504 O\n0.750000 0.476799 0.001977 O\n0.250000 0.976799 0.498023 O\n0.485872 0.873879 0.778056 O\n0.514128 0.126121 0.221944 O\n0.014128 0.873879 0.778056 O\n0.485872 0.626121 0.278056 O\n0.985872 0.373879 0.721944 O\n0.750000 0.857228 0.067145 O\n0.985872 0.126121 0.221944 O\n0.514128 0.373879 0.721944 O\n0.014128 0.626121 0.278056 O\n0.750000 0.023201 0.501977 O\n0.250000 0.142773 0.932855 O\n",
"nsites": 32,
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"formula_full": "Al8 Si4 O20",
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"spacegroup": 62
},
{
"id": "jvasp-12160",
"created_at": "2022-09-04T14:36:56.952674Z",
"updated_at": "2022-09-04T14:36:56.952694Z",
"structure_string": "Al2 Si4 O11\n1.0\n2.670256 4.602355 -0.570601\n-2.479731 4.603478 0.383962\n-0.067179 0.003408 9.466700\nAl Si O\n2 4 11\ndirect\n0.312236 0.374911 -0.000191 Al\n0.687765 0.625088 0.000191 Al\n0.266294 0.745609 0.702236 Si\n0.733707 0.254391 0.297764 Si\n0.911593 0.452814 0.700869 Si\n0.088408 0.547185 0.299131 Si\n0.901153 0.415496 0.367586 O\n0.098848 0.584503 0.632414 O\n0.439985 0.339091 0.368228 O\n0.560016 0.660909 0.631772 O\n0.616402 0.393498 0.124991 O\n0.948400 0.476754 0.874328 O\n0.037819 0.107161 0.675916 O\n0.383598 0.606501 0.875009 O\n0.500000 -0.000001 0.000000 O\n0.051601 0.523245 0.125672 O\n0.962181 0.892838 0.324084 O\n",
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"formula_full": "Al2 Si4 O11",
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"formula_anonymous": "A2B4C11",
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"spacegroup": 2
},
{
"id": "jvasp-50014",
"created_at": "2022-09-04T14:37:13.299754Z",
"updated_at": "2022-09-04T14:37:13.299779Z",
"structure_string": "Al4 Si4 O14\n1.0\n5.197742 -0.021838 -0.004709\n0.576713 5.165694 0.004709\n-2.297271 2.578899 8.829632\nAl Si O\n4 4 14\ndirect\n0.375746 0.272066 0.978802 Al\n0.272066 0.375746 0.521198 Al\n0.727934 0.624253 0.478802 Al\n0.624253 0.727933 0.021198 Al\n0.191901 0.802900 0.704425 Si\n0.197099 0.808098 0.204425 Si\n0.802900 0.191900 0.795575 Si\n0.808099 0.197099 0.295575 Si\n0.933495 0.933495 0.750000 O\n0.684841 0.972464 0.394854 O\n0.583382 0.379527 0.133946 O\n0.408366 0.912591 0.105412 O\n0.620473 0.416618 0.633946 O\n0.379527 0.583381 0.366054 O\n0.066504 0.066504 0.250000 O\n0.416618 0.620472 0.866054 O\n0.315159 0.027535 0.605146 O\n0.912591 0.408366 0.394588 O\n0.087408 0.591633 0.605411 O\n0.027535 0.315159 0.894853 O\n0.591633 0.087408 0.894588 O\n0.972464 0.684840 0.105146 O\n",
"nsites": 22,
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"volume": 237.0605626179253,
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"formula_full": "Al4 Si4 O14",
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},
{
"id": "jvasp-104762",
"created_at": "2022-09-04T14:36:58.518612Z",
"updated_at": "2022-09-04T14:36:58.518632Z",
"structure_string": "Al1 Si1 Ni6\n1.0\n3.528538 0.000000 0.000000\n0.000000 3.528538 0.000000\n0.000000 -0.000000 7.035706\nAl Si Ni\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 -0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.256390 Ni\n0.500000 0.000000 0.743611 Ni\n-0.000000 0.500000 0.256390 Ni\n-0.000000 0.500000 0.743611 Ni\n",
"nsites": 8,
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"elements": [
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],
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"density": 7.7194942677580665,
"density_atomic": 0.09132563611594992,
"volume": 87.59862334649327,
"volume_molar": 6.594140502185058,
"formula_full": "Al1 Si1 Ni6",
"formula_reduced": "AlSiNi6",
"formula_anonymous": "ABC6",
"energy_above_hull": 1.553954475,
"spacegroup": 123
},
{
"id": "jvasp-106847",
"created_at": "2022-09-04T14:36:53.229025Z",
"updated_at": "2022-09-04T14:36:53.229043Z",
"structure_string": "Al3 Si3 Mo3\n1.0\n4.768829 0.000000 0.000000\n-2.384414 4.129928 0.000000\n-0.000000 0.000000 6.614970\nAl Si Mo\n3 3 3\ndirect\n0.332434 0.166217 0.500000 Al\n0.833783 0.166217 0.166667 Al\n0.833784 0.667567 0.833333 Al\n0.675765 0.837882 0.500000 Si\n0.162120 0.837882 0.166667 Si\n0.162119 0.324237 0.833333 Si\n0.010556 0.505278 0.500000 Mo\n0.494723 0.505278 0.166667 Mo\n0.494724 0.989445 0.833333 Mo\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"Mo"
],
"chemical_system": "Al-Mo-Si",
"density": 5.774115059951049,
"density_atomic": 0.06908128387230893,
"volume": 130.28130769306142,
"volume_molar": 8.71747081471652,
"formula_full": "Al3 Si3 Mo3",
"formula_reduced": "AlSiMo",
"formula_anonymous": "ABC",
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"spacegroup": 153
},
{
"id": "jvasp-85754",
"created_at": "2022-09-04T14:35:59.260376Z",
"updated_at": "2022-09-04T14:35:59.260400Z",
"structure_string": "Al2 Se2 Cl14\n1.0\n6.272476 -0.022876 1.496909\n0.875423 8.128366 0.501073\n0.222430 -0.055909 9.742015\nAl Se Cl\n2 2 14\ndirect\n0.184324 0.974619 0.513887 Al\n0.477045 0.406389 0.943675 Al\n0.867265 0.370227 0.306571 Se\n0.010804 0.003867 0.979345 Se\n0.656414 0.175800 0.870384 Cl\n0.777243 0.010026 0.192949 Cl\n0.289796 0.892143 0.052742 Cl\n0.933643 0.781172 0.894718 Cl\n-0.067915 0.516550 0.724047 Cl\n-0.025140 0.597589 0.341519 Cl\n0.480441 0.588809 0.772898 Cl\n0.553239 0.509994 0.120135 Cl\n0.626870 0.336042 0.499296 Cl\n0.258423 0.171159 0.349676 Cl\n0.396792 0.762875 0.434464 Cl\n0.853673 0.937087 0.551681 Cl\n0.136913 0.356084 0.012860 Cl\n0.266971 0.069766 0.697356 Cl\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Al-Cl-Se",
"density": 2.379265597957339,
"density_atomic": 0.03641623411057772,
"volume": 494.285047304537,
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"formula_full": "Al2 Se2 Cl14",
"formula_reduced": "AlSeCl7",
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"spacegroup": 1
},
{
"id": "jvasp-5656",
"created_at": "2022-09-04T14:38:05.058526Z",
"updated_at": "2022-09-04T14:38:05.058543Z",
"structure_string": "Al2 Se2 Br14\n1.0\n0.000000 7.137400 -0.291843\n6.668313 0.000000 0.000000\n0.000000 -3.368523 -12.581101\nAl Se Br\n2 2 14\ndirect\n0.678844 0.000029 0.341354 Al\n0.678844 -0.000029 0.841354 Al\n0.007258 0.597871 0.491164 Se\n0.007258 0.402129 0.991164 Se\n0.451670 0.832305 0.215817 Br\n0.451670 0.167695 0.715817 Br\n0.638736 0.344185 0.327845 Br\n0.638736 0.655815 0.827845 Br\n0.663516 0.874517 0.506249 Br\n0.663516 0.125482 0.006249 Br\n-0.014501 0.072791 0.814777 Br\n0.950548 0.624427 0.123257 Br\n0.206427 0.836244 0.601056 Br\n0.206427 0.163756 0.101056 Br\n0.252801 0.425774 0.428582 Br\n0.950549 0.375573 0.623257 Br\n0.252801 0.574226 0.928582 Br\n-0.014501 0.927208 0.314777 Br\n",
"nsites": 18,
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"elements": [
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],
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"density": 3.649835597811827,
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"formula_full": "Al2 Se2 Br14",
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"spacegroup": 7
},
{
"id": "jvasp-11344",
"created_at": "2022-09-04T14:37:19.249282Z",
"updated_at": "2022-09-04T14:37:19.249307Z",
"structure_string": "Al2 Sb2 O6\n1.0\n1.756026 -3.041527 0.000000\n1.756026 3.041527 -0.000000\n-0.000000 -0.000000 12.672912\nAl Sb O\n2 2 6\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.666668 0.333334 0.750000 Sb\n0.333334 0.666668 0.250000 Sb\n0.333334 0.666668 0.434874 O\n0.666668 0.333334 0.934874 O\n0.666668 0.333334 0.565126 O\n0.333334 0.666668 0.065126 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n",
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"spacegroup": 194
},
{
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"created_at": "2022-09-04T14:38:33.186471Z",
"updated_at": "2022-09-04T14:38:33.186495Z",
"structure_string": "Al4 Sb4 O14\n1.0\n6.085190 0.000000 3.513286\n2.028397 5.737171 3.513286\n0.000000 0.000000 7.026571\nAl Sb O\n4 4 14\ndirect\n0.500000 -0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Sb\n0.500000 -0.000000 0.000000 Sb\n-0.000000 -0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.632296 0.117704 0.117704 O\n0.117704 0.117704 0.632296 O\n0.632297 0.632296 0.117704 O\n0.882297 0.367704 0.367704 O\n0.367704 0.882296 0.367704 O\n0.367704 0.367704 0.882297 O\n0.367704 0.882296 0.882297 O\n0.882297 0.367704 0.882297 O\n0.117704 0.632296 0.632297 O\n0.632296 0.117704 0.632297 O\n0.375000 0.375000 0.375000 O\n0.625000 0.625000 0.625001 O\n0.882297 0.882296 0.367704 O\n0.117704 0.632296 0.117704 O\n",
"nsites": 22,
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"volume": 245.3100699718309,
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"formula_full": "Al4 Sb4 O14",
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},
{
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"updated_at": "2022-09-04T14:37:08.105425Z",
"structure_string": "Al6 Sb6 O18\n1.0\n5.672394 0.000000 0.000000\n-2.836197 4.912437 -0.000000\n0.000000 0.000000 13.070217\nAl Sb O\n6 6 18\ndirect\n0.666666 0.333333 0.265575 Al\n0.333333 0.666667 0.765576 Al\n0.666666 0.333333 0.765576 Al\n0.333333 0.666667 0.265575 Al\n0.000000 0.000000 0.729920 Al\n0.000000 0.000000 0.229920 Al\n0.297261 0.000000 0.984114 Sb\n0.297261 0.297262 0.484114 Sb\n-0.000000 0.702739 0.484114 Sb\n0.702738 0.702739 0.984114 Sb\n0.702738 0.000000 0.484114 Sb\n-0.000000 0.297262 0.984114 Sb\n-0.000000 0.473094 0.851717 O\n-0.000000 0.315778 0.195578 O\n-0.000000 0.684223 0.695578 O\n0.315777 0.315778 0.695578 O\n0.315778 0.000000 0.195578 O\n0.526906 0.000000 0.351717 O\n0.526906 0.526907 0.851717 O\n-0.000000 0.526907 0.351717 O\n0.666666 0.333333 0.527727 O\n0.473093 0.000000 0.851717 O\n0.000000 0.000000 0.364249 O\n0.000000 0.000000 0.864249 O\n0.333333 0.666667 0.027727 O\n0.684222 0.684223 0.195578 O\n0.333333 0.666667 0.527727 O\n0.666666 0.333333 0.027727 O\n0.473093 0.473094 0.351717 O\n0.684222 0.000000 0.695578 O\n",
"nsites": 30,
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"volume": 364.20523237116805,
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"formula_full": "Al6 Sb6 O18",
"formula_reduced": "AlSbO3",
"formula_anonymous": "ABC3",
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},
{
"id": "jvasp-113689",
"created_at": "2022-09-04T14:38:48.431746Z",
"updated_at": "2022-09-04T14:38:48.431766Z",
"structure_string": "Al1 Sb1 O1\n1.0\n4.536760 0.000000 -0.000000\n-2.268380 3.928950 0.000000\n-0.000000 0.000000 3.092854\nAl Sb O\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.666666 0.333333 0.000000 Sb\n0.333332 0.666666 0.000000 O\n",
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}
]
}