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{
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{
"id": "jvasp-94772",
"created_at": "2022-09-04T14:36:01.772100Z",
"updated_at": "2022-09-04T14:36:01.772109Z",
"structure_string": "Rb1 Mg6 Al1\n1.0\n6.752651 0.739351 0.000000\n-2.736029 6.217642 0.000000\n0.000000 0.000000 4.980182\nRb Mg Al\n1 6 1\ndirect\n0.382842 0.117158 0.750000 Rb\n0.098937 0.784510 0.250000 Mg\n0.715489 0.401063 0.250000 Mg\n0.637949 0.862050 0.250000 Mg\n0.298734 0.594629 0.750000 Mg\n0.905371 0.201266 0.750000 Mg\n0.808928 0.691072 0.750000 Mg\n0.151748 0.348251 0.250000 Al\n",
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{
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"structure_string": "Rb1 Mg6 Al1\n1.0\n6.743757 -0.628020 0.000000\n-3.915788 6.782016 0.000000\n0.000000 0.000000 4.991130\nRb Mg Al\n1 6 1\ndirect\n0.276535 0.888232 0.250000 Rb\n0.722263 0.401485 0.250000 Mg\n0.722372 0.820864 0.250000 Mg\n0.293212 0.205069 0.750000 Mg\n0.293266 0.588136 0.750000 Mg\n0.773779 0.136885 0.750000 Mg\n0.814757 0.657405 0.750000 Mg\n0.103823 0.301925 0.250000 Al\n",
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{
"id": "jvasp-41350",
"created_at": "2022-09-04T14:37:42.381614Z",
"updated_at": "2022-09-04T14:37:42.381643Z",
"structure_string": "Mg1 Al1 Rh2\n1.0\n0.000000 3.044406 3.044406\n3.044406 0.000000 3.044406\n3.044406 3.044406 -0.000000\nMg Al Rh\n1 1 2\ndirect\n0.750001 0.750001 0.750001 Mg\n0.250000 0.250000 0.250000 Al\n0.000000 0.000000 0.000000 Rh\n0.500002 0.500002 0.500002 Rh\n",
"nsites": 4,
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"formula_full": "Mg1 Al1 Rh2",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-94930",
"created_at": "2022-09-04T14:35:53.423360Z",
"updated_at": "2022-09-04T14:35:53.423376Z",
"structure_string": "Mg1 Al2 S4\n1.0\n-1.854401 -3.211917 -0.000000\n1.854401 -3.211917 -0.000000\n0.000000 -2.141278 12.219170\nMg Al S\n1 2 4\ndirect\n0.999430 0.999430 0.001715 Mg\n0.235924 0.235924 0.292228 Al\n0.762934 0.762934 0.711200 Al\n0.122436 0.122436 0.632693 S\n0.876422 0.876422 0.370736 S\n0.703713 0.703713 0.888862 S\n0.295145 0.295145 0.114566 S\n",
"nsites": 7,
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"density_atomic": 0.048090397906839416,
"volume": 145.55920318148293,
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"formula_full": "Mg1 Al2 S4",
"formula_reduced": "Mg(AlS2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 166
},
{
"id": "jvasp-19077",
"created_at": "2022-09-04T14:37:09.569612Z",
"updated_at": "2022-09-04T14:37:09.569638Z",
"structure_string": "Mg4 Al8 S16\n1.0\n5.952668 0.000000 0.000000\n-0.000000 7.255276 0.000000\n0.000000 0.000000 12.554974\nMg Al S\n4 8 16\ndirect\n0.002348 0.750000 0.266200 Mg\n0.502348 0.250000 0.233800 Mg\n0.997653 0.250000 0.733800 Mg\n0.497653 0.750000 0.766199 Mg\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.411368 0.250000 0.914172 Al\n0.088633 0.250000 0.414172 Al\n0.588633 0.750000 0.085827 Al\n0.911368 0.750000 0.585827 Al\n0.760646 0.995725 0.158869 S\n0.739355 0.995725 0.658869 S\n0.239355 0.004275 0.841130 S\n0.739355 0.504275 0.658869 S\n0.239355 0.495725 0.841130 S\n0.260645 0.004275 0.341131 S\n0.770176 0.750000 0.925816 S\n0.711977 0.250000 0.415219 S\n0.229825 0.250000 0.074184 S\n0.729825 0.750000 0.425816 S\n0.288023 0.750000 0.584780 S\n0.788023 0.250000 0.915219 S\n0.760646 0.504275 0.158869 S\n0.211977 0.750000 0.084780 S\n0.270176 0.250000 0.574184 S\n0.260645 0.495725 0.341131 S\n",
"nsites": 28,
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"formula_full": "Mg4 Al8 S16",
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},
{
"id": "jvasp-4879",
"created_at": "2022-09-04T14:36:35.245594Z",
"updated_at": "2022-09-04T14:36:35.245609Z",
"structure_string": "Mg1 Al2 S4\n1.0\n3.675774 0.005959 11.840520\n1.800585 3.204566 11.840520\n0.010164 0.005959 12.397949\nMg Al S\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Mg\n0.236442 0.236444 0.236444 Al\n0.763553 0.763558 0.763559 Al\n0.123079 0.123080 0.123080 S\n0.876916 0.876922 0.876923 S\n0.295694 0.295696 0.295696 S\n0.704302 0.704306 0.704307 S\n",
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"density_atomic": 0.04814689759781959,
"volume": 145.38839155270944,
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"formula_full": "Mg1 Al2 S4",
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"spacegroup": 166
},
{
"id": "jvasp-101473",
"created_at": "2022-09-04T14:36:36.994011Z",
"updated_at": "2022-09-04T14:36:36.994032Z",
"structure_string": "Mg1 Al2 Sb2\n1.0\n4.746704 -0.000000 0.000000\n-2.373352 4.110766 -0.000000\n0.000000 -0.000000 6.643250\nMg Al Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666667 0.333333 0.345700 Al\n0.333333 0.666668 0.654300 Al\n0.666667 0.333333 0.770928 Sb\n0.333333 0.666668 0.229072 Sb\n",
"nsites": 5,
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"density": 4.122147651710245,
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"volume": 129.62700963295256,
"volume_molar": 15.612641966150326,
"formula_full": "Mg1 Al2 Sb2",
"formula_reduced": "Mg(AlSb)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-94752",
"created_at": "2022-09-04T14:35:46.104507Z",
"updated_at": "2022-09-04T14:35:46.104529Z",
"structure_string": "Mg6 Al1 Sb1\n1.0\n6.355327 -0.119211 0.000000\n-3.280903 5.444268 0.000000\n0.000000 0.000000 5.251183\nMg Al Sb\n6 1 1\ndirect\n0.160567 0.840019 0.250000 Mg\n0.659982 0.339434 0.250000 Mg\n0.666220 0.833781 0.250000 Mg\n0.337809 0.651461 0.750000 Mg\n0.848540 0.162192 0.750000 Mg\n0.833562 0.666439 0.750000 Mg\n0.142659 0.357342 0.250000 Al\n0.350669 0.149331 0.750000 Sb\n",
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"volume": 179.63763359024375,
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"formula_full": "Mg6 Al1 Sb1",
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"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-94743",
"created_at": "2022-09-04T14:35:52.898422Z",
"updated_at": "2022-09-04T14:35:52.898447Z",
"structure_string": "Mg6 Al1 Sb1\n1.0\n6.285063 -0.081230 0.000000\n-3.212880 5.564869 0.000000\n0.000000 0.000000 5.157326\nMg Al Sb\n6 1 1\ndirect\n0.668606 0.332507 0.250000 Mg\n0.668606 0.836097 0.250000 Mg\n0.333065 0.176393 0.750001 Mg\n0.333065 0.656675 0.750001 Mg\n0.836829 0.168416 0.750001 Mg\n0.830100 0.665051 0.750001 Mg\n0.163980 0.331991 0.250000 Al\n0.165743 0.832872 0.250000 Sb\n",
"nsites": 8,
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{
"id": "jvasp-38887",
"created_at": "2022-09-04T14:37:45.174312Z",
"updated_at": "2022-09-04T14:37:45.174332Z",
"structure_string": "Mg1 Sc2 Al1\n1.0\n0.000000 3.456461 3.456461\n3.456461 0.000000 3.456461\n3.456461 3.456461 0.000000\nMg Sc Al\n1 2 1\ndirect\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 Sc\n0.500001 0.500001 0.500001 Sc\n0.250000 0.250000 0.250000 Al\n",
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},
{
"id": "jvasp-119015",
"created_at": "2022-09-04T14:38:51.058230Z",
"updated_at": "2022-09-04T14:38:51.058269Z",
"structure_string": "Mg16 Sc1 Al12\n1.0\n8.622988 0.010100 2.992685\n-4.286683 7.482003 2.992685\n-0.008907 -0.015390 8.962840\nMg Sc Al\n16 1 12\ndirect\n0.399664 0.399663 0.281656 Mg\n0.314390 0.605430 0.996959 Mg\n0.000553 0.318962 0.393649 Mg\n0.996286 0.335456 0.007752 Mg\n0.290230 0.684243 0.315605 Mg\n0.599645 0.001867 0.685202 Mg\n0.001867 0.599644 0.685202 Mg\n0.684244 0.290230 0.315605 Mg\n0.398856 0.714410 0.604053 Mg\n0.318962 0.000553 0.393649 Mg\n0.714410 0.398856 0.604053 Mg\n0.605430 0.314390 0.996959 Mg\n-0.000529 -0.000529 0.002526 Mg\n0.656774 0.656774 0.348896 Mg\n0.004889 0.004889 0.649809 Mg\n0.335456 0.996286 0.007752 Mg\n0.684839 0.684838 0.720655 Sc\n0.179230 0.364998 0.633617 Al\n0.822224 0.184741 0.811426 Al\n0.634126 0.000604 0.181514 Al\n0.000604 0.634125 0.181514 Al\n0.184741 0.822224 0.811426 Al\n0.184124 0.184124 0.180873 Al\n0.995588 0.810267 0.372900 Al\n0.812375 0.632713 0.997365 Al\n0.372924 0.372924 0.815491 Al\n0.810267 0.995588 0.372900 Al\n0.364998 0.179230 0.633617 Al\n0.632713 0.812374 0.997365 Al\n",
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{
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"updated_at": "2022-09-04T14:36:57.643670Z",
"structure_string": "Mg1 Sc5 Al4\n1.0\n3.403777 -0.000000 0.000000\n0.000000 3.403777 0.000000\n0.000000 0.000000 17.093847\nMg Sc Al\n1 5 4\ndirect\n0.500000 0.500000 -0.000000 Mg\n0.000000 0.000000 0.890152 Sc\n0.000000 0.000000 0.109848 Sc\n0.000000 0.000000 0.305982 Sc\n0.000000 0.000000 0.500000 Sc\n0.000000 0.000000 0.694018 Sc\n0.500000 0.500000 0.206405 Al\n0.500000 0.500000 0.403010 Al\n0.500000 0.500000 0.596990 Al\n0.500000 0.500000 0.793595 Al\n",
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"formula_full": "Mg1 Sc5 Al4",
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"spacegroup": 123
}
]
}