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{
"id": "jvasp-112610",
"created_at": "2022-09-04T14:38:42.151566Z",
"updated_at": "2022-09-04T14:38:42.151600Z",
"structure_string": "Al12 Fe7\n1.0\n4.615034 -0.020751 1.267996\n0.724639 6.303184 0.244025\n0.009831 0.000018 8.726940\nAl Fe\n12 7\ndirect\n0.412333 0.460346 0.302251 Al\n0.506926 0.992454 0.831599 Al\n0.493073 0.007546 0.168403 Al\n0.009826 0.294763 0.174888 Al\n0.687967 0.336207 0.968347 Al\n0.312032 0.663793 0.031655 Al\n0.990173 0.705237 0.825113 Al\n0.601968 0.186538 0.514419 Al\n0.961214 0.869707 0.292533 Al\n0.038785 0.130293 0.707468 Al\n0.587666 0.539654 0.697750 Al\n0.398032 0.813461 0.485582 Al\n0.163830 0.479044 0.584665 Fe\n0.225134 0.350799 0.883703 Fe\n0.774865 0.649201 0.116298 Fe\n0.144711 0.153818 0.414875 Fe\n0.855288 0.846182 0.585126 Fe\n0.000000 0.000000 0.000000 Fe\n0.836169 0.520956 0.415336 Fe\n",
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{
"id": "jvasp-18825",
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"structure_string": "Al2 Fe4\n1.0\n4.079374 -0.000000 2.355227\n1.359792 3.846070 2.355227\n0.000000 0.000000 4.710455\nAl Fe\n2 4\ndirect\n0.874999 0.875000 0.875001 Al\n0.125000 0.125000 0.125000 Al\n0.499999 0.500000 0.500000 Fe\n0.499999 0.500000 0.000001 Fe\n-0.000000 0.500000 0.500000 Fe\n0.500000 -0.000000 0.500000 Fe\n",
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"formula_anonymous": "AB2",
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"spacegroup": 227
},
{
"id": "jvasp-37941",
"created_at": "2022-09-04T14:38:09.963687Z",
"updated_at": "2022-09-04T14:38:09.963729Z",
"structure_string": "Al6 Fe2\n1.0\n2.688405 -4.656455 0.000000\n2.688405 4.656455 -0.000000\n-0.000000 0.000000 4.384799\nAl Fe\n6 2\ndirect\n0.343395 0.171697 0.249980 Al\n0.828305 0.171697 0.249980 Al\n0.828305 0.656607 0.249980 Al\n0.656607 0.828305 0.750020 Al\n0.171697 0.828305 0.750020 Al\n0.171697 0.343395 0.750020 Al\n0.666668 0.333334 0.749892 Fe\n0.333334 0.666668 0.250108 Fe\n",
"nsites": 8,
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"volume": 109.78165923885625,
"volume_molar": 8.264007560034335,
"formula_full": "Al6 Fe2",
"formula_reduced": "Al3Fe",
"formula_anonymous": "AB3",
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"spacegroup": 194
},
{
"id": "jvasp-78762",
"created_at": "2022-09-04T14:37:09.099375Z",
"updated_at": "2022-09-04T14:37:09.099395Z",
"structure_string": "Al1 Fe1\n1.0\n0.000000 -0.000000 -4.921636\n-1.322466 -2.290578 -0.000000\n-1.322466 2.290578 0.000000\nAl Fe\n1 1\ndirect\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.000000 Fe\n",
"nsites": 2,
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"elements": [
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"volume": 29.81735298953526,
"volume_molar": 8.978214839679408,
"formula_full": "Al1 Fe1",
"formula_reduced": "AlFe",
"formula_anonymous": "AB",
"energy_above_hull": 1.93477415,
"spacegroup": 191
},
{
"id": "jvasp-86876",
"created_at": "2022-09-04T14:35:59.889793Z",
"updated_at": "2022-09-04T14:35:59.889813Z",
"structure_string": "Al12 Fe2\n1.0\n4.936028 0.007533 0.000000\n-0.682119 4.888674 -0.000000\n-0.000000 -0.000000 8.841938\nAl Fe\n12 2\ndirect\n0.677170 0.322829 0.499998 Al\n0.144515 0.144515 0.100026 Al\n0.677171 0.322830 -0.000002 Al\n0.855486 0.855485 0.899979 Al\n0.030414 0.393551 0.750001 Al\n0.322830 0.677170 -0.000002 Al\n0.144514 0.144514 0.399979 Al\n0.969586 0.606448 0.250001 Al\n0.606448 0.969585 0.250001 Al\n0.393552 0.030414 0.750001 Al\n0.855485 0.855484 0.600026 Al\n0.322829 0.677169 0.499998 Al\n0.458836 0.458835 0.249997 Fe\n0.541164 0.541163 0.749997 Fe\n",
"nsites": 14,
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"elements": [
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"density": 3.3884195560492616,
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"volume": 213.40698324235254,
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"formula_full": "Al12 Fe2",
"formula_reduced": "Al6Fe",
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"spacegroup": 63
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{
"id": "jvasp-15000",
"created_at": "2022-09-04T14:35:52.250227Z",
"updated_at": "2022-09-04T14:35:52.250243Z",
"structure_string": "Al1 Fe1\n1.0\n2.874732 0.000000 0.000000\n0.000000 2.874732 0.000000\n0.000000 -0.000000 2.874732\nAl Fe\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Fe\n",
"nsites": 2,
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"elements": [
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"chemical_system": "Al-Fe",
"density": 5.789306190982623,
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"volume": 23.75702693196275,
"volume_molar": 7.153408011169531,
"formula_full": "Al1 Fe1",
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},
{
"id": "jvasp-57539",
"created_at": "2022-09-04T14:37:08.830257Z",
"updated_at": "2022-09-04T14:37:08.830267Z",
"structure_string": "Al6 F18\n1.0\n6.964331 0.016662 0.000000\n-3.466496 6.040330 0.000000\n0.000000 0.000000 7.138501\nAl F\n6 18\ndirect\n0.500000 0.500000 0.000000 Al\n-0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.500000 -0.000000 0.500000 Al\n0.500000 -0.000000 0.000000 Al\n-0.000000 0.500000 0.500000 Al\n0.420698 0.210743 0.466271 F\n0.214376 0.785623 0.461766 F\n0.789257 0.579301 0.033729 F\n0.214376 0.785623 0.038234 F\n0.785623 0.214377 0.961766 F\n0.554719 0.005170 0.250000 F\n0.785623 0.214377 0.538234 F\n0.789257 0.579301 0.466271 F\n0.005170 0.554719 0.750000 F\n0.420698 0.210743 0.033729 F\n0.529360 0.470640 0.750000 F\n0.994830 0.445280 0.250000 F\n0.579301 0.789257 0.966271 F\n0.210742 0.420698 0.966271 F\n0.470639 0.529360 0.250000 F\n0.445280 0.994830 0.750000 F\n0.579301 0.789257 0.533729 F\n0.210742 0.420698 0.533729 F\n",
"nsites": 24,
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"elements": [
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"F"
],
"chemical_system": "Al-F",
"density": 2.782379849844911,
"density_atomic": 0.0798120121033417,
"volume": 300.7066150509333,
"volume_molar": 7.545406513749396,
"formula_full": "Al6 F18",
"formula_reduced": "AlF3",
"formula_anonymous": "AB3",
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"spacegroup": 63
},
{
"id": "jvasp-51430",
"created_at": "2022-09-04T14:37:15.226418Z",
"updated_at": "2022-09-04T14:37:15.226427Z",
"structure_string": "Al2 F6\n1.0\n3.549898 -0.652911 -0.390818\n1.036150 5.143011 0.543337\n0.982850 1.907036 5.525837\nAl F\n2 6\ndirect\n0.305776 0.558002 0.520328 Al\n0.305657 0.827707 0.982891 Al\n0.305709 0.192859 0.751605 F\n0.305722 0.692861 0.751608 F\n0.805672 0.831157 -0.023635 F\n0.805762 0.554579 0.526855 F\n0.303683 0.914741 0.252377 F\n0.307747 0.470959 0.250838 F\n",
"nsites": 8,
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"density": 2.739600277396196,
"density_atomic": 0.07858488858379675,
"volume": 101.80074240952099,
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"formula_full": "Al2 F6",
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"spacegroup": 65
},
{
"id": "jvasp-101535",
"created_at": "2022-09-04T14:36:44.997108Z",
"updated_at": "2022-09-04T14:36:44.997128Z",
"structure_string": "Al2 F6\n1.0\n3.621933 -0.059969 0.055761\n0.048166 4.754637 2.244572\n-0.085835 0.113093 5.914418\nAl F\n2 6\ndirect\n0.000003 0.365660 0.268493 Al\n-0.000001 0.634340 0.731507 Al\n0.000001 -0.000000 0.500000 F\n0.000001 0.500000 0.500000 F\n0.500006 0.637692 0.724914 F\n0.499996 0.362307 0.275085 F\n-0.000284 0.723052 0.000159 F\n0.000286 0.276948 0.999841 F\n",
"nsites": 8,
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"volume": 100.98434133403616,
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},
{
"id": "jvasp-20310",
"created_at": "2022-09-04T14:37:45.338916Z",
"updated_at": "2022-09-04T14:37:45.338937Z",
"structure_string": "Al2 F6\n1.0\n4.301427 0.031864 2.676178\n1.502620 4.030562 2.676178\n0.045525 0.031865 5.065780\nAl F\n2 6\ndirect\n0.500001 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.653114 0.249999 0.846886 F\n0.250000 0.846887 0.653112 F\n0.153114 0.346888 0.750001 F\n0.750002 0.153113 0.346888 F\n0.346888 0.750000 0.153114 F\n0.846888 0.653111 0.250000 F\n",
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},
{
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"created_at": "2022-09-04T14:37:30.461438Z",
"updated_at": "2022-09-04T14:37:30.461467Z",
"structure_string": "Al1 F3\n1.0\n3.627095 -0.000000 0.000000\n0.000000 3.627095 0.000000\n-0.000000 -0.000000 3.627095\nAl F\n1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.499999 F\n0.000000 0.499999 0.000000 F\n0.499999 0.000000 0.000000 F\n",
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},
{
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"created_at": "2022-09-04T14:35:41.776343Z",
"updated_at": "2022-09-04T14:35:41.776374Z",
"structure_string": "Al2 F6\n1.0\n4.437723 -2.433986 0.035187\n4.437733 2.434001 0.035208\n3.071131 0.000023 4.023355\nAl F\n2 6\ndirect\n0.999947 0.000010 0.000043 Al\n0.499946 0.500012 0.500041 Al\n0.848968 0.250028 0.651019 F\n0.249964 0.650993 0.849061 F\n0.650923 0.849031 0.250057 F\n0.150923 0.749994 0.349066 F\n0.749931 0.349029 0.151023 F\n0.348969 0.150993 0.750026 F\n",
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]
}