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{
"id": "jvasp-59898",
"created_at": "2022-09-04T14:37:15.793172Z",
"updated_at": "2022-09-04T14:37:15.793196Z",
"structure_string": "Al2 Fe4 S8\n1.0\n6.837279 -0.024346 -0.046675\n-0.253183 6.832703 0.044616\n-3.294719 -3.400048 4.933359\nAl Fe S\n2 4 8\ndirect\n0.007490 0.027654 0.020147 Al\n0.007505 0.487385 0.479892 Al\n0.979156 -0.009755 0.488875 Fe\n0.510513 -0.041457 0.448011 Fe\n0.501389 -0.009720 0.011116 Fe\n0.510504 0.562449 0.051942 Fe\n0.752815 0.775335 0.022528 S\n0.769886 0.748910 0.520981 S\n0.752796 0.230268 0.477459 S\n0.738053 0.237862 0.000276 S\n0.252205 0.786856 0.534673 S\n0.237572 0.237802 0.499762 S\n0.227938 0.748937 -0.020992 S\n0.252152 0.217479 -0.034706 S\n",
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{
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"structure_string": "Al2 Fe4 O8\n1.0\n5.128833 0.042711 2.892356\n1.709245 4.835827 2.892356\n0.059866 0.042711 5.887875\nAl Fe O\n2 4 8\ndirect\n0.625003 0.625003 0.625004 Al\n0.374997 0.374997 0.374997 Al\n-0.000001 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 -0.000000 0.000001 Fe\n0.000000 -0.000000 0.499999 Fe\n0.250305 0.749895 0.749895 O\n0.250105 0.250105 0.749695 O\n0.250104 0.749695 0.250106 O\n0.250112 0.250113 0.250113 O\n0.749894 0.749895 0.250306 O\n0.749695 0.250105 0.250106 O\n0.749895 0.250305 0.749895 O\n0.749887 0.749887 0.749888 O\n",
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"density": 4.662842376477232,
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"volume": 144.34973137295938,
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"formula_full": "Al2 Fe4 O8",
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{
"id": "jvasp-18825",
"created_at": "2022-09-04T14:35:57.602866Z",
"updated_at": "2022-09-04T14:35:57.602891Z",
"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",
"nsites": 6,
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"elements": [
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"density": 6.231503742754728,
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"volume": 73.90495674131967,
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"formula_full": "Al2 Fe4",
"formula_reduced": "AlFe2",
"formula_anonymous": "AB2",
"energy_above_hull": 2.4927546,
"spacegroup": 227
},
{
"id": "jvasp-11238",
"created_at": "2022-09-04T14:37:53.289449Z",
"updated_at": "2022-09-04T14:37:53.289477Z",
"structure_string": "Al2 Fe2 O6\n1.0\n1.540910 -2.668933 0.000000\n1.540910 2.668933 -0.000000\n-0.000000 -0.000000 11.607079\nAl Fe O\n2 2 6\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.666667 0.333333 0.750000 Fe\n0.333333 0.666667 0.250000 Fe\n0.333333 0.666667 0.421241 O\n0.666667 0.333333 0.921241 O\n0.666667 0.333333 0.578759 O\n0.333333 0.666667 0.078759 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Al-Fe-O",
"density": 4.550939768044445,
"density_atomic": 0.10474471486127804,
"volume": 95.47021072369918,
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"formula_full": "Al2 Fe2 O6",
"formula_reduced": "AlFeO3",
"formula_anonymous": "ABC3",
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"spacegroup": 194
},
{
"id": "jvasp-81518",
"created_at": "2022-09-04T14:37:18.618710Z",
"updated_at": "2022-09-04T14:37:18.618736Z",
"structure_string": "Al2 Fe1 Tc1\n1.0\n-11.026654 2.602747 -2.209968\n-7.533338 1.063367 0.634824\n-6.570920 3.757743 -0.994509\nAl Fe Tc\n2 1 1\ndirect\n0.726971 0.015351 0.015352 Al\n0.273050 0.984627 0.984630 Al\n0.999989 0.000009 0.000012 Fe\n0.499993 0.000006 0.000008 Tc\n",
"nsites": 4,
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"elements": [
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],
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"density": 6.305334004034852,
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"formula_full": "Al2 Fe1 Tc1",
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{
"id": "jvasp-94886",
"created_at": "2022-09-04T14:36:01.110015Z",
"updated_at": "2022-09-04T14:36:01.110049Z",
"structure_string": "Al2 Fe1 S4\n1.0\n-1.783680 -3.089426 0.000000\n1.783680 -3.089426 0.000000\n0.000000 -2.059617 11.910891\nAl Fe S\n2 1 4\ndirect\n0.240365 0.240365 0.278908 Al\n0.758493 0.758493 0.724527 Al\n0.999436 0.999436 0.001694 Fe\n0.120794 0.120794 0.637620 S\n0.878060 0.878060 0.365824 S\n0.696347 0.696347 0.910962 S\n0.302512 0.302512 0.092465 S\n",
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"volume": 131.2710580935468,
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"formula_full": "Al2 Fe1 S4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 166
},
{
"id": "jvasp-28431",
"created_at": "2022-09-04T14:37:01.931345Z",
"updated_at": "2022-09-04T14:37:01.931371Z",
"structure_string": "Al2 Fe1 S4\n1.0\n-1.772672 -3.070357 0.000000\n1.772672 -3.070357 0.000000\n-0.000000 -2.046904 11.942283\nAl Fe S\n2 1 4\ndirect\n0.699872 0.699872 0.900385 Al\n0.468577 0.468577 0.594269 Al\n0.936960 0.936960 0.189124 Fe\n-0.000269 -0.000269 0.000807 S\n0.829650 0.829650 0.511051 S\n0.586051 0.586051 0.241846 S\n0.406361 0.406361 0.780917 S\n",
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"elements": [
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"volume": 129.99738443967343,
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"formula_full": "Al2 Fe1 S4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 160
},
{
"id": "jvasp-106482",
"created_at": "2022-09-04T14:36:55.061357Z",
"updated_at": "2022-09-04T14:36:55.061377Z",
"structure_string": "Al2 Fe1 Rh1\n1.0\n3.593999 -0.000000 2.074996\n1.198000 3.388454 2.074996\n-0.000000 0.000000 4.149992\nAl Fe Rh\n2 1 1\ndirect\n0.750001 0.749999 0.750001 Al\n0.250000 0.250000 0.250000 Al\n0.500000 0.499999 0.500001 Fe\n0.000000 0.000000 0.000000 Rh\n",
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"formula_full": "Al2 Fe1 Rh1",
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"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-40424",
"created_at": "2022-09-04T14:37:51.435511Z",
"updated_at": "2022-09-04T14:37:51.435545Z",
"structure_string": "Al2 Fe1 Ni1\n1.0\n-0.000002 2.874116 2.874115\n2.874114 0.000001 2.874113\n2.874115 2.874115 -0.000000\nAl Fe Ni\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000001 -0.000000 Al\n0.250001 0.249999 0.250001 Fe\n0.750000 0.749998 0.750000 Ni\n",
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},
{
"id": "jvasp-39945",
"created_at": "2022-09-04T14:37:50.448089Z",
"updated_at": "2022-09-04T14:37:50.448113Z",
"structure_string": "Al2 Fe1 Ir1\n1.0\n0.000007 2.952519 2.952493\n2.952521 -0.000015 2.952515\n2.952507 2.952528 -0.000002\nAl Fe Ir\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Al\n-0.000000 0.000002 1.000000 Al\n0.249999 0.250000 0.250003 Fe\n0.749998 0.750000 0.750000 Ir\n",
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"formula_full": "Al2 Fe1 Ir1",
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},
{
"id": "jvasp-41968",
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"updated_at": "2022-09-04T14:37:31.099666Z",
"structure_string": "Al2 Fe1 Co1\n1.0\n0.000000 2.859787 2.859787\n2.859787 -0.000000 2.859787\n2.859787 2.859787 0.000000\nAl Fe Co\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.750001 0.750001 0.750001 Fe\n0.250000 0.250000 0.250000 Co\n",
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},
{
"id": "jvasp-110617",
"created_at": "2022-09-04T14:38:39.197636Z",
"updated_at": "2022-09-04T14:38:39.197657Z",
"structure_string": "Al2 F6\n1.0\n4.724070 -0.070839 -8.270064\n0.023178 3.628855 -0.020161\n0.000187 0.030691 5.928065\nAl F\n2 6\ndirect\n0.558367 0.305707 0.038025 Al\n0.827345 0.305725 0.844473 Al\n0.192865 0.305714 0.441247 F\n0.692871 0.305711 0.941272 F\n0.830699 0.805722 0.854365 F\n0.555007 0.805712 0.028131 F\n0.915171 0.305512 0.663365 F\n0.470543 0.305927 0.219134 F\n",
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}
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}