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{
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{
"id": "jvasp-116644",
"created_at": "2022-09-04T14:38:44.620457Z",
"updated_at": "2022-09-04T14:38:44.620492Z",
"structure_string": "Ta2 Al2 Fe8\n1.0\n4.735707 0.000000 0.000000\n-2.367854 4.101242 0.000000\n-0.000000 -0.000000 7.656750\nTa Al Fe\n2 2 8\ndirect\n0.666667 0.333333 0.922219 Ta\n0.333334 0.666666 0.077781 Ta\n0.333334 0.666666 0.444762 Al\n0.666667 0.333333 0.555238 Al\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.829587 0.170414 0.252318 Fe\n0.829587 0.659172 0.252318 Fe\n0.340828 0.170414 0.252318 Fe\n0.170415 0.829586 0.747682 Fe\n0.170414 0.340828 0.747682 Fe\n0.659173 0.829586 0.747682 Fe\n",
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"formula_full": "Ta2 Al2 Fe8",
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{
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"structure_string": "Ta1 Al1 Fe2\n1.0\n0.000000 2.952702 2.952702\n2.952702 -0.000000 2.952702\n2.952702 2.952702 -0.000000\nTa Al Fe\n1 1 2\ndirect\n0.749999 0.749999 0.749999 Ta\n0.250000 0.250000 0.250000 Al\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n",
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{
"id": "jvasp-117342",
"created_at": "2022-09-04T14:38:26.368490Z",
"updated_at": "2022-09-04T14:38:26.368523Z",
"structure_string": "U6 Al8 Fe5 Si9\n1.0\n10.209228 0.012822 -4.414004\n-0.496789 3.998724 -10.367032\n0.000328 -0.012822 11.122580\nU Al Fe Si\n6 8 5 9\ndirect\n0.872715 0.872714 -0.000001 U\n0.127285 0.127285 -0.000000 U\n0.189145 0.874758 0.314386 U\n0.439628 0.125241 0.314386 U\n0.560373 0.874758 0.685614 U\n0.810856 0.125241 0.685614 U\n0.150834 0.000000 0.150834 Al\n0.263980 0.763980 0.500000 Al\n0.736020 0.236019 0.500000 Al\n0.849166 0.000000 0.849166 Al\n0.336453 0.500000 0.836453 Al\n0.617121 0.617120 -0.000000 Al\n0.382879 0.382879 -0.000000 Al\n0.663547 0.499999 0.163547 Al\n0.028388 0.713559 0.314829 Fe\n0.601270 0.286440 0.314829 Fe\n0.000000 0.500000 0.500000 Fe\n0.971612 0.286440 0.685171 Fe\n0.398731 0.713559 0.685171 Fe\n0.933711 0.588507 0.345202 Si\n0.871215 0.739493 0.131720 Si\n0.392227 0.260506 0.131720 Si\n0.607774 0.739493 0.868279 Si\n0.128786 0.260506 0.868280 Si\n0.066290 0.411492 0.654798 Si\n0.243305 0.588508 0.654798 Si\n0.756695 0.411491 0.345202 Si\n0.500000 0.000000 0.500000 Si\n",
"nsites": 28,
"nelements": 4,
"elements": [
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],
"chemical_system": "Al-Fe-Si-U",
"density": 7.980784462347183,
"density_atomic": 0.06184314673762152,
"volume": 452.75833260545494,
"volume_molar": 9.737765747189096,
"formula_full": "U6 Al8 Fe5 Si9",
"formula_reduced": "U6Al8Fe5Si9",
"formula_anonymous": "A5B6C8D9",
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"spacegroup": 71
},
{
"id": "jvasp-111687",
"created_at": "2022-09-04T14:38:40.986543Z",
"updated_at": "2022-09-04T14:38:40.986576Z",
"structure_string": "Al12 Fe8 Si4\n1.0\n6.598257 -0.000000 3.809505\n2.199419 6.220896 3.809505\n-0.000000 -0.000000 7.619010\nAl Fe Si\n12 8 4\ndirect\n0.799313 0.799313 0.200688 Al\n0.049313 0.450688 0.450687 Al\n0.049313 0.450688 0.049313 Al\n0.450687 0.049313 0.450687 Al\n0.049313 0.049313 0.450687 Al\n0.450687 0.450688 0.049313 Al\n0.450687 0.049313 0.049313 Al\n0.200687 0.799313 0.799313 Al\n0.200687 0.799313 0.200688 Al\n0.799313 0.200687 0.799313 Al\n0.200687 0.200687 0.799313 Al\n0.799313 0.200687 0.200688 Al\n0.840715 0.840715 0.840715 Fe\n0.840715 0.840715 0.477858 Fe\n0.840715 0.477858 0.840715 Fe\n0.477857 0.840715 0.840715 Fe\n0.409286 0.409286 0.409286 Fe\n0.409286 0.772143 0.409286 Fe\n0.772143 0.409286 0.409286 Fe\n0.409286 0.409286 0.772143 Fe\n0.625000 0.625000 0.125000 Si\n0.125000 0.625000 0.625000 Si\n0.625000 0.125000 0.625000 Si\n0.625000 0.625000 0.625000 Si\n",
"nsites": 24,
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"elements": [
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"chemical_system": "Al-Fe-Si",
"density": 4.687813144270441,
"density_atomic": 0.07674154352123813,
"volume": 312.7380412065601,
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"formula_full": "Al12 Fe8 Si4",
"formula_reduced": "Al3Fe2Si",
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"spacegroup": 227
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{
"id": "jvasp-40588",
"created_at": "2022-09-04T14:37:58.273794Z",
"updated_at": "2022-09-04T14:37:58.273828Z",
"structure_string": "Al1 Fe2 Si1\n1.0\n-0.000000 2.807299 2.807299\n2.807299 0.000000 2.807299\n2.807299 2.807299 0.000000\nAl Fe Si\n1 2 1\ndirect\n0.249999 0.249999 0.249999 Al\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.749999 0.749999 0.749999 Si\n",
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"elements": [
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"formula_full": "Al1 Fe2 Si1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-12985",
"created_at": "2022-09-04T14:36:57.941294Z",
"updated_at": "2022-09-04T14:36:57.941317Z",
"structure_string": "Al4 Fe6 Si6\n1.0\n4.628344 -0.001163 -0.000435\n-1.172537 6.233632 -0.005873\n-2.165146 -1.979078 6.894743\nAl Fe Si\n4 6 6\ndirect\n0.414374 0.675499 0.053410 Al\n0.950099 0.357749 0.728839 Al\n0.049900 0.642251 0.271162 Al\n0.585624 0.324501 0.946590 Al\n0.634508 0.972918 0.767174 Fe\n0.365490 0.027082 0.232827 Fe\n0.863685 0.681846 0.943835 Fe\n0.136313 0.318154 0.056166 Fe\n0.958887 0.707425 0.582662 Fe\n0.041111 0.292575 0.417339 Fe\n0.542235 0.411629 0.347508 Si\n0.274551 0.040052 0.531087 Si\n0.457763 0.588371 0.652492 Si\n0.822919 0.024854 0.114270 Si\n0.177079 0.975146 0.885731 Si\n0.725447 0.959948 0.468914 Si\n",
"nsites": 16,
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"elements": [
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"density": 5.106463638219447,
"density_atomic": 0.08046150767696543,
"volume": 198.85284854761042,
"volume_molar": 7.484499028004198,
"formula_full": "Al4 Fe6 Si6",
"formula_reduced": "Al2(FeSi)3",
"formula_anonymous": "A2B3C3",
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"spacegroup": 2
},
{
"id": "jvasp-9430",
"created_at": "2022-09-04T14:37:09.351562Z",
"updated_at": "2022-09-04T14:37:09.351581Z",
"structure_string": "Sc1 Al8 Fe4\n1.0\n4.645936 0.000000 1.902924\n2.322967 6.074897 0.951462\n0.020414 0.000000 6.573083\nSc Al Fe\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Sc\n0.665726 0.334275 0.334274 Al\n-0.000000 0.665725 0.334275 Al\n-0.000000 0.334275 0.665725 Al\n0.334275 0.665725 0.665724 Al\n0.718589 0.781412 0.781410 Al\n0.281412 0.218589 0.218588 Al\n0.500001 0.781412 0.218588 Al\n0.500000 0.218589 0.781411 Al\n0.500001 0.500000 -0.000001 Fe\n0.000000 0.500000 -0.000000 Fe\n0.500000 -0.000000 0.499999 Fe\n-0.000000 -0.000000 0.500000 Fe\n",
"nsites": 13,
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"elements": [
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],
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"density": 4.339451702684567,
"density_atomic": 0.07016408954111587,
"volume": 185.2799642241784,
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"formula_full": "Sc1 Al8 Fe4",
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"formula_anonymous": "AB4C8",
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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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"formula_full": "Al2 Fe1 S4",
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"spacegroup": 160
},
{
"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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"volume": 230.3916514045238,
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"formula_full": "Al2 Fe4 S8",
"formula_reduced": "Al(FeS2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 44
},
{
"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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],
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"volume": 50.5390187685136,
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"formula_full": "Al2 Fe1 Rh1",
"formula_reduced": "Al2FeRh",
"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-41794",
"created_at": "2022-09-04T14:37:33.798196Z",
"updated_at": "2022-09-04T14:37:33.798219Z",
"structure_string": "Al1 Fe1 Rh2\n1.0\n0.000000 3.002346 3.002346\n3.002346 0.000000 3.002346\n3.002346 3.002346 0.000000\nAl Fe Rh\n1 1 2\ndirect\n0.249999 0.249999 0.249999 Al\n0.750001 0.750001 0.750001 Fe\n0.000000 0.000000 0.000000 Rh\n0.500002 0.500002 0.500002 Rh\n",
"nsites": 4,
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],
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"volume": 54.12678309271145,
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"formula_full": "Al1 Fe1 Rh2",
"formula_reduced": "AlFeRh2",
"formula_anonymous": "ABC2",
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}
]
}