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{
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"structure_string": "Li4 Cr2 P4 H3 O16\n1.0\n4.874545 0.032141 -0.018617\n1.862644 7.374032 -0.064656\n0.235198 -0.026731 8.180973\nLi Cr P H O\n4 2 4 3 16\ndirect\n0.118849 0.323469 0.348479 Li\n0.390777 0.150697 0.876761 Li\n0.600721 0.839471 0.119096 Li\n0.888180 0.681960 0.639138 Li\n0.007171 0.500955 0.993990 Cr\n0.495246 0.003175 0.496162 Cr\n0.630207 0.239535 0.155301 P\n0.875961 0.254001 0.670670 P\n0.116135 0.744037 0.326348 P\n0.377149 0.767721 0.838889 P\n0.965404 0.010901 0.008996 H\n0.444674 0.512211 0.431750 H\n0.526937 0.498664 0.660392 H\n0.656039 0.144917 0.694582 O\n0.852045 0.348344 0.179099 O\n0.707924 0.452043 0.597171 O\n0.630597 0.660667 0.938112 O\n0.485908 0.816264 0.669570 O\n0.757185 0.052527 0.061278 O\n0.354384 0.839295 0.306495 O\n0.995080 0.697203 0.166127 O\n0.513638 0.189936 0.320561 O\n0.388771 0.340304 0.047140 O\n0.238508 0.547922 0.413029 O\n0.175947 0.642036 0.806477 O\n0.005040 0.299880 0.828772 O\n0.101340 0.178036 0.538137 O\n0.243905 0.942270 0.937664 O\n0.885172 0.839653 0.449700 O\n",
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{
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"structure_string": "Nb6 Fe16 Si7\n1.0\n6.885525 -0.000000 3.975359\n2.295175 6.491735 3.975359\n-0.000000 0.000000 7.950719\nNb Fe Si\n6 16 7\ndirect\n0.795565 0.795565 0.204435 Nb\n0.204435 0.795565 0.795566 Nb\n0.204435 0.795565 0.204435 Nb\n0.795566 0.204435 0.795565 Nb\n0.204435 0.204435 0.795565 Nb\n0.795566 0.204435 0.204435 Nb\n0.173525 0.173525 0.479424 Fe\n0.826475 0.826474 0.826476 Fe\n0.826475 0.826474 0.520576 Fe\n0.380009 0.380008 0.380009 Fe\n0.619992 0.619991 0.140027 Fe\n0.140026 0.619991 0.619992 Fe\n0.619992 0.140026 0.619991 Fe\n0.859974 0.380008 0.380009 Fe\n0.380008 0.859973 0.380009 Fe\n0.173525 0.479424 0.173525 Fe\n0.479424 0.173525 0.173525 Fe\n0.619992 0.619991 0.619992 Fe\n0.520576 0.826474 0.826476 Fe\n0.380009 0.380008 0.859974 Fe\n0.173525 0.173525 0.173525 Fe\n0.826475 0.520575 0.826475 Fe\n0.500000 0.000000 0.500000 Si\n-0.000000 0.500000 0.000000 Si\n-0.000000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.000000 -0.000000 Si\n0.500000 0.500000 0.500000 Si\n",
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{
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"updated_at": "2022-09-04T14:36:09.390521Z",
"structure_string": "Sc6 Al16 Os7\n1.0\n-0.000000 6.207351 6.207351\n6.207351 0.000000 6.207351\n6.207351 6.207351 0.000000\nSc Al Os\n6 16 7\ndirect\n0.713935 0.286065 0.713935 Sc\n0.713935 0.286065 0.286065 Sc\n0.286065 0.713935 0.713935 Sc\n0.286065 0.286065 0.713935 Sc\n0.713935 0.713935 0.286065 Sc\n0.286065 0.713935 0.286065 Sc\n0.014751 0.661750 0.661750 Al\n0.661750 0.014751 0.661750 Al\n0.661750 0.661750 0.661750 Al\n0.985249 0.338250 0.338250 Al\n0.120760 0.637720 0.120760 Al\n0.338250 0.338250 0.338250 Al\n0.120760 0.120760 0.120760 Al\n0.120760 0.120760 0.637720 Al\n0.637720 0.120760 0.120760 Al\n0.879240 0.879240 0.879240 Al\n0.338250 0.338250 0.985249 Al\n0.661750 0.661750 0.014751 Al\n0.879240 0.362280 0.879240 Al\n0.879240 0.879240 0.362280 Al\n0.362280 0.879240 0.879240 Al\n0.338250 0.985249 0.338250 Al\n0.000000 0.000000 0.500000 Os\n0.000000 0.000000 0.000000 Os\n0.500000 0.000000 0.000000 Os\n0.000000 0.500000 0.000000 Os\n0.500000 0.000000 0.500000 Os\n0.500000 0.500000 0.000000 Os\n0.000000 0.500000 0.500000 Os\n",
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{
"id": "jvasp-97351",
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"updated_at": "2022-09-04T14:36:09.675855Z",
"structure_string": "Ni23 B6\n1.0\n6.373226 0.000000 3.679584\n2.124409 6.008735 3.679584\n-0.000000 -0.000000 7.359167\nNi B\n23 6\ndirect\n0.661531 -0.000000 -0.000001 Ni\n0.750001 0.749999 0.749999 Ni\n0.338470 -0.000000 -0.000000 Ni\n0.000000 0.000000 0.338470 Ni\n0.338470 0.661530 -0.000000 Ni\n0.618704 0.618702 0.618702 Ni\n0.381298 0.381297 0.856108 Ni\n0.381298 0.856108 0.381297 Ni\n0.856109 0.381297 0.381297 Ni\n0.618703 0.143892 0.618702 Ni\n0.143892 0.618702 0.618703 Ni\n0.618704 0.618702 0.143891 Ni\n0.381298 0.381297 0.381297 Ni\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Ni\n0.661531 0.000000 0.338469 Ni\n0.000000 0.661530 -0.000000 Ni\n0.661531 0.338469 -0.000001 Ni\n0.338470 0.000000 0.661530 Ni\n0.000000 0.338469 -0.000000 Ni\n0.000000 0.661530 0.338469 Ni\n0.000000 0.338469 0.661531 Ni\n0.000000 0.000000 0.661531 Ni\n0.725951 0.274049 0.274049 B\n0.725951 0.725950 0.274049 B\n0.274050 0.274049 0.725951 B\n0.725951 0.274049 0.725950 B\n0.274050 0.725950 0.274049 B\n0.274050 0.725950 0.725950 B\n",
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{
"id": "jvasp-97483",
"created_at": "2022-09-04T14:36:09.877334Z",
"updated_at": "2022-09-04T14:36:09.877357Z",
"structure_string": "Hf6 Si7 Ni16\n1.0\n6.979302 0.000000 4.029502\n2.326434 6.580149 4.029502\n0.000000 0.000000 8.059003\nHf Si Ni\n6 7 16\ndirect\n0.205345 0.794655 0.205345 Hf\n0.205345 0.794655 0.794654 Hf\n0.794654 0.794655 0.205345 Hf\n0.794654 0.205346 0.205345 Hf\n0.205345 0.205346 0.794654 Hf\n0.794654 0.205346 0.794654 Hf\n0.500000 0.500000 -0.000000 Si\n-0.000000 0.500000 0.500000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 -0.000000 0.500000 Si\n0.500000 -0.000000 -0.000000 Si\n0.500000 0.500000 0.500000 Si\n-0.000000 0.500000 0.000000 Si\n0.167596 0.167597 0.497210 Ni\n0.382063 0.853810 0.382063 Ni\n0.497210 0.167597 0.167596 Ni\n0.617936 0.617937 0.617936 Ni\n0.617936 0.617937 0.146190 Ni\n0.146190 0.617937 0.617936 Ni\n0.167596 0.497210 0.167597 Ni\n0.382063 0.382064 0.853809 Ni\n0.853809 0.382064 0.382063 Ni\n0.832403 0.832404 0.502790 Ni\n0.832403 0.832404 0.832403 Ni\n0.617936 0.146191 0.617936 Ni\n0.502789 0.832404 0.832403 Ni\n0.832403 0.502790 0.832403 Ni\n0.382063 0.382064 0.382063 Ni\n0.167596 0.167597 0.167597 Ni\n",
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{
"id": "jvasp-26047",
"created_at": "2022-09-04T14:37:07.389636Z",
"updated_at": "2022-09-04T14:37:07.389655Z",
"structure_string": "Co21 Re2 B6\n1.0\n6.392145 0.000000 3.690507\n2.130715 6.026573 3.690507\n0.000000 0.000000 7.381015\nCo Re B\n21 2 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.661551 -0.000000 0.000001 Co\n-0.000000 -0.000000 0.661552 Co\n0.661551 -0.000000 0.338449 Co\n-0.000000 0.661551 0.000001 Co\n0.661551 0.338449 0.000001 Co\n0.338448 -0.000000 0.661552 Co\n-0.000000 0.661551 0.338450 Co\n-0.000000 0.338449 0.661552 Co\n0.338448 0.661551 0.000001 Co\n-0.000000 0.338449 0.000000 Co\n0.338448 -0.000000 0.000000 Co\n0.381198 0.381198 0.381199 Co\n-0.000000 -0.000000 0.338449 Co\n0.143595 0.618801 0.618803 Co\n0.618801 0.143595 0.618803 Co\n0.618801 0.618801 0.143597 Co\n0.381198 0.856404 0.381200 Co\n0.381198 0.381198 0.856406 Co\n0.618801 0.618801 0.618803 Co\n0.856404 0.381198 0.381200 Co\n0.250000 0.250000 0.250001 Re\n0.749999 0.750000 0.750002 Re\n0.275837 0.724162 0.275839 B\n0.724162 0.275837 0.275838 B\n0.724162 0.724162 0.275839 B\n0.275837 0.275837 0.724163 B\n0.724162 0.275837 0.724164 B\n0.275837 0.724162 0.724164 B\n",
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{
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"structure_string": "Mn3 P6 Pd20\n1.0\n7.403708 -0.000000 4.274533\n2.467903 6.980283 4.274533\n0.000000 0.000000 8.549065\nMn P Pd\n3 6 20\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750000 0.750000 Mn\n0.266124 0.266123 0.733877 P\n0.266123 0.733876 0.733877 P\n0.266123 0.733876 0.266124 P\n0.733877 0.733876 0.266123 P\n0.733877 0.266123 0.266123 P\n0.733877 0.266123 0.733877 P\n-0.000000 0.657988 0.000000 Pd\n0.619512 0.619512 0.141464 Pd\n0.141464 0.619512 0.619512 Pd\n0.619512 0.141464 0.619512 Pd\n0.858536 0.380488 0.380488 Pd\n0.657989 0.000000 -0.000000 Pd\n0.000000 0.000000 0.657989 Pd\n0.657989 0.000000 0.342011 Pd\n0.657989 0.342011 -0.000000 Pd\n0.380488 0.380488 0.858536 Pd\n-0.000000 0.342011 0.000000 Pd\n-0.000000 0.657988 0.342012 Pd\n0.380488 0.380488 0.380488 Pd\n0.342011 0.657988 -0.000000 Pd\n0.000000 0.000000 0.342012 Pd\n0.342011 0.000000 -0.000000 Pd\n0.619512 0.619512 0.619512 Pd\n0.380488 0.858536 0.380488 Pd\n0.342011 0.000000 0.657989 Pd\n-0.000000 0.342011 0.657989 Pd\n",
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{
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{
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"structure_string": "K5 Pb24\n1.0\n10.186119 -0.000000 -3.601337\n-5.093059 8.821437 -3.601337\n-0.000000 0.000000 10.804010\nK Pb\n5 24\ndirect\n0.000000 0.000000 0.361451 K\n0.000000 0.361451 -0.000000 K\n0.361451 0.000000 -0.000000 K\n0.638549 0.638549 0.638548 K\n0.000000 0.000000 0.000000 K\n0.801336 0.610560 -0.000000 Pb\n0.000000 0.801336 0.610560 Pb\n0.809224 0.198664 0.198664 Pb\n0.680770 0.278165 0.680770 Pb\n0.721835 0.402605 0.402605 Pb\n0.402605 0.402605 0.721835 Pb\n0.597395 0.319230 -0.000000 Pb\n0.000000 0.319230 0.597395 Pb\n0.680771 0.680771 0.278165 Pb\n0.319230 0.597395 -0.000000 Pb\n0.597395 0.000000 0.319229 Pb\n0.000000 0.597395 0.319230 Pb\n0.610560 0.801336 -0.000000 Pb\n0.278165 0.680771 0.680770 Pb\n0.402605 0.721835 0.402605 Pb\n0.198664 0.198664 0.809224 Pb\n0.389440 0.190776 0.389440 Pb\n0.190776 0.389440 0.389440 Pb\n0.000000 0.610560 0.801336 Pb\n0.610560 0.000000 0.801336 Pb\n0.801336 0.000000 0.610560 Pb\n0.198664 0.809224 0.198664 Pb\n0.319230 0.000000 0.597395 Pb\n0.389440 0.389440 0.190776 Pb\n",
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"formula_reduced": "K5Pb24",
"formula_anonymous": "A5B24",
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"spacegroup": 217
},
{
"id": "jvasp-23640",
"created_at": "2022-09-04T14:37:39.118551Z",
"updated_at": "2022-09-04T14:37:39.118572Z",
"structure_string": "Nb3 Fe20 B6\n1.0\n6.456905 -0.000000 3.727896\n2.152302 6.087628 3.727896\n0.000000 -0.000000 7.455792\nNb Fe B\n3 20 6\ndirect\n0.000000 0.000000 0.000000 Nb\n0.750000 0.750000 0.750000 Nb\n0.250000 0.250000 0.250000 Nb\n-0.000000 0.653385 0.000000 Fe\n0.653385 0.346615 0.000000 Fe\n0.346616 0.000000 0.653385 Fe\n-0.000000 0.346615 0.000000 Fe\n-0.000000 0.653385 0.346616 Fe\n-0.000000 0.346615 0.653385 Fe\n0.346615 0.653385 0.000000 Fe\n0.000000 0.000000 0.346615 Fe\n0.346616 0.000000 0.000000 Fe\n0.615922 0.615922 0.615922 Fe\n0.384078 0.384078 0.847767 Fe\n0.384078 0.847767 0.384078 Fe\n0.615922 0.152233 0.615922 Fe\n0.152233 0.615922 0.615922 Fe\n0.615922 0.615922 0.152233 Fe\n0.384078 0.384078 0.384078 Fe\n0.000000 0.000000 0.653384 Fe\n0.653385 0.000000 0.346615 Fe\n0.653385 0.000000 0.000000 Fe\n0.847768 0.384078 0.384078 Fe\n0.268401 0.268401 0.731599 B\n0.731599 0.731599 0.268402 B\n0.731599 0.268401 0.731599 B\n0.268401 0.731599 0.268402 B\n0.268401 0.731599 0.731599 B\n0.731599 0.268401 0.268402 B\n",
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"elements": [
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],
"chemical_system": "B-Fe-Nb",
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{
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],
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"density_atomic": 0.05967280850855277,
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"volume_molar": 10.091934518444628,
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"formula_reduced": "Rb2U3(IO5)4",
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}
]
}