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{
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"structure_string": "Bi4 O4 F4\n1.0\n0.000000 5.355093 -0.370464\n5.423168 0.000000 0.000000\n0.000000 -0.432893 -6.155721\nBi O F\n4 4 4\ndirect\n0.250464 0.513843 0.710078 Bi\n0.750464 0.986157 0.710078 Bi\n0.249536 0.013843 0.289921 Bi\n0.749536 0.486157 0.289921 Bi\n0.000065 0.250052 0.507066 O\n0.500064 0.249949 0.507066 O\n0.499936 0.750052 0.492933 O\n-0.000064 0.749949 0.492934 O\n0.249624 0.954668 0.857758 F\n0.749623 0.545332 0.857758 F\n0.250377 0.454668 0.142241 F\n0.750376 0.045332 0.142241 F\n",
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{
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"structure_string": "Na4 H4 C4 N8\n1.0\n3.450025 0.000000 0.000000\n0.000000 6.408541 0.000000\n0.000000 0.000000 10.478696\nNa H C N\n4 4 4 8\ndirect\n0.766923 0.500000 0.250000 Na\n0.233076 0.000000 0.750000 Na\n0.233076 0.500000 0.750000 Na\n0.766923 0.000000 0.250000 Na\n0.820180 0.250000 0.911148 H\n0.179819 0.750000 0.088852 H\n0.820180 0.750000 0.588852 H\n0.179819 0.250000 0.411148 H\n0.805659 0.250000 0.548270 C\n0.194339 0.750000 0.451730 C\n0.805659 0.750000 0.951730 C\n0.194339 0.250000 0.048270 C\n0.295963 0.250000 0.157715 N\n0.704035 0.750000 0.842286 N\n0.295963 0.750000 0.342285 N\n0.704035 0.250000 0.657715 N\n0.113170 0.250000 0.929550 N\n0.886829 0.750000 0.070450 N\n0.113170 0.750000 0.570451 N\n0.886829 0.250000 0.429550 N\n",
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"structure_string": "K4 C4 S4 N4\n1.0\n6.641258 0.000000 0.000000\n-0.000000 6.684884 0.000000\n0.000000 0.000000 7.385636\nK C S N\n4 4 4 4\ndirect\n0.750000 0.804761 0.500000 K\n0.250000 0.195238 0.000000 K\n0.250000 0.195238 0.500000 K\n0.750000 0.804761 0.000000 K\n0.712274 0.232408 0.250000 C\n0.787727 0.232408 0.750000 C\n0.287727 0.767591 0.750000 C\n0.212273 0.767591 0.250000 C\n0.890374 0.399428 0.250000 S\n0.609626 0.399428 0.750000 S\n0.390374 0.600572 0.250000 S\n0.109626 0.600572 0.750000 S\n0.082391 0.890221 0.250000 N\n0.417609 0.890221 0.750000 N\n0.582391 0.109779 0.250000 N\n0.917610 0.109779 0.750000 N\n",
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{
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"created_at": "2022-09-04T14:37:30.618911Z",
"updated_at": "2022-09-04T14:37:30.618931Z",
"structure_string": "Sm8 Si4 Te4 O16\n1.0\n6.273321 0.000000 0.000000\n0.000000 7.136894 0.000000\n0.000000 0.000000 11.174059\nSm Si Te O\n8 4 4 16\ndirect\n0.389131 0.750000 0.500000 Sm\n0.389131 0.750000 0.000000 Sm\n0.610868 0.250000 0.500000 Sm\n0.610868 0.250000 0.000000 Sm\n0.886786 0.964835 0.750000 Sm\n0.886786 0.535164 0.250000 Sm\n0.113214 0.464835 0.750000 Sm\n0.113214 0.035164 0.250000 Sm\n0.112544 0.250000 0.000000 Si\n0.887456 0.750000 0.000000 Si\n0.887456 0.750000 0.500000 Si\n0.112544 0.250000 0.500000 Si\n0.402612 0.082286 0.750000 Te\n0.402612 0.417713 0.250000 Te\n0.597388 0.582286 0.750000 Te\n0.597388 0.917713 0.250000 Te\n0.948353 0.266276 0.383402 O\n0.948353 0.233724 0.616598 O\n0.948353 0.233724 0.883402 O\n0.948353 0.266276 0.116598 O\n0.051647 0.766275 0.116598 O\n0.051647 0.766275 0.383402 O\n0.270339 0.074083 0.035422 O\n0.270339 0.425917 0.964578 O\n0.729660 0.925916 0.535422 O\n0.729660 0.925916 0.964578 O\n0.729660 0.574083 0.035422 O\n0.270339 0.425917 0.535422 O\n0.270339 0.074083 0.464578 O\n0.051647 0.733724 0.883402 O\n0.729660 0.574083 0.464578 O\n0.051647 0.733724 0.616598 O\n",
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{
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"created_at": "2022-09-04T14:37:31.656448Z",
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"structure_string": "Lu8 Al8\n1.0\n5.506175 0.000000 0.000000\n0.000000 5.749018 0.000000\n0.000000 0.000000 11.179928\nLu Al\n8 8\ndirect\n0.250000 0.394610 0.330047 Lu\n0.749999 0.605391 0.669953 Lu\n0.749999 0.394610 0.169953 Lu\n0.250000 0.605391 0.830047 Lu\n0.250000 0.158198 0.018045 Lu\n0.749999 0.841803 0.981955 Lu\n0.749999 0.158198 0.481955 Lu\n0.250000 0.841803 0.518045 Lu\n0.000000 0.930006 0.250000 Al\n0.500000 0.069994 0.750000 Al\n0.000000 0.069994 0.750000 Al\n0.500000 0.930006 0.250000 Al\n0.250000 0.655370 0.095506 Al\n0.749999 0.344631 0.904494 Al\n0.749999 0.655370 0.404494 Al\n0.250000 0.344631 0.595506 Al\n",
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"created_at": "2022-09-04T14:37:33.009801Z",
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"structure_string": "Pr8 Si4 Te4 O16\n1.0\n6.401977 0.000000 0.000000\n-0.000000 7.286612 0.000000\n0.000000 0.000000 11.329547\nPr Si Te O\n8 4 4 16\ndirect\n0.388774 0.750000 0.500000 Pr\n0.388774 0.750000 0.000000 Pr\n0.611227 0.250000 0.500000 Pr\n0.611227 0.250000 0.000000 Pr\n0.886548 0.538648 0.750000 Pr\n0.886548 0.961351 0.250000 Pr\n0.113452 0.038649 0.750000 Pr\n0.113452 0.461351 0.250000 Pr\n0.112797 0.250000 0.000000 Si\n0.887204 0.750000 0.000000 Si\n0.887204 0.750000 0.500000 Si\n0.112797 0.250000 0.500000 Si\n0.401152 0.426569 0.750000 Te\n0.401152 0.073431 0.250000 Te\n0.598848 0.926568 0.750000 Te\n0.598848 0.573431 0.250000 Te\n0.952051 0.230261 0.114832 O\n0.952051 0.269739 0.885168 O\n0.952051 0.269739 0.614832 O\n0.952051 0.230261 0.385168 O\n0.047949 0.730261 0.385168 O\n0.047949 0.730261 0.114832 O\n0.267411 0.422243 0.464194 O\n0.267411 0.077757 0.535806 O\n0.732589 0.577756 0.964194 O\n0.732589 0.577756 0.535806 O\n0.732589 0.922243 0.464194 O\n0.267411 0.077757 0.964194 O\n0.267411 0.422243 0.035806 O\n0.047949 0.769739 0.614832 O\n0.732589 0.922243 0.035806 O\n0.047949 0.769739 0.885168 O\n",
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"nelements": 3,
"elements": [
"Rb",
"Fe",
"F"
],
"chemical_system": "F-Fe-Rb",
"density": 4.25104740489081,
"density_atomic": 0.07068472263290371,
"volume": 339.5358870493468,
"volume_molar": 8.519720437010948,
"formula_full": "Rb4 Fe4 F16",
"formula_reduced": "RbFeF4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.120864038611111,
"spacegroup": 57
}
]
}