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{
"id": "oqmd-31772",
"created_at": "2022-09-04T14:49:03.396305Z",
"updated_at": "2022-09-04T14:49:03.396341Z",
"structure_string": "Mg149 Ru1\n1.0\n13.779458 -7.955578 0.000000\n0.000000 15.911155 0.000000\n0.000000 0.000000 15.536454\nMg Ru\n149 1\ndirect\n0.397524 0.000369 0.000000 Mg\n0.602844 0.000369 0.000000 Mg\n0.189773 0.001749 0.000000 Mg\n0.811977 0.001749 0.000000 Mg\n0.998250 0.188023 0.000000 Mg\n0.189773 0.188024 0.000000 Mg\n0.397901 0.198951 0.000000 Mg\n0.801050 0.198951 0.000000 Mg\n0.599758 0.199515 0.000000 Mg\n0.198321 0.396643 0.000000 Mg\n0.397524 0.397155 0.000000 Mg\n0.999631 0.397155 0.000000 Mg\n0.800484 0.400242 0.000000 Mg\n0.599758 0.400243 0.000000 Mg\n0.400249 0.599751 0.000000 Mg\n0.199501 0.599751 0.000000 Mg\n0.801050 0.602099 0.000000 Mg\n0.602844 0.602475 0.000000 Mg\n0.999631 0.602475 0.000000 Mg\n0.400249 0.800498 0.000000 Mg\n0.603358 0.801679 0.000000 Mg\n0.198321 0.801679 0.000000 Mg\n0.998250 0.810227 0.000000 Mg\n0.811977 0.810227 0.000000 Mg\n0.062947 0.125893 0.157109 Mg\n0.062947 0.937053 0.157109 Mg\n0.874107 0.937054 0.157109 Mg\n0.065980 0.330681 0.165411 Mg\n0.264701 0.330681 0.165411 Mg\n0.065980 0.735300 0.165411 Mg\n0.669320 0.735300 0.165411 Mg\n0.669320 0.934020 0.165411 Mg\n0.264701 0.934020 0.165411 Mg\n0.066640 0.533320 0.165961 Mg\n0.466680 0.533320 0.165961 Mg\n0.466680 0.933360 0.165961 Mg\n0.266338 0.532675 0.166326 Mg\n0.467325 0.733662 0.166326 Mg\n0.266338 0.733663 0.166326 Mg\n0.467100 0.133615 0.166714 Mg\n0.666515 0.133615 0.166714 Mg\n0.467100 0.333485 0.166714 Mg\n0.866385 0.333485 0.166714 Mg\n0.866385 0.532900 0.166714 Mg\n0.666515 0.532900 0.166714 Mg\n0.666667 0.333334 0.166822 Mg\n0.865575 0.134425 0.167308 Mg\n0.268850 0.134425 0.167308 Mg\n0.865575 0.731150 0.167308 Mg\n0.198469 0.198927 0.330927 Mg\n0.000458 0.198927 0.330927 Mg\n0.000458 0.801532 0.330927 Mg\n0.801074 0.801532 0.330927 Mg\n0.198469 0.999542 0.330927 Mg\n0.801074 0.999542 0.330927 Mg\n0.000000 0.000000 0.331612 Mg\n0.000124 0.399547 0.332751 Mg\n0.399423 0.399547 0.332751 Mg\n0.600452 0.600577 0.332751 Mg\n0.000124 0.600577 0.332751 Mg\n0.399423 0.999875 0.332751 Mg\n0.600452 0.999876 0.332751 Mg\n0.199956 0.399912 0.333018 Mg\n0.199956 0.800044 0.333018 Mg\n0.600088 0.800044 0.333018 Mg\n0.200052 0.600026 0.333431 Mg\n0.399974 0.600026 0.333431 Mg\n0.399974 0.799948 0.333431 Mg\n0.599952 0.199904 0.333520 Mg\n0.599952 0.400048 0.333520 Mg\n0.800096 0.400048 0.333520 Mg\n0.800005 0.199994 0.333642 Mg\n0.399989 0.199994 0.333642 Mg\n0.800005 0.600011 0.333642 Mg\n0.265963 0.132981 0.500000 Mg\n0.867019 0.132981 0.500000 Mg\n0.066491 0.132982 0.500000 Mg\n0.466737 0.133403 0.500000 Mg\n0.666667 0.133403 0.500000 Mg\n0.266389 0.332695 0.500000 Mg\n0.066306 0.332695 0.500000 Mg\n0.866596 0.333333 0.500000 Mg\n0.466737 0.333333 0.500000 Mg\n0.666667 0.333334 0.500000 Mg\n0.266518 0.533037 0.500000 Mg\n0.466767 0.533232 0.500000 Mg\n0.066465 0.533233 0.500000 Mg\n0.866596 0.533263 0.500000 Mg\n0.666667 0.533264 0.500000 Mg\n0.466963 0.733482 0.500000 Mg\n0.266518 0.733482 0.500000 Mg\n0.066306 0.733611 0.500000 Mg\n0.667305 0.733611 0.500000 Mg\n0.867019 0.734038 0.500000 Mg\n0.066491 0.933509 0.500000 Mg\n0.867018 0.933509 0.500000 Mg\n0.466767 0.933535 0.500000 Mg\n0.266389 0.933694 0.500000 Mg\n0.667305 0.933694 0.500000 Mg\n0.800005 0.199994 0.666357 Mg\n0.399989 0.199994 0.666357 Mg\n0.800005 0.600011 0.666357 Mg\n0.599952 0.199904 0.666480 Mg\n0.599952 0.400048 0.666480 Mg\n0.800096 0.400048 0.666480 Mg\n0.200052 0.600026 0.666569 Mg\n0.399974 0.600026 0.666569 Mg\n0.399974 0.799948 0.666569 Mg\n0.199956 0.399912 0.666982 Mg\n0.199956 0.800044 0.666982 Mg\n0.600088 0.800044 0.666982 Mg\n0.000124 0.399547 0.667249 Mg\n0.399423 0.399547 0.667249 Mg\n0.600452 0.600577 0.667249 Mg\n0.000124 0.600577 0.667249 Mg\n0.399423 0.999875 0.667249 Mg\n0.600452 0.999876 0.667249 Mg\n0.000000 0.000000 0.668387 Mg\n0.198469 0.198927 0.669073 Mg\n0.000458 0.198927 0.669073 Mg\n0.000458 0.801532 0.669073 Mg\n0.801074 0.801532 0.669073 Mg\n0.198469 0.999542 0.669073 Mg\n0.801074 0.999542 0.669073 Mg\n0.865575 0.134425 0.832693 Mg\n0.268850 0.134425 0.832693 Mg\n0.865575 0.731150 0.832693 Mg\n0.666667 0.333334 0.833179 Mg\n0.467100 0.133615 0.833286 Mg\n0.666515 0.133615 0.833286 Mg\n0.467100 0.333485 0.833286 Mg\n0.866385 0.333485 0.833286 Mg\n0.866385 0.532900 0.833286 Mg\n0.666515 0.532900 0.833286 Mg\n0.266338 0.532675 0.833674 Mg\n0.467325 0.733662 0.833674 Mg\n0.266338 0.733663 0.833674 Mg\n0.066640 0.533320 0.834040 Mg\n0.466680 0.533320 0.834040 Mg\n0.466680 0.933360 0.834040 Mg\n0.065980 0.330681 0.834589 Mg\n0.264701 0.330681 0.834589 Mg\n0.065980 0.735300 0.834589 Mg\n0.669320 0.735300 0.834589 Mg\n0.669320 0.934020 0.834589 Mg\n0.264701 0.934020 0.834589 Mg\n0.062947 0.125893 0.842891 Mg\n0.062947 0.937053 0.842891 Mg\n0.874107 0.937054 0.842891 Mg\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Ru"
],
"chemical_system": "Mg-Ru",
"density": 1.8146789791511688,
"density_atomic": 0.0440357617784133,
"volume": 3406.3223603305814,
"volume_molar": 13.675568485230803,
"formula_full": "Mg149 Ru1",
"formula_reduced": "Mg149Ru",
"formula_anonymous": "AB149",
"formation_energy": 0.0005769589611079,
"spacegroup": 187
},
{
"id": "oqmd-31776",
"created_at": "2022-09-04T14:49:03.239139Z",
"updated_at": "2022-09-04T14:49:03.239162Z",
"structure_string": "Mg149 Se1\n1.0\n13.787064 -7.959968 0.000000\n0.000000 15.919937 0.000000\n0.000000 0.000000 15.617647\nMg Se\n149 1\ndirect\n0.801014 0.001493 0.000000 Mg\n0.200479 0.001494 0.000000 Mg\n0.998506 0.198986 0.000000 Mg\n0.200479 0.198986 0.000000 Mg\n0.800191 0.199808 0.000000 Mg\n0.399617 0.199809 0.000000 Mg\n0.600146 0.200291 0.000000 Mg\n0.199107 0.398214 0.000000 Mg\n0.799709 0.399855 0.000000 Mg\n0.600146 0.399855 0.000000 Mg\n0.400411 0.400812 0.000000 Mg\n0.000401 0.400812 0.000000 Mg\n0.599188 0.599589 0.000000 Mg\n0.000401 0.599589 0.000000 Mg\n0.399916 0.600083 0.000000 Mg\n0.200167 0.600084 0.000000 Mg\n0.800191 0.600383 0.000000 Mg\n0.801014 0.799520 0.000000 Mg\n0.998506 0.799521 0.000000 Mg\n0.399916 0.799833 0.000000 Mg\n0.199107 0.800893 0.000000 Mg\n0.601786 0.800893 0.000000 Mg\n0.400411 0.999599 0.000000 Mg\n0.599188 0.999599 0.000000 Mg\n0.066066 0.332126 0.166128 Mg\n0.266061 0.332127 0.166128 Mg\n0.667873 0.733939 0.166128 Mg\n0.066066 0.733939 0.166128 Mg\n0.667873 0.933934 0.166128 Mg\n0.266061 0.933934 0.166128 Mg\n0.266324 0.532649 0.166130 Mg\n0.266324 0.733675 0.166130 Mg\n0.467351 0.733676 0.166130 Mg\n0.666667 0.333333 0.166179 Mg\n0.666746 0.133195 0.166224 Mg\n0.466449 0.133195 0.166224 Mg\n0.866805 0.333254 0.166224 Mg\n0.466449 0.333254 0.166224 Mg\n0.866805 0.533551 0.166224 Mg\n0.666746 0.533551 0.166224 Mg\n0.466621 0.533379 0.166540 Mg\n0.066758 0.533379 0.166540 Mg\n0.466621 0.933242 0.166540 Mg\n0.066380 0.132761 0.166687 Mg\n0.867239 0.933620 0.166687 Mg\n0.066380 0.933620 0.166687 Mg\n0.266353 0.133177 0.167121 Mg\n0.866823 0.133177 0.167121 Mg\n0.866823 0.733647 0.167121 Mg\n0.000000 0.000000 0.331465 Mg\n0.199790 0.399581 0.332735 Mg\n0.600419 0.800209 0.332735 Mg\n0.199790 0.800209 0.332735 Mg\n0.399771 0.199886 0.332986 Mg\n0.800115 0.199886 0.332986 Mg\n0.800115 0.600229 0.332986 Mg\n0.599996 0.199993 0.333023 Mg\n0.599996 0.400003 0.333023 Mg\n0.800006 0.400003 0.333023 Mg\n0.200029 0.600014 0.333099 Mg\n0.399986 0.600015 0.333099 Mg\n0.399986 0.799971 0.333099 Mg\n0.399869 0.399901 0.333109 Mg\n0.000000 0.399902 0.333109 Mg\n0.600099 0.600131 0.333109 Mg\n0.000000 0.600131 0.333109 Mg\n0.399869 0.000000 0.333109 Mg\n0.600099 0.000000 0.333109 Mg\n0.199858 0.199953 0.333648 Mg\n0.000000 0.199953 0.333648 Mg\n0.000000 0.800142 0.333648 Mg\n0.800047 0.800142 0.333648 Mg\n0.199858 0.000000 0.333648 Mg\n0.800047 0.000000 0.333648 Mg\n0.066506 0.133011 0.500000 Mg\n0.866646 0.133353 0.500000 Mg\n0.266707 0.133354 0.500000 Mg\n0.666607 0.133380 0.500000 Mg\n0.466773 0.133380 0.500000 Mg\n0.266540 0.333219 0.500000 Mg\n0.066679 0.333220 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866620 0.333393 0.500000 Mg\n0.466773 0.333393 0.500000 Mg\n0.866620 0.533227 0.500000 Mg\n0.666607 0.533227 0.500000 Mg\n0.266705 0.533410 0.500000 Mg\n0.066855 0.533428 0.500000 Mg\n0.466572 0.533428 0.500000 Mg\n0.866646 0.733293 0.500000 Mg\n0.466590 0.733295 0.500000 Mg\n0.266705 0.733295 0.500000 Mg\n0.066679 0.733459 0.500000 Mg\n0.666780 0.733459 0.500000 Mg\n0.466572 0.933144 0.500000 Mg\n0.266540 0.933320 0.500000 Mg\n0.666780 0.933321 0.500000 Mg\n0.066506 0.933494 0.500000 Mg\n0.866988 0.933494 0.500000 Mg\n0.199858 0.199953 0.666351 Mg\n0.000000 0.199953 0.666351 Mg\n0.000000 0.800142 0.666351 Mg\n0.800047 0.800142 0.666351 Mg\n0.199858 0.000000 0.666351 Mg\n0.800047 0.000000 0.666351 Mg\n0.399869 0.399901 0.666890 Mg\n0.000000 0.399902 0.666890 Mg\n0.600099 0.600131 0.666890 Mg\n0.000000 0.600131 0.666890 Mg\n0.399869 0.000000 0.666890 Mg\n0.600099 0.000000 0.666890 Mg\n0.200029 0.600014 0.666901 Mg\n0.399986 0.600015 0.666901 Mg\n0.399986 0.799971 0.666901 Mg\n0.599996 0.199993 0.666977 Mg\n0.599996 0.400003 0.666977 Mg\n0.800006 0.400003 0.666977 Mg\n0.399771 0.199886 0.667014 Mg\n0.800115 0.199886 0.667014 Mg\n0.800115 0.600229 0.667014 Mg\n0.199790 0.399581 0.667265 Mg\n0.600419 0.800209 0.667265 Mg\n0.199790 0.800209 0.667265 Mg\n0.000000 0.000000 0.668534 Mg\n0.266353 0.133177 0.832879 Mg\n0.866823 0.133177 0.832879 Mg\n0.866823 0.733647 0.832879 Mg\n0.066380 0.132761 0.833313 Mg\n0.867239 0.933620 0.833313 Mg\n0.066380 0.933620 0.833313 Mg\n0.466621 0.533379 0.833459 Mg\n0.066758 0.533379 0.833459 Mg\n0.466621 0.933242 0.833459 Mg\n0.666746 0.133195 0.833776 Mg\n0.466449 0.133195 0.833776 Mg\n0.866805 0.333254 0.833776 Mg\n0.466449 0.333254 0.833776 Mg\n0.866805 0.533551 0.833776 Mg\n0.666746 0.533551 0.833776 Mg\n0.666667 0.333333 0.833822 Mg\n0.266324 0.532649 0.833870 Mg\n0.266324 0.733675 0.833870 Mg\n0.467351 0.733676 0.833870 Mg\n0.066066 0.332126 0.833872 Mg\n0.266061 0.332127 0.833872 Mg\n0.667873 0.733939 0.833872 Mg\n0.066066 0.733939 0.833872 Mg\n0.667873 0.933934 0.833872 Mg\n0.266061 0.933934 0.833872 Mg\n0.000000 0.000000 0.000000 Se\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Se"
],
"chemical_system": "Mg-Se",
"density": 1.792543145929069,
"density_atomic": 0.043758509461350494,
"volume": 3427.904694342636,
"volume_molar": 13.762216387464086,
"formula_full": "Mg149 Se1",
"formula_reduced": "Mg149Se",
"formula_anonymous": "AB149",
"formation_energy": -0.0054033689722255,
"spacegroup": 187
},
{
"id": "oqmd-31787",
"created_at": "2022-09-04T14:49:02.662176Z",
"updated_at": "2022-09-04T14:49:02.662207Z",
"structure_string": "Mg149 Tl1\n1.0\n13.784234 -7.958334 0.000000\n0.000000 15.916669 0.000000\n0.000000 0.000000 15.648000\nMg Tl\n149 1\ndirect\n0.799075 0.000606 0.000000 Mg\n0.201531 0.000606 0.000000 Mg\n0.400205 0.200103 0.000000 Mg\n0.799897 0.200103 0.000000 Mg\n0.600082 0.200165 0.000000 Mg\n0.201531 0.200925 0.000000 Mg\n0.999393 0.200925 0.000000 Mg\n0.199739 0.399478 0.000000 Mg\n0.799836 0.399918 0.000000 Mg\n0.600082 0.399918 0.000000 Mg\n0.400354 0.400413 0.000000 Mg\n0.000000 0.400414 0.000000 Mg\n0.599586 0.599646 0.000000 Mg\n0.000000 0.599647 0.000000 Mg\n0.799897 0.599794 0.000000 Mg\n0.200034 0.600017 0.000000 Mg\n0.399983 0.600017 0.000000 Mg\n0.999393 0.798469 0.000000 Mg\n0.799075 0.798469 0.000000 Mg\n0.399983 0.799966 0.000000 Mg\n0.600522 0.800260 0.000000 Mg\n0.199739 0.800261 0.000000 Mg\n0.400354 0.000000 0.000000 Mg\n0.599586 0.000000 0.000000 Mg\n0.066488 0.333110 0.166635 Mg\n0.266622 0.333110 0.166635 Mg\n0.066488 0.733378 0.166635 Mg\n0.666890 0.733379 0.166635 Mg\n0.666890 0.933512 0.166635 Mg\n0.266622 0.933512 0.166635 Mg\n0.466760 0.133345 0.166656 Mg\n0.666585 0.133346 0.166656 Mg\n0.866655 0.333414 0.166656 Mg\n0.466760 0.333415 0.166656 Mg\n0.666585 0.533240 0.166656 Mg\n0.866655 0.533240 0.166656 Mg\n0.666667 0.333333 0.166700 Mg\n0.266621 0.533241 0.166740 Mg\n0.466759 0.733379 0.166740 Mg\n0.266621 0.733379 0.166740 Mg\n0.066786 0.533393 0.166763 Mg\n0.466607 0.533393 0.166763 Mg\n0.466607 0.933214 0.166763 Mg\n0.866455 0.133545 0.167149 Mg\n0.267090 0.133545 0.167149 Mg\n0.866455 0.732910 0.167149 Mg\n0.067030 0.134060 0.167997 Mg\n0.865940 0.932970 0.167997 Mg\n0.067030 0.932970 0.167997 Mg\n0.199915 0.399829 0.333230 Mg\n0.600170 0.800085 0.333230 Mg\n0.199915 0.800086 0.333230 Mg\n0.600023 0.200047 0.333314 Mg\n0.799953 0.399976 0.333314 Mg\n0.600023 0.399977 0.333314 Mg\n0.600058 0.000000 0.333317 Mg\n0.399991 0.000000 0.333317 Mg\n0.399991 0.399942 0.333317 Mg\n0.000000 0.399942 0.333317 Mg\n0.600058 0.600009 0.333317 Mg\n0.000000 0.600009 0.333317 Mg\n0.400125 0.200063 0.333346 Mg\n0.799937 0.200063 0.333346 Mg\n0.799937 0.599875 0.333346 Mg\n0.000000 0.000000 0.333390 Mg\n0.200029 0.600014 0.333462 Mg\n0.399985 0.600015 0.333462 Mg\n0.399985 0.799971 0.333462 Mg\n0.200095 0.000000 0.333738 Mg\n0.799974 0.000000 0.333738 Mg\n0.000000 0.200026 0.333738 Mg\n0.200095 0.200026 0.333738 Mg\n0.799974 0.799905 0.333738 Mg\n0.000000 0.799906 0.333738 Mg\n0.066618 0.133236 0.500000 Mg\n0.466754 0.133360 0.500000 Mg\n0.666607 0.133360 0.500000 Mg\n0.866635 0.133365 0.500000 Mg\n0.266731 0.133365 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266687 0.333348 0.500000 Mg\n0.066661 0.333349 0.500000 Mg\n0.866640 0.333393 0.500000 Mg\n0.466754 0.333394 0.500000 Mg\n0.666607 0.533246 0.500000 Mg\n0.866640 0.533247 0.500000 Mg\n0.066609 0.533304 0.500000 Mg\n0.466696 0.533304 0.500000 Mg\n0.266659 0.533318 0.500000 Mg\n0.866635 0.733270 0.500000 Mg\n0.666651 0.733312 0.500000 Mg\n0.066661 0.733312 0.500000 Mg\n0.466682 0.733341 0.500000 Mg\n0.266659 0.733341 0.500000 Mg\n0.266687 0.933339 0.500000 Mg\n0.666651 0.933339 0.500000 Mg\n0.866763 0.933381 0.500000 Mg\n0.066618 0.933382 0.500000 Mg\n0.466696 0.933391 0.500000 Mg\n0.200095 0.000000 0.666262 Mg\n0.799974 0.000000 0.666262 Mg\n0.000000 0.200026 0.666262 Mg\n0.200095 0.200026 0.666262 Mg\n0.799974 0.799905 0.666262 Mg\n0.000000 0.799906 0.666262 Mg\n0.200029 0.600014 0.666538 Mg\n0.399985 0.600015 0.666538 Mg\n0.399985 0.799971 0.666538 Mg\n0.000000 0.000000 0.666610 Mg\n0.400125 0.200063 0.666654 Mg\n0.799937 0.200063 0.666654 Mg\n0.799937 0.599875 0.666654 Mg\n0.600058 0.000000 0.666683 Mg\n0.399991 0.000000 0.666683 Mg\n0.399991 0.399942 0.666683 Mg\n0.000000 0.399942 0.666683 Mg\n0.600058 0.600009 0.666683 Mg\n0.000000 0.600009 0.666683 Mg\n0.600023 0.200047 0.666686 Mg\n0.799953 0.399976 0.666686 Mg\n0.600023 0.399977 0.666686 Mg\n0.199915 0.399829 0.666770 Mg\n0.600170 0.800085 0.666770 Mg\n0.199915 0.800086 0.666770 Mg\n0.067030 0.134060 0.832003 Mg\n0.865940 0.932970 0.832003 Mg\n0.067030 0.932970 0.832003 Mg\n0.866455 0.133545 0.832851 Mg\n0.267090 0.133545 0.832851 Mg\n0.866455 0.732910 0.832851 Mg\n0.066786 0.533393 0.833237 Mg\n0.466607 0.533393 0.833237 Mg\n0.466607 0.933214 0.833237 Mg\n0.266621 0.533241 0.833260 Mg\n0.466759 0.733379 0.833260 Mg\n0.266621 0.733379 0.833260 Mg\n0.666667 0.333333 0.833300 Mg\n0.466760 0.133345 0.833344 Mg\n0.666585 0.133346 0.833344 Mg\n0.866655 0.333414 0.833344 Mg\n0.466760 0.333415 0.833344 Mg\n0.666585 0.533240 0.833344 Mg\n0.866655 0.533240 0.833344 Mg\n0.066488 0.333110 0.833365 Mg\n0.266622 0.333110 0.833365 Mg\n0.066488 0.733378 0.833365 Mg\n0.666890 0.733379 0.833365 Mg\n0.666890 0.933512 0.833365 Mg\n0.266622 0.933512 0.833365 Mg\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Tl"
],
"chemical_system": "Mg-Tl",
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{
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{
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"structure_string": "Ba1 Mg149\n1.0\n13.845741 -7.993846 0.000000\n0.000000 15.987692 0.000000\n0.000000 0.000000 15.675166\nBa Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Ba\n0.600271 0.200542 0.000000 Mg\n0.798925 0.201074 0.000000 Mg\n0.402149 0.201074 0.000000 Mg\n0.208986 0.212514 0.000000 Mg\n0.003529 0.212515 0.000000 Mg\n0.799458 0.399729 0.000000 Mg\n0.600271 0.399729 0.000000 Mg\n0.000506 0.402753 0.000000 Mg\n0.402246 0.402753 0.000000 Mg\n0.202361 0.404722 0.000000 Mg\n0.597246 0.597753 0.000000 Mg\n0.000506 0.597753 0.000000 Mg\n0.798925 0.597851 0.000000 Mg\n0.399441 0.600560 0.000000 Mg\n0.201120 0.600560 0.000000 Mg\n0.787485 0.791014 0.000000 Mg\n0.003529 0.791014 0.000000 Mg\n0.202361 0.797639 0.000000 Mg\n0.595278 0.797639 0.000000 Mg\n0.399441 0.798881 0.000000 Mg\n0.787485 0.996471 0.000000 Mg\n0.208986 0.996471 0.000000 Mg\n0.597246 0.999493 0.000000 Mg\n0.402246 0.999494 0.000000 Mg\n0.868939 0.131060 0.164339 Mg\n0.262121 0.131061 0.164339 Mg\n0.868939 0.737879 0.164339 Mg\n0.666666 0.333333 0.166139 Mg\n0.667409 0.132739 0.166426 Mg\n0.465330 0.132739 0.166426 Mg\n0.465330 0.332591 0.166426 Mg\n0.867261 0.332591 0.166426 Mg\n0.667409 0.534670 0.166426 Mg\n0.867261 0.534670 0.166426 Mg\n0.267243 0.534486 0.167443 Mg\n0.267243 0.732757 0.167443 Mg\n0.465514 0.732757 0.167443 Mg\n0.066743 0.533372 0.167711 Mg\n0.466629 0.533372 0.167711 Mg\n0.466629 0.933257 0.167711 Mg\n0.268904 0.336944 0.168202 Mg\n0.068040 0.336944 0.168202 Mg\n0.663056 0.731096 0.168202 Mg\n0.068040 0.731096 0.168202 Mg\n0.268904 0.931960 0.168202 Mg\n0.663056 0.931960 0.168202 Mg\n0.070460 0.140919 0.175625 Mg\n0.859080 0.929540 0.175625 Mg\n0.070460 0.929540 0.175625 Mg\n0.800100 0.199900 0.332580 Mg\n0.399800 0.199900 0.332580 Mg\n0.800100 0.600200 0.332580 Mg\n0.600077 0.200154 0.332862 Mg\n0.600077 0.399923 0.332862 Mg\n0.799846 0.399923 0.332862 Mg\n0.399989 0.600011 0.333753 Mg\n0.200023 0.600012 0.333753 Mg\n0.399989 0.799978 0.333753 Mg\n0.599537 0.000233 0.333885 Mg\n0.400696 0.000233 0.333885 Mg\n0.400696 0.400462 0.333885 Mg\n0.999767 0.400462 0.333885 Mg\n0.599537 0.599304 0.333885 Mg\n0.999767 0.599304 0.333885 Mg\n0.200164 0.400329 0.333997 Mg\n0.200164 0.799835 0.333997 Mg\n0.599671 0.799836 0.333997 Mg\n0.000000 0.000000 0.334355 Mg\n0.798833 0.000553 0.335303 Mg\n0.201720 0.000553 0.335303 Mg\n0.201720 0.201166 0.335303 Mg\n0.999447 0.201167 0.335303 Mg\n0.999447 0.798280 0.335303 Mg\n0.798833 0.798280 0.335303 Mg\n0.066722 0.133443 0.500000 Mg\n0.267199 0.133600 0.500000 Mg\n0.866401 0.133600 0.500000 Mg\n0.667050 0.134123 0.500000 Mg\n0.467073 0.134123 0.500000 Mg\n0.865877 0.332950 0.500000 Mg\n0.467073 0.332950 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.066944 0.333927 0.500000 Mg\n0.266983 0.333927 0.500000 Mg\n0.667050 0.532927 0.500000 Mg\n0.865877 0.532927 0.500000 Mg\n0.466762 0.533237 0.500000 Mg\n0.066475 0.533238 0.500000 Mg\n0.266821 0.533643 0.500000 Mg\n0.866401 0.732801 0.500000 Mg\n0.666073 0.733017 0.500000 Mg\n0.066944 0.733017 0.500000 Mg\n0.466357 0.733179 0.500000 Mg\n0.266821 0.733179 0.500000 Mg\n0.266983 0.933056 0.500000 Mg\n0.666073 0.933056 0.500000 Mg\n0.866557 0.933279 0.500000 Mg\n0.066722 0.933279 0.500000 Mg\n0.466762 0.933525 0.500000 Mg\n0.798833 0.000553 0.664697 Mg\n0.201720 0.000553 0.664697 Mg\n0.201720 0.201166 0.664697 Mg\n0.999447 0.201167 0.664697 Mg\n0.999447 0.798280 0.664697 Mg\n0.798833 0.798280 0.664697 Mg\n0.000000 0.000000 0.665645 Mg\n0.200164 0.400329 0.666003 Mg\n0.200164 0.799835 0.666003 Mg\n0.599671 0.799836 0.666003 Mg\n0.599537 0.000233 0.666115 Mg\n0.400696 0.000233 0.666115 Mg\n0.400696 0.400462 0.666115 Mg\n0.999767 0.400462 0.666115 Mg\n0.599537 0.599304 0.666115 Mg\n0.999767 0.599304 0.666115 Mg\n0.399989 0.600011 0.666247 Mg\n0.200023 0.600012 0.666247 Mg\n0.399989 0.799978 0.666247 Mg\n0.600077 0.200154 0.667138 Mg\n0.600077 0.399923 0.667138 Mg\n0.799846 0.399923 0.667138 Mg\n0.800100 0.199900 0.667421 Mg\n0.399800 0.199900 0.667421 Mg\n0.800100 0.600200 0.667421 Mg\n0.070460 0.140919 0.824375 Mg\n0.859080 0.929540 0.824375 Mg\n0.070460 0.929540 0.824375 Mg\n0.268904 0.336944 0.831799 Mg\n0.068040 0.336944 0.831799 Mg\n0.663056 0.731096 0.831799 Mg\n0.068040 0.731096 0.831799 Mg\n0.268904 0.931960 0.831799 Mg\n0.663056 0.931960 0.831799 Mg\n0.066743 0.533372 0.832289 Mg\n0.466629 0.533372 0.832289 Mg\n0.466629 0.933257 0.832289 Mg\n0.267243 0.534486 0.832557 Mg\n0.267243 0.732757 0.832557 Mg\n0.465514 0.732757 0.832557 Mg\n0.667409 0.132739 0.833575 Mg\n0.465330 0.132739 0.833575 Mg\n0.465330 0.332591 0.833575 Mg\n0.867261 0.332591 0.833575 Mg\n0.667409 0.534670 0.833575 Mg\n0.867261 0.534670 0.833575 Mg\n0.666666 0.333333 0.833862 Mg\n0.868939 0.131060 0.835661 Mg\n0.262121 0.131061 0.835661 Mg\n0.868939 0.737879 0.835661 Mg\n",
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{
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{
"id": "oqmd-31714",
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"structure_string": "Mg149 Al1\n1.0\n13.767907 -7.948909 0.000000\n0.000000 15.897817 0.000000\n0.000000 0.000000 15.629088\nAl Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Al\n0.197588 0.000801 0.000000 Mg\n0.803213 0.000801 0.000000 Mg\n0.999199 0.196787 0.000000 Mg\n0.197588 0.196787 0.000000 Mg\n0.800338 0.199662 0.000000 Mg\n0.399324 0.199662 0.000000 Mg\n0.599931 0.199861 0.000000 Mg\n0.199268 0.398536 0.000000 Mg\n0.000000 0.399572 0.000000 Mg\n0.399496 0.399572 0.000000 Mg\n0.800139 0.400070 0.000000 Mg\n0.599931 0.400070 0.000000 Mg\n0.400089 0.599910 0.000000 Mg\n0.199821 0.599911 0.000000 Mg\n0.000000 0.600503 0.000000 Mg\n0.600428 0.600504 0.000000 Mg\n0.800338 0.600676 0.000000 Mg\n0.400089 0.800179 0.000000 Mg\n0.199268 0.800732 0.000000 Mg\n0.601464 0.800732 0.000000 Mg\n0.999199 0.802412 0.000000 Mg\n0.803213 0.802412 0.000000 Mg\n0.600428 0.000000 0.000000 Mg\n0.399496 0.000000 0.000000 Mg\n0.065681 0.131362 0.164447 Mg\n0.868639 0.934320 0.164447 Mg\n0.065681 0.934320 0.164447 Mg\n0.265900 0.332240 0.166241 Mg\n0.066341 0.332240 0.166241 Mg\n0.667759 0.734100 0.166241 Mg\n0.066341 0.734100 0.166241 Mg\n0.667759 0.933659 0.166241 Mg\n0.265900 0.933659 0.166241 Mg\n0.666666 0.333333 0.166490 Mg\n0.466657 0.533343 0.166525 Mg\n0.066686 0.533343 0.166525 Mg\n0.466657 0.933315 0.166525 Mg\n0.466640 0.133271 0.166527 Mg\n0.666631 0.133271 0.166527 Mg\n0.466640 0.333370 0.166527 Mg\n0.866729 0.333370 0.166527 Mg\n0.866729 0.533360 0.166527 Mg\n0.666631 0.533360 0.166527 Mg\n0.266450 0.532900 0.166540 Mg\n0.467100 0.733550 0.166540 Mg\n0.266450 0.733550 0.166540 Mg\n0.866429 0.133571 0.167138 Mg\n0.267142 0.133571 0.167138 Mg\n0.866429 0.732858 0.167138 Mg\n0.000000 0.000000 0.332669 Mg\n0.000169 0.199668 0.333000 Mg\n0.199500 0.199669 0.333000 Mg\n0.000169 0.800500 0.333000 Mg\n0.800332 0.800500 0.333000 Mg\n0.199500 0.999832 0.333000 Mg\n0.800332 0.999832 0.333000 Mg\n0.199880 0.399760 0.333098 Mg\n0.199880 0.800120 0.333098 Mg\n0.600241 0.800121 0.333098 Mg\n0.000000 0.399755 0.333137 Mg\n0.399745 0.399755 0.333137 Mg\n0.000000 0.600255 0.333137 Mg\n0.600245 0.600256 0.333137 Mg\n0.600245 0.000000 0.333137 Mg\n0.399745 0.000000 0.333137 Mg\n0.599981 0.199961 0.333181 Mg\n0.800039 0.400019 0.333181 Mg\n0.599981 0.400020 0.333181 Mg\n0.399835 0.199917 0.333318 Mg\n0.800082 0.199918 0.333318 Mg\n0.800082 0.600165 0.333318 Mg\n0.400019 0.599980 0.333321 Mg\n0.199961 0.599981 0.333321 Mg\n0.400019 0.800039 0.333321 Mg\n0.066558 0.133115 0.500000 Mg\n0.266483 0.133242 0.500000 Mg\n0.866758 0.133242 0.500000 Mg\n0.466691 0.133338 0.500000 Mg\n0.666647 0.133338 0.500000 Mg\n0.266529 0.333028 0.500000 Mg\n0.066499 0.333028 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.466691 0.333353 0.500000 Mg\n0.866662 0.333353 0.500000 Mg\n0.266616 0.533233 0.500000 Mg\n0.066569 0.533284 0.500000 Mg\n0.466716 0.533285 0.500000 Mg\n0.866662 0.533309 0.500000 Mg\n0.666647 0.533309 0.500000 Mg\n0.266616 0.733384 0.500000 Mg\n0.466767 0.733384 0.500000 Mg\n0.666972 0.733471 0.500000 Mg\n0.066499 0.733471 0.500000 Mg\n0.866758 0.733517 0.500000 Mg\n0.466716 0.933431 0.500000 Mg\n0.866885 0.933443 0.500000 Mg\n0.066558 0.933443 0.500000 Mg\n0.266529 0.933501 0.500000 Mg\n0.666972 0.933502 0.500000 Mg\n0.400019 0.599980 0.666679 Mg\n0.199961 0.599981 0.666679 Mg\n0.400019 0.800039 0.666679 Mg\n0.399835 0.199917 0.666682 Mg\n0.800082 0.199918 0.666682 Mg\n0.800082 0.600165 0.666682 Mg\n0.599981 0.199961 0.666819 Mg\n0.800039 0.400019 0.666819 Mg\n0.599981 0.400020 0.666819 Mg\n0.000000 0.399755 0.666863 Mg\n0.399745 0.399755 0.666863 Mg\n0.000000 0.600255 0.666863 Mg\n0.600245 0.600256 0.666863 Mg\n0.600245 0.000000 0.666863 Mg\n0.399745 0.000000 0.666863 Mg\n0.199880 0.399760 0.666902 Mg\n0.199880 0.800120 0.666902 Mg\n0.600241 0.800121 0.666902 Mg\n0.000169 0.199668 0.667001 Mg\n0.199500 0.199669 0.667001 Mg\n0.000169 0.800500 0.667001 Mg\n0.800332 0.800500 0.667001 Mg\n0.199500 0.999832 0.667001 Mg\n0.800332 0.999832 0.667001 Mg\n0.000000 0.000000 0.667331 Mg\n0.866429 0.133571 0.832862 Mg\n0.267142 0.133571 0.832862 Mg\n0.866429 0.732858 0.832862 Mg\n0.266450 0.532900 0.833459 Mg\n0.467100 0.733550 0.833459 Mg\n0.266450 0.733550 0.833459 Mg\n0.466640 0.133271 0.833473 Mg\n0.666631 0.133271 0.833473 Mg\n0.466640 0.333370 0.833473 Mg\n0.866729 0.333370 0.833473 Mg\n0.866729 0.533360 0.833473 Mg\n0.666631 0.533360 0.833473 Mg\n0.466657 0.533343 0.833474 Mg\n0.066686 0.533343 0.833474 Mg\n0.466657 0.933315 0.833474 Mg\n0.666666 0.333333 0.833511 Mg\n0.265900 0.332240 0.833759 Mg\n0.066341 0.332240 0.833759 Mg\n0.667759 0.734100 0.833759 Mg\n0.066341 0.734100 0.833759 Mg\n0.667759 0.933659 0.833759 Mg\n0.265900 0.933659 0.833759 Mg\n0.065681 0.131362 0.835553 Mg\n0.868639 0.934320 0.835553 Mg\n0.065681 0.934320 0.835553 Mg\n",
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"elements": [
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"density": 1.77098812794002,
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"volume": 3420.889560684112,
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{
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"structure_string": "Mg149 Bi1\n1.0\n13.794267 -7.964128 0.000000\n0.000000 15.928256 0.000000\n0.000000 0.000000 15.643860\nBi Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Bi\n0.797090 0.000969 0.000000 Mg\n0.203879 0.000969 0.000000 Mg\n0.799713 0.200286 0.000000 Mg\n0.400573 0.200286 0.000000 Mg\n0.600191 0.200381 0.000000 Mg\n0.203879 0.202910 0.000000 Mg\n0.999031 0.202910 0.000000 Mg\n0.199765 0.399529 0.000000 Mg\n0.799619 0.399810 0.000000 Mg\n0.600191 0.399810 0.000000 Mg\n0.000230 0.401324 0.000000 Mg\n0.401094 0.401324 0.000000 Mg\n0.000230 0.598906 0.000000 Mg\n0.598676 0.598906 0.000000 Mg\n0.799713 0.599427 0.000000 Mg\n0.399944 0.600056 0.000000 Mg\n0.200113 0.600057 0.000000 Mg\n0.797090 0.796121 0.000000 Mg\n0.999031 0.796121 0.000000 Mg\n0.399944 0.799887 0.000000 Mg\n0.199765 0.800235 0.000000 Mg\n0.600471 0.800236 0.000000 Mg\n0.598676 0.999770 0.000000 Mg\n0.401094 0.999770 0.000000 Mg\n0.466759 0.133323 0.166411 Mg\n0.666564 0.133323 0.166411 Mg\n0.466759 0.333436 0.166411 Mg\n0.866677 0.333436 0.166411 Mg\n0.666564 0.533241 0.166411 Mg\n0.866677 0.533241 0.166411 Mg\n0.666667 0.333333 0.166461 Mg\n0.266571 0.533142 0.166511 Mg\n0.266571 0.733429 0.166511 Mg\n0.466858 0.733429 0.166511 Mg\n0.066362 0.333123 0.166612 Mg\n0.266762 0.333123 0.166612 Mg\n0.666876 0.733238 0.166612 Mg\n0.066362 0.733239 0.166612 Mg\n0.666876 0.933638 0.166612 Mg\n0.266762 0.933638 0.166612 Mg\n0.466574 0.533426 0.166690 Mg\n0.066852 0.533426 0.166690 Mg\n0.466574 0.933148 0.166690 Mg\n0.267006 0.133503 0.167214 Mg\n0.866497 0.133503 0.167214 Mg\n0.866497 0.732994 0.167214 Mg\n0.067743 0.135487 0.169922 Mg\n0.864513 0.932257 0.169922 Mg\n0.067743 0.932257 0.169922 Mg\n0.199849 0.399698 0.333034 Mg\n0.199849 0.800151 0.333034 Mg\n0.600302 0.800151 0.333034 Mg\n0.799924 0.200076 0.333130 Mg\n0.400152 0.200076 0.333130 Mg\n0.799924 0.599847 0.333130 Mg\n0.600022 0.200043 0.333197 Mg\n0.799957 0.399978 0.333197 Mg\n0.600022 0.399978 0.333197 Mg\n0.400032 0.000000 0.333259 Mg\n0.600039 0.000000 0.333259 Mg\n0.000000 0.399961 0.333259 Mg\n0.400032 0.399961 0.333259 Mg\n0.000000 0.599968 0.333259 Mg\n0.600039 0.599968 0.333259 Mg\n0.399984 0.600015 0.333309 Mg\n0.200031 0.600016 0.333309 Mg\n0.399984 0.799969 0.333309 Mg\n0.000000 0.000000 0.333615 Mg\n0.799894 0.000247 0.334178 Mg\n0.200354 0.000247 0.334178 Mg\n0.999753 0.200106 0.334178 Mg\n0.200354 0.200106 0.334178 Mg\n0.799894 0.799647 0.334178 Mg\n0.999753 0.799647 0.334178 Mg\n0.466792 0.133304 0.500000 Mg\n0.666512 0.133304 0.500000 Mg\n0.066671 0.133343 0.500000 Mg\n0.266841 0.133421 0.500000 Mg\n0.866580 0.133421 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.066761 0.333412 0.500000 Mg\n0.266651 0.333412 0.500000 Mg\n0.866696 0.333488 0.500000 Mg\n0.466792 0.333488 0.500000 Mg\n0.866696 0.533208 0.500000 Mg\n0.666512 0.533208 0.500000 Mg\n0.466566 0.533434 0.500000 Mg\n0.066868 0.533434 0.500000 Mg\n0.266727 0.533454 0.500000 Mg\n0.866580 0.733159 0.500000 Mg\n0.266727 0.733273 0.500000 Mg\n0.466546 0.733273 0.500000 Mg\n0.066761 0.733349 0.500000 Mg\n0.666588 0.733349 0.500000 Mg\n0.466566 0.933132 0.500000 Mg\n0.266651 0.933239 0.500000 Mg\n0.666588 0.933239 0.500000 Mg\n0.066671 0.933329 0.500000 Mg\n0.866657 0.933329 0.500000 Mg\n0.799894 0.000247 0.665822 Mg\n0.200354 0.000247 0.665822 Mg\n0.999753 0.200106 0.665822 Mg\n0.200354 0.200106 0.665822 Mg\n0.799894 0.799647 0.665822 Mg\n0.999753 0.799647 0.665822 Mg\n0.000000 0.000000 0.666385 Mg\n0.399984 0.600015 0.666691 Mg\n0.200031 0.600016 0.666691 Mg\n0.399984 0.799969 0.666691 Mg\n0.400032 0.000000 0.666741 Mg\n0.600039 0.000000 0.666741 Mg\n0.000000 0.399961 0.666741 Mg\n0.400032 0.399961 0.666741 Mg\n0.000000 0.599968 0.666741 Mg\n0.600039 0.599968 0.666741 Mg\n0.600022 0.200043 0.666803 Mg\n0.799957 0.399978 0.666803 Mg\n0.600022 0.399978 0.666803 Mg\n0.799924 0.200076 0.666870 Mg\n0.400152 0.200076 0.666870 Mg\n0.799924 0.599847 0.666870 Mg\n0.199849 0.399698 0.666966 Mg\n0.199849 0.800151 0.666966 Mg\n0.600302 0.800151 0.666966 Mg\n0.067743 0.135487 0.830078 Mg\n0.864513 0.932257 0.830078 Mg\n0.067743 0.932257 0.830078 Mg\n0.267006 0.133503 0.832786 Mg\n0.866497 0.133503 0.832786 Mg\n0.866497 0.732994 0.832786 Mg\n0.466574 0.533426 0.833310 Mg\n0.066852 0.533426 0.833310 Mg\n0.466574 0.933148 0.833310 Mg\n0.066362 0.333123 0.833388 Mg\n0.266762 0.333123 0.833388 Mg\n0.666876 0.733238 0.833388 Mg\n0.066362 0.733239 0.833388 Mg\n0.666876 0.933638 0.833388 Mg\n0.266762 0.933638 0.833388 Mg\n0.266571 0.533142 0.833489 Mg\n0.266571 0.733429 0.833489 Mg\n0.466858 0.733429 0.833489 Mg\n0.666667 0.333333 0.833539 Mg\n0.466759 0.133323 0.833589 Mg\n0.666564 0.133323 0.833589 Mg\n0.466759 0.333436 0.833589 Mg\n0.866677 0.333436 0.833589 Mg\n0.666564 0.533241 0.833589 Mg\n0.866677 0.533241 0.833589 Mg\n",
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"elements": [
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"chemical_system": "Bi-Mg",
"density": 1.8504839830101447,
"density_atomic": 0.04363957208380937,
"volume": 3437.2472697928033,
"volume_molar": 13.799724590411973,
"formula_full": "Mg149 Bi1",
"formula_reduced": "Mg149Bi",
"formula_anonymous": "AB149",
"formation_energy": -0.001415866605559,
"spacegroup": 187
},
{
"id": "oqmd-31740",
"created_at": "2022-09-04T14:49:00.635453Z",
"updated_at": "2022-09-04T14:49:00.635464Z",
"structure_string": "Hf1 Mg149\n1.0\n13.796452 -7.965389 0.000000\n0.000000 15.930778 0.000000\n0.000000 0.000000 15.590136\nHf Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Hf\n0.601668 0.000135 0.000000 Mg\n0.398467 0.000135 0.000000 Mg\n0.196372 0.197719 0.000000 Mg\n0.001347 0.197719 0.000000 Mg\n0.599682 0.199365 0.000000 Mg\n0.799814 0.200186 0.000000 Mg\n0.400373 0.200187 0.000000 Mg\n0.398467 0.398332 0.000000 Mg\n0.999865 0.398332 0.000000 Mg\n0.599682 0.400317 0.000000 Mg\n0.800635 0.400317 0.000000 Mg\n0.200446 0.400891 0.000000 Mg\n0.799814 0.599627 0.000000 Mg\n0.400059 0.599940 0.000000 Mg\n0.199881 0.599941 0.000000 Mg\n0.999865 0.601533 0.000000 Mg\n0.601668 0.601533 0.000000 Mg\n0.599109 0.799555 0.000000 Mg\n0.200446 0.799555 0.000000 Mg\n0.400059 0.800119 0.000000 Mg\n0.802282 0.803628 0.000000 Mg\n0.001347 0.803628 0.000000 Mg\n0.802282 0.998653 0.000000 Mg\n0.196372 0.998654 0.000000 Mg\n0.065648 0.131296 0.164240 Mg\n0.868705 0.934352 0.164240 Mg\n0.065648 0.934352 0.164240 Mg\n0.265222 0.132611 0.165496 Mg\n0.867389 0.132611 0.165496 Mg\n0.867389 0.734778 0.165496 Mg\n0.666666 0.333333 0.166423 Mg\n0.465797 0.132929 0.166580 Mg\n0.667131 0.132929 0.166580 Mg\n0.465797 0.332869 0.166580 Mg\n0.867071 0.332869 0.166580 Mg\n0.667131 0.534202 0.166580 Mg\n0.867071 0.534203 0.166580 Mg\n0.066532 0.533266 0.166779 Mg\n0.466734 0.533266 0.166779 Mg\n0.466734 0.933469 0.166779 Mg\n0.266788 0.334249 0.166982 Mg\n0.067461 0.334249 0.166982 Mg\n0.665750 0.733211 0.166982 Mg\n0.067461 0.733212 0.166982 Mg\n0.665750 0.932539 0.166982 Mg\n0.266788 0.932539 0.166982 Mg\n0.266937 0.533874 0.167227 Mg\n0.266937 0.733063 0.167227 Mg\n0.466126 0.733063 0.167227 Mg\n0.199609 0.199825 0.332213 Mg\n0.000217 0.199826 0.332213 Mg\n0.000217 0.800391 0.332213 Mg\n0.800175 0.800392 0.332213 Mg\n0.199609 0.999783 0.332213 Mg\n0.800175 0.999783 0.332213 Mg\n0.600042 0.200084 0.333058 Mg\n0.600042 0.399958 0.333058 Mg\n0.799916 0.399958 0.333058 Mg\n0.800069 0.199931 0.333243 Mg\n0.399863 0.199931 0.333243 Mg\n0.800069 0.600138 0.333243 Mg\n0.600085 0.000124 0.333439 Mg\n0.400040 0.000124 0.333439 Mg\n0.999876 0.399915 0.333439 Mg\n0.400040 0.399915 0.333439 Mg\n0.600085 0.599961 0.333439 Mg\n0.999876 0.599961 0.333439 Mg\n0.399996 0.600003 0.333923 Mg\n0.200007 0.600004 0.333923 Mg\n0.399996 0.799993 0.333923 Mg\n0.200253 0.400506 0.333977 Mg\n0.200253 0.799747 0.333977 Mg\n0.599494 0.799747 0.333977 Mg\n0.000000 0.000000 0.334109 Mg\n0.866729 0.133271 0.500000 Mg\n0.266542 0.133271 0.500000 Mg\n0.066766 0.133532 0.500000 Mg\n0.467131 0.134211 0.500000 Mg\n0.667080 0.134211 0.500000 Mg\n0.865789 0.332919 0.500000 Mg\n0.467131 0.332920 0.500000 Mg\n0.266748 0.333222 0.500000 Mg\n0.066474 0.333222 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.667080 0.532869 0.500000 Mg\n0.865789 0.532869 0.500000 Mg\n0.066084 0.533042 0.500000 Mg\n0.466958 0.533042 0.500000 Mg\n0.266627 0.533255 0.500000 Mg\n0.066474 0.733252 0.500000 Mg\n0.666779 0.733252 0.500000 Mg\n0.466745 0.733373 0.500000 Mg\n0.266627 0.733373 0.500000 Mg\n0.866729 0.733458 0.500000 Mg\n0.066766 0.933234 0.500000 Mg\n0.866468 0.933234 0.500000 Mg\n0.266748 0.933526 0.500000 Mg\n0.666779 0.933526 0.500000 Mg\n0.466958 0.933915 0.500000 Mg\n0.000000 0.000000 0.665891 Mg\n0.200253 0.400506 0.666024 Mg\n0.200253 0.799747 0.666024 Mg\n0.599494 0.799747 0.666024 Mg\n0.399996 0.600003 0.666077 Mg\n0.200007 0.600004 0.666077 Mg\n0.399996 0.799993 0.666077 Mg\n0.600085 0.000124 0.666561 Mg\n0.400040 0.000124 0.666561 Mg\n0.999876 0.399915 0.666561 Mg\n0.400040 0.399915 0.666561 Mg\n0.600085 0.599961 0.666561 Mg\n0.999876 0.599961 0.666561 Mg\n0.800069 0.199931 0.666757 Mg\n0.399863 0.199931 0.666757 Mg\n0.800069 0.600138 0.666757 Mg\n0.600042 0.200084 0.666942 Mg\n0.600042 0.399958 0.666942 Mg\n0.799916 0.399958 0.666942 Mg\n0.199609 0.199825 0.667786 Mg\n0.000217 0.199826 0.667786 Mg\n0.000217 0.800391 0.667786 Mg\n0.800175 0.800392 0.667786 Mg\n0.199609 0.999783 0.667786 Mg\n0.800175 0.999783 0.667786 Mg\n0.266937 0.533874 0.832773 Mg\n0.266937 0.733063 0.832773 Mg\n0.466126 0.733063 0.832773 Mg\n0.266788 0.334249 0.833018 Mg\n0.067461 0.334249 0.833018 Mg\n0.665750 0.733211 0.833018 Mg\n0.067461 0.733212 0.833018 Mg\n0.665750 0.932539 0.833018 Mg\n0.266788 0.932539 0.833018 Mg\n0.066532 0.533266 0.833222 Mg\n0.466734 0.533266 0.833222 Mg\n0.466734 0.933469 0.833222 Mg\n0.465797 0.132929 0.833421 Mg\n0.667131 0.132929 0.833421 Mg\n0.465797 0.332869 0.833421 Mg\n0.867071 0.332869 0.833421 Mg\n0.667131 0.534202 0.833421 Mg\n0.867071 0.534203 0.833421 Mg\n0.666666 0.333333 0.833577 Mg\n0.265222 0.132611 0.834504 Mg\n0.867389 0.132611 0.834504 Mg\n0.867389 0.734778 0.834504 Mg\n0.065648 0.131296 0.835760 Mg\n0.868705 0.934352 0.835760 Mg\n0.065648 0.934352 0.835760 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Hf",
"Mg"
],
"chemical_system": "Hf-Mg",
"density": 1.8414967706403589,
"density_atomic": 0.0437760886661774,
"volume": 3426.5281474517406,
"volume_molar": 13.756689881370946,
"formula_full": "Hf1 Mg149",
"formula_reduced": "HfMg149",
"formula_anonymous": "AB149",
"formation_energy": 0.0045505939944411,
"spacegroup": 187
},
{
"id": "oqmd-31737",
"created_at": "2022-09-04T14:49:00.191655Z",
"updated_at": "2022-09-04T14:49:00.191681Z",
"structure_string": "Gd1 Mg149\n1.0\n13.819318 -7.978591 0.000000\n0.000000 15.957182 0.000000\n0.000000 0.000000 15.627845\nGd Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Gd\n0.599901 0.199801 0.000000 Mg\n0.799412 0.200588 0.000000 Mg\n0.401175 0.200588 0.000000 Mg\n0.201548 0.204586 0.000000 Mg\n0.003039 0.204587 0.000000 Mg\n0.399903 0.400063 0.000000 Mg\n0.000160 0.400063 0.000000 Mg\n0.599901 0.400100 0.000000 Mg\n0.800199 0.400100 0.000000 Mg\n0.201506 0.403012 0.000000 Mg\n0.799412 0.598825 0.000000 Mg\n0.000160 0.600096 0.000000 Mg\n0.599936 0.600096 0.000000 Mg\n0.200432 0.600216 0.000000 Mg\n0.399785 0.600216 0.000000 Mg\n0.795413 0.798452 0.000000 Mg\n0.003039 0.798452 0.000000 Mg\n0.596988 0.798494 0.000000 Mg\n0.201506 0.798494 0.000000 Mg\n0.399785 0.799569 0.000000 Mg\n0.795413 0.996962 0.000000 Mg\n0.201548 0.996962 0.000000 Mg\n0.399903 0.999840 0.000000 Mg\n0.599936 0.999840 0.000000 Mg\n0.263399 0.131699 0.164588 Mg\n0.868300 0.131700 0.164588 Mg\n0.868300 0.736601 0.164588 Mg\n0.666667 0.333333 0.166269 Mg\n0.667339 0.132799 0.166482 Mg\n0.465461 0.132800 0.166482 Mg\n0.465461 0.332661 0.166482 Mg\n0.867201 0.332661 0.166482 Mg\n0.867201 0.534539 0.166482 Mg\n0.667339 0.534540 0.166482 Mg\n0.066590 0.533295 0.167190 Mg\n0.466705 0.533295 0.167190 Mg\n0.466705 0.933410 0.167190 Mg\n0.267122 0.534245 0.167411 Mg\n0.465756 0.732878 0.167411 Mg\n0.267122 0.732878 0.167411 Mg\n0.267855 0.335728 0.167632 Mg\n0.067873 0.335729 0.167632 Mg\n0.664272 0.732144 0.167632 Mg\n0.067873 0.732144 0.167632 Mg\n0.267855 0.932127 0.167632 Mg\n0.664272 0.932127 0.167632 Mg\n0.067715 0.135431 0.169291 Mg\n0.864569 0.932284 0.169291 Mg\n0.067715 0.932284 0.169291 Mg\n0.800100 0.199900 0.332899 Mg\n0.399799 0.199900 0.332899 Mg\n0.800100 0.600201 0.332899 Mg\n0.600059 0.200119 0.332929 Mg\n0.600059 0.399940 0.332929 Mg\n0.799881 0.399941 0.332929 Mg\n0.200459 0.000000 0.333432 Mg\n0.799590 0.000000 0.333432 Mg\n0.200459 0.200410 0.333432 Mg\n0.000000 0.200410 0.333432 Mg\n0.799590 0.799540 0.333432 Mg\n0.000000 0.799541 0.333432 Mg\n0.599827 0.000199 0.333666 Mg\n0.400372 0.000200 0.333666 Mg\n0.400372 0.400173 0.333666 Mg\n0.999800 0.400173 0.333666 Mg\n0.999800 0.599628 0.333666 Mg\n0.599827 0.599628 0.333666 Mg\n0.200027 0.600014 0.333891 Mg\n0.399986 0.600014 0.333891 Mg\n0.399986 0.799973 0.333891 Mg\n0.200290 0.400580 0.334111 Mg\n0.599420 0.799710 0.334111 Mg\n0.200290 0.799710 0.334111 Mg\n0.000000 0.000000 0.334454 Mg\n0.266853 0.133426 0.500000 Mg\n0.866574 0.133426 0.500000 Mg\n0.066777 0.133553 0.500000 Mg\n0.467131 0.134217 0.500000 Mg\n0.667086 0.134217 0.500000 Mg\n0.467131 0.332914 0.500000 Mg\n0.865783 0.332914 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.066673 0.333511 0.500000 Mg\n0.266838 0.333511 0.500000 Mg\n0.865783 0.532869 0.500000 Mg\n0.667086 0.532869 0.500000 Mg\n0.066221 0.533110 0.500000 Mg\n0.466889 0.533111 0.500000 Mg\n0.266725 0.533450 0.500000 Mg\n0.866574 0.733148 0.500000 Mg\n0.066673 0.733162 0.500000 Mg\n0.666489 0.733162 0.500000 Mg\n0.466550 0.733275 0.500000 Mg\n0.266725 0.733275 0.500000 Mg\n0.866447 0.933223 0.500000 Mg\n0.066777 0.933223 0.500000 Mg\n0.666489 0.933327 0.500000 Mg\n0.266838 0.933327 0.500000 Mg\n0.466889 0.933779 0.500000 Mg\n0.000000 0.000000 0.665545 Mg\n0.200290 0.400580 0.665889 Mg\n0.599420 0.799710 0.665889 Mg\n0.200290 0.799710 0.665889 Mg\n0.200027 0.600014 0.666110 Mg\n0.399986 0.600014 0.666110 Mg\n0.399986 0.799973 0.666110 Mg\n0.599827 0.000199 0.666334 Mg\n0.400372 0.000200 0.666334 Mg\n0.400372 0.400173 0.666334 Mg\n0.999800 0.400173 0.666334 Mg\n0.999800 0.599628 0.666334 Mg\n0.599827 0.599628 0.666334 Mg\n0.200459 0.000000 0.666569 Mg\n0.799590 0.000000 0.666569 Mg\n0.200459 0.200410 0.666569 Mg\n0.000000 0.200410 0.666569 Mg\n0.799590 0.799540 0.666569 Mg\n0.000000 0.799541 0.666569 Mg\n0.600059 0.200119 0.667071 Mg\n0.600059 0.399940 0.667071 Mg\n0.799881 0.399941 0.667071 Mg\n0.800100 0.199900 0.667101 Mg\n0.399799 0.199900 0.667101 Mg\n0.800100 0.600201 0.667101 Mg\n0.067715 0.135431 0.830710 Mg\n0.864569 0.932284 0.830710 Mg\n0.067715 0.932284 0.830710 Mg\n0.267855 0.335728 0.832368 Mg\n0.067873 0.335729 0.832368 Mg\n0.664272 0.732144 0.832368 Mg\n0.067873 0.732144 0.832368 Mg\n0.267855 0.932127 0.832368 Mg\n0.664272 0.932127 0.832368 Mg\n0.267122 0.534245 0.832589 Mg\n0.465756 0.732878 0.832589 Mg\n0.267122 0.732878 0.832589 Mg\n0.066590 0.533295 0.832810 Mg\n0.466705 0.533295 0.832810 Mg\n0.466705 0.933410 0.832810 Mg\n0.667339 0.132799 0.833517 Mg\n0.465461 0.132800 0.833517 Mg\n0.465461 0.332661 0.833517 Mg\n0.867201 0.332661 0.833517 Mg\n0.867201 0.534539 0.833517 Mg\n0.667339 0.534540 0.833517 Mg\n0.666667 0.333333 0.833731 Mg\n0.263399 0.131699 0.835411 Mg\n0.868300 0.131700 0.835411 Mg\n0.868300 0.736601 0.835411 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Gd",
"Mg"
],
"chemical_system": "Gd-Mg",
"density": 1.8207446068484867,
"density_atomic": 0.043526059847017184,
"volume": 3446.21131632891,
"volume_molar": 13.835713090425054,
"formula_full": "Gd1 Mg149",
"formula_reduced": "GdMg149",
"formula_anonymous": "AB149",
"formation_energy": 0.0001119967777744,
"spacegroup": 187
},
{
"id": "oqmd-31763",
"created_at": "2022-09-04T14:49:00.749418Z",
"updated_at": "2022-09-04T14:49:00.749451Z",
"structure_string": "Mg149 Pb1\n1.0\n13.789522 -7.961387 0.000000\n0.000000 15.922776 0.000000\n0.000000 0.000000 15.645299\nMg Pb\n149 1\ndirect\n0.202838 0.000592 0.000000 Mg\n0.797754 0.000592 0.000000 Mg\n0.799769 0.200231 0.000000 Mg\n0.400462 0.200231 0.000000 Mg\n0.600129 0.200258 0.000000 Mg\n0.999408 0.202246 0.000000 Mg\n0.202838 0.202246 0.000000 Mg\n0.199864 0.399728 0.000000 Mg\n0.600129 0.399870 0.000000 Mg\n0.799742 0.399871 0.000000 Mg\n0.400732 0.400860 0.000000 Mg\n0.000128 0.400860 0.000000 Mg\n0.599140 0.599268 0.000000 Mg\n0.000128 0.599268 0.000000 Mg\n0.799769 0.599538 0.000000 Mg\n0.399989 0.600011 0.000000 Mg\n0.200022 0.600011 0.000000 Mg\n0.999408 0.797162 0.000000 Mg\n0.797754 0.797163 0.000000 Mg\n0.399989 0.799978 0.000000 Mg\n0.199864 0.800135 0.000000 Mg\n0.600271 0.800136 0.000000 Mg\n0.400732 0.999872 0.000000 Mg\n0.599140 0.999872 0.000000 Mg\n0.466787 0.133342 0.166547 Mg\n0.666555 0.133343 0.166547 Mg\n0.466787 0.333445 0.166547 Mg\n0.866657 0.333445 0.166547 Mg\n0.866657 0.533213 0.166547 Mg\n0.666555 0.533213 0.166547 Mg\n0.666666 0.333333 0.166601 Mg\n0.066515 0.333246 0.166710 Mg\n0.266732 0.333246 0.166710 Mg\n0.066515 0.733269 0.166710 Mg\n0.666754 0.733269 0.166710 Mg\n0.666754 0.933485 0.166710 Mg\n0.266732 0.933486 0.166710 Mg\n0.266639 0.533279 0.166764 Mg\n0.266639 0.733360 0.166764 Mg\n0.466720 0.733360 0.166764 Mg\n0.466591 0.533409 0.166768 Mg\n0.066819 0.533410 0.166768 Mg\n0.466591 0.933181 0.166768 Mg\n0.866463 0.133537 0.167193 Mg\n0.267074 0.133537 0.167193 Mg\n0.866463 0.732926 0.167193 Mg\n0.067475 0.134950 0.169138 Mg\n0.865050 0.932525 0.169138 Mg\n0.067475 0.932525 0.169138 Mg\n0.199913 0.399826 0.333214 Mg\n0.600175 0.800087 0.333214 Mg\n0.199913 0.800087 0.333214 Mg\n0.400152 0.200076 0.333221 Mg\n0.799924 0.200076 0.333221 Mg\n0.799924 0.599848 0.333221 Mg\n0.600043 0.200087 0.333253 Mg\n0.600043 0.399956 0.333253 Mg\n0.799913 0.399957 0.333253 Mg\n0.600086 0.000118 0.333354 Mg\n0.400032 0.000118 0.333354 Mg\n0.999882 0.399914 0.333354 Mg\n0.400032 0.399914 0.333354 Mg\n0.999882 0.599968 0.333354 Mg\n0.600086 0.599968 0.333354 Mg\n0.399981 0.600019 0.333476 Mg\n0.200038 0.600019 0.333476 Mg\n0.399981 0.799962 0.333476 Mg\n0.000000 0.000000 0.333742 Mg\n0.200246 0.000161 0.333955 Mg\n0.799915 0.000161 0.333955 Mg\n0.999840 0.200085 0.333955 Mg\n0.200246 0.200086 0.333955 Mg\n0.799915 0.799754 0.333955 Mg\n0.999840 0.799754 0.333955 Mg\n0.066646 0.133291 0.500000 Mg\n0.466824 0.133373 0.500000 Mg\n0.666549 0.133373 0.500000 Mg\n0.266782 0.133391 0.500000 Mg\n0.866609 0.133391 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.066690 0.333392 0.500000 Mg\n0.266701 0.333392 0.500000 Mg\n0.466824 0.333451 0.500000 Mg\n0.866627 0.333451 0.500000 Mg\n0.866627 0.533175 0.500000 Mg\n0.666549 0.533175 0.500000 Mg\n0.466646 0.533353 0.500000 Mg\n0.066707 0.533354 0.500000 Mg\n0.266710 0.533420 0.500000 Mg\n0.866609 0.733218 0.500000 Mg\n0.466580 0.733290 0.500000 Mg\n0.266710 0.733290 0.500000 Mg\n0.066690 0.733299 0.500000 Mg\n0.666608 0.733299 0.500000 Mg\n0.466646 0.933293 0.500000 Mg\n0.266701 0.933309 0.500000 Mg\n0.666608 0.933309 0.500000 Mg\n0.866710 0.933355 0.500000 Mg\n0.066646 0.933355 0.500000 Mg\n0.200246 0.000161 0.666045 Mg\n0.799915 0.000161 0.666045 Mg\n0.999840 0.200085 0.666045 Mg\n0.200246 0.200086 0.666045 Mg\n0.799915 0.799754 0.666045 Mg\n0.999840 0.799754 0.666045 Mg\n0.000000 0.000000 0.666258 Mg\n0.399981 0.600019 0.666524 Mg\n0.200038 0.600019 0.666524 Mg\n0.399981 0.799962 0.666524 Mg\n0.600086 0.000118 0.666646 Mg\n0.400032 0.000118 0.666646 Mg\n0.999882 0.399914 0.666646 Mg\n0.400032 0.399914 0.666646 Mg\n0.999882 0.599968 0.666646 Mg\n0.600086 0.599968 0.666646 Mg\n0.600043 0.200087 0.666747 Mg\n0.600043 0.399956 0.666747 Mg\n0.799913 0.399957 0.666747 Mg\n0.400152 0.200076 0.666779 Mg\n0.799924 0.200076 0.666779 Mg\n0.799924 0.599848 0.666779 Mg\n0.199913 0.399826 0.666786 Mg\n0.600175 0.800087 0.666786 Mg\n0.199913 0.800087 0.666786 Mg\n0.067475 0.134950 0.830862 Mg\n0.865050 0.932525 0.830862 Mg\n0.067475 0.932525 0.830862 Mg\n0.866463 0.133537 0.832807 Mg\n0.267074 0.133537 0.832807 Mg\n0.866463 0.732926 0.832807 Mg\n0.466591 0.533409 0.833232 Mg\n0.066819 0.533410 0.833232 Mg\n0.466591 0.933181 0.833232 Mg\n0.266639 0.533279 0.833235 Mg\n0.266639 0.733360 0.833235 Mg\n0.466720 0.733360 0.833235 Mg\n0.066515 0.333246 0.833290 Mg\n0.266732 0.333246 0.833290 Mg\n0.066515 0.733269 0.833290 Mg\n0.666754 0.733269 0.833290 Mg\n0.666754 0.933485 0.833290 Mg\n0.266732 0.933486 0.833290 Mg\n0.666666 0.333333 0.833399 Mg\n0.466787 0.133342 0.833453 Mg\n0.666555 0.133343 0.833453 Mg\n0.466787 0.333445 0.833453 Mg\n0.866657 0.333445 0.833453 Mg\n0.866657 0.533213 0.833453 Mg\n0.666555 0.533213 0.833453 Mg\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Pb"
],
"chemical_system": "Mg-Pb",
"density": 1.8507268767784386,
"density_atomic": 0.04366559617355431,
"volume": 3435.1987180893275,
"volume_molar": 13.791500145936993,
"formula_full": "Mg149 Pb1",
"formula_reduced": "Mg149Pb",
"formula_anonymous": "AB149",
"formation_energy": -0.0006104913722255,
"spacegroup": 187
}
]
}