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{
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{
"id": "oqmd-31790",
"created_at": "2022-09-04T14:49:01.937944Z",
"updated_at": "2022-09-04T14:49:01.937969Z",
"structure_string": "Mg149 V1\n1.0\n13.789439 -7.961341 0.000000\n0.000000 15.922681 0.000000\n0.000000 0.000000 15.587030\nMg V\n149 1\ndirect\n0.601626 0.000211 0.000000 Mg\n0.398586 0.000212 0.000000 Mg\n0.805098 0.000281 0.000000 Mg\n0.195184 0.000282 0.000000 Mg\n0.195184 0.194902 0.000000 Mg\n0.999719 0.194903 0.000000 Mg\n0.599816 0.199632 0.000000 Mg\n0.800222 0.199778 0.000000 Mg\n0.399557 0.199778 0.000000 Mg\n0.398586 0.398375 0.000000 Mg\n0.999789 0.398375 0.000000 Mg\n0.199506 0.399012 0.000000 Mg\n0.599816 0.400183 0.000000 Mg\n0.800368 0.400184 0.000000 Mg\n0.400076 0.599924 0.000000 Mg\n0.199849 0.599924 0.000000 Mg\n0.800222 0.600444 0.000000 Mg\n0.601626 0.601414 0.000000 Mg\n0.999789 0.601415 0.000000 Mg\n0.400076 0.800152 0.000000 Mg\n0.600987 0.800494 0.000000 Mg\n0.199506 0.800494 0.000000 Mg\n0.805098 0.804816 0.000000 Mg\n0.999719 0.804816 0.000000 Mg\n0.064973 0.129946 0.162330 Mg\n0.064973 0.935027 0.162330 Mg\n0.870054 0.935027 0.162330 Mg\n0.266019 0.332633 0.166297 Mg\n0.066614 0.332633 0.166297 Mg\n0.667367 0.733981 0.166297 Mg\n0.066614 0.733982 0.166297 Mg\n0.266019 0.933386 0.166297 Mg\n0.667367 0.933386 0.166297 Mg\n0.066612 0.533306 0.166361 Mg\n0.466694 0.533306 0.166361 Mg\n0.466694 0.933388 0.166361 Mg\n0.267138 0.133569 0.166514 Mg\n0.866431 0.133569 0.166514 Mg\n0.866431 0.732862 0.166514 Mg\n0.266611 0.533221 0.166617 Mg\n0.466779 0.733389 0.166617 Mg\n0.266611 0.733390 0.166617 Mg\n0.666667 0.333333 0.166657 Mg\n0.466634 0.133392 0.166719 Mg\n0.666759 0.133392 0.166719 Mg\n0.466634 0.333242 0.166719 Mg\n0.866608 0.333242 0.166719 Mg\n0.866608 0.533366 0.166719 Mg\n0.666759 0.533366 0.166719 Mg\n0.199240 0.199465 0.332016 Mg\n0.000226 0.199466 0.332016 Mg\n0.000226 0.800760 0.332016 Mg\n0.800535 0.800760 0.332016 Mg\n0.800535 0.999775 0.332016 Mg\n0.199240 0.999775 0.332016 Mg\n0.000000 0.000000 0.332877 Mg\n0.000000 0.399802 0.333067 Mg\n0.399749 0.399802 0.333067 Mg\n0.000000 0.600252 0.333067 Mg\n0.600198 0.600252 0.333067 Mg\n0.600198 0.000000 0.333067 Mg\n0.399749 0.000000 0.333067 Mg\n0.200039 0.400078 0.333344 Mg\n0.599921 0.799961 0.333344 Mg\n0.200039 0.799961 0.333344 Mg\n0.599960 0.199920 0.333369 Mg\n0.800080 0.400040 0.333369 Mg\n0.599960 0.400040 0.333369 Mg\n0.200032 0.600016 0.333473 Mg\n0.399984 0.600016 0.333473 Mg\n0.399984 0.799968 0.333473 Mg\n0.800046 0.199953 0.333474 Mg\n0.399907 0.199954 0.333474 Mg\n0.800046 0.600093 0.333474 Mg\n0.266206 0.133103 0.500000 Mg\n0.866897 0.133103 0.500000 Mg\n0.066554 0.133108 0.500000 Mg\n0.466764 0.133559 0.500000 Mg\n0.666796 0.133560 0.500000 Mg\n0.066423 0.332900 0.500000 Mg\n0.266478 0.332901 0.500000 Mg\n0.466764 0.333204 0.500000 Mg\n0.866441 0.333205 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266561 0.533121 0.500000 Mg\n0.466810 0.533190 0.500000 Mg\n0.066381 0.533190 0.500000 Mg\n0.666796 0.533236 0.500000 Mg\n0.866441 0.533236 0.500000 Mg\n0.466878 0.733439 0.500000 Mg\n0.266561 0.733439 0.500000 Mg\n0.667100 0.733522 0.500000 Mg\n0.066423 0.733522 0.500000 Mg\n0.866897 0.733795 0.500000 Mg\n0.066554 0.933446 0.500000 Mg\n0.866892 0.933446 0.500000 Mg\n0.266478 0.933577 0.500000 Mg\n0.667100 0.933578 0.500000 Mg\n0.466810 0.933620 0.500000 Mg\n0.800046 0.199953 0.666526 Mg\n0.399907 0.199954 0.666526 Mg\n0.800046 0.600093 0.666526 Mg\n0.200032 0.600016 0.666527 Mg\n0.399984 0.600016 0.666527 Mg\n0.399984 0.799968 0.666527 Mg\n0.599960 0.199920 0.666631 Mg\n0.800080 0.400040 0.666631 Mg\n0.599960 0.400040 0.666631 Mg\n0.200039 0.400078 0.666656 Mg\n0.599921 0.799961 0.666656 Mg\n0.200039 0.799961 0.666656 Mg\n0.000000 0.399802 0.666933 Mg\n0.399749 0.399802 0.666933 Mg\n0.000000 0.600252 0.666933 Mg\n0.600198 0.600252 0.666933 Mg\n0.600198 0.000000 0.666933 Mg\n0.399749 0.000000 0.666933 Mg\n0.000000 0.000000 0.667123 Mg\n0.199240 0.199465 0.667984 Mg\n0.000226 0.199466 0.667984 Mg\n0.000226 0.800760 0.667984 Mg\n0.800535 0.800760 0.667984 Mg\n0.800535 0.999775 0.667984 Mg\n0.199240 0.999775 0.667984 Mg\n0.466634 0.133392 0.833281 Mg\n0.666759 0.133392 0.833281 Mg\n0.466634 0.333242 0.833281 Mg\n0.866608 0.333242 0.833281 Mg\n0.866608 0.533366 0.833281 Mg\n0.666759 0.533366 0.833281 Mg\n0.666667 0.333333 0.833343 Mg\n0.266611 0.533221 0.833383 Mg\n0.466779 0.733389 0.833383 Mg\n0.266611 0.733390 0.833383 Mg\n0.267138 0.133569 0.833486 Mg\n0.866431 0.133569 0.833486 Mg\n0.866431 0.732862 0.833486 Mg\n0.066612 0.533306 0.833639 Mg\n0.466694 0.533306 0.833639 Mg\n0.466694 0.933388 0.833639 Mg\n0.266019 0.332633 0.833703 Mg\n0.066614 0.332633 0.833703 Mg\n0.667367 0.733981 0.833703 Mg\n0.066614 0.733982 0.833703 Mg\n0.266019 0.933386 0.833703 Mg\n0.667367 0.933386 0.833703 Mg\n0.064973 0.129946 0.837670 Mg\n0.064973 0.935027 0.837670 Mg\n0.870054 0.935027 0.837670 Mg\n0.000000 0.000000 0.000000 V\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"V"
],
"chemical_system": "Mg-V",
"density": 1.781850716425658,
"density_atomic": 0.04382935659684952,
"volume": 3422.3637225553543,
"volume_molar": 13.739970712763952,
"formula_full": "Mg149 V1",
"formula_reduced": "Mg149V",
"formula_anonymous": "AB149",
"formation_energy": 0.0075220003611078,
"spacegroup": 187
},
{
"id": "oqmd-31792",
"created_at": "2022-09-04T14:49:02.124352Z",
"updated_at": "2022-09-04T14:49:02.124390Z",
"structure_string": "Y1 Mg149\n1.0\n13.816359 -7.976883 0.000000\n0.000000 15.953765 0.000000\n0.000000 0.000000 15.621689\nMg Y\n149 1\ndirect\n0.599939 0.199878 0.000000 Mg\n0.799524 0.200476 0.000000 Mg\n0.400952 0.200476 0.000000 Mg\n0.002928 0.204313 0.000000 Mg\n0.201385 0.204313 0.000000 Mg\n0.000117 0.399922 0.000000 Mg\n0.399806 0.399922 0.000000 Mg\n0.800122 0.400061 0.000000 Mg\n0.599939 0.400061 0.000000 Mg\n0.201494 0.402988 0.000000 Mg\n0.799524 0.599047 0.000000 Mg\n0.000117 0.600194 0.000000 Mg\n0.600078 0.600194 0.000000 Mg\n0.200430 0.600215 0.000000 Mg\n0.399785 0.600215 0.000000 Mg\n0.201494 0.798506 0.000000 Mg\n0.597012 0.798506 0.000000 Mg\n0.795687 0.798615 0.000000 Mg\n0.002928 0.798615 0.000000 Mg\n0.399785 0.799570 0.000000 Mg\n0.201385 0.997072 0.000000 Mg\n0.795687 0.997073 0.000000 Mg\n0.600078 0.999884 0.000000 Mg\n0.399806 0.999884 0.000000 Mg\n0.868185 0.131815 0.164733 Mg\n0.263630 0.131815 0.164733 Mg\n0.868185 0.736370 0.164733 Mg\n0.666667 0.333333 0.166336 Mg\n0.667311 0.132830 0.166520 Mg\n0.465519 0.132831 0.166520 Mg\n0.465519 0.332688 0.166520 Mg\n0.867170 0.332689 0.166520 Mg\n0.867170 0.534481 0.166520 Mg\n0.667311 0.534481 0.166520 Mg\n0.466702 0.533298 0.167239 Mg\n0.066596 0.533298 0.167239 Mg\n0.466702 0.933404 0.167239 Mg\n0.267148 0.534296 0.167461 Mg\n0.267148 0.732852 0.167461 Mg\n0.465704 0.732852 0.167461 Mg\n0.067864 0.335659 0.167650 Mg\n0.267795 0.335659 0.167650 Mg\n0.067864 0.732205 0.167650 Mg\n0.664341 0.732205 0.167650 Mg\n0.664341 0.932136 0.167650 Mg\n0.267795 0.932136 0.167650 Mg\n0.067597 0.135193 0.169045 Mg\n0.864807 0.932404 0.169045 Mg\n0.067597 0.932404 0.169045 Mg\n0.399910 0.199955 0.332910 Mg\n0.800045 0.199955 0.332910 Mg\n0.800045 0.600090 0.332910 Mg\n0.600080 0.200159 0.332953 Mg\n0.799840 0.399920 0.332953 Mg\n0.600080 0.399920 0.332953 Mg\n0.200441 0.000000 0.333408 Mg\n0.799564 0.000000 0.333408 Mg\n0.000000 0.200436 0.333408 Mg\n0.200441 0.200437 0.333408 Mg\n0.799564 0.799558 0.333408 Mg\n0.000000 0.799559 0.333408 Mg\n0.400446 0.000220 0.333740 Mg\n0.599775 0.000221 0.333740 Mg\n0.999779 0.400225 0.333740 Mg\n0.400446 0.400225 0.333740 Mg\n0.599775 0.599554 0.333740 Mg\n0.999779 0.599555 0.333740 Mg\n0.399977 0.600023 0.333878 Mg\n0.200046 0.600023 0.333878 Mg\n0.399977 0.799954 0.333878 Mg\n0.200321 0.400640 0.334148 Mg\n0.599360 0.799680 0.334148 Mg\n0.200321 0.799680 0.334148 Mg\n0.000000 0.000000 0.334497 Mg\n0.866498 0.133502 0.500000 Mg\n0.267004 0.133502 0.500000 Mg\n0.066806 0.133612 0.500000 Mg\n0.467119 0.134166 0.500000 Mg\n0.667046 0.134166 0.500000 Mg\n0.467119 0.332954 0.500000 Mg\n0.865834 0.332954 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.066747 0.333657 0.500000 Mg\n0.266910 0.333657 0.500000 Mg\n0.667046 0.532880 0.500000 Mg\n0.865834 0.532881 0.500000 Mg\n0.466836 0.533164 0.500000 Mg\n0.066328 0.533164 0.500000 Mg\n0.266765 0.533529 0.500000 Mg\n0.866498 0.732997 0.500000 Mg\n0.666343 0.733090 0.500000 Mg\n0.066747 0.733090 0.500000 Mg\n0.466470 0.733235 0.500000 Mg\n0.266765 0.733235 0.500000 Mg\n0.066806 0.933194 0.500000 Mg\n0.866388 0.933194 0.500000 Mg\n0.666343 0.933253 0.500000 Mg\n0.266910 0.933253 0.500000 Mg\n0.466836 0.933672 0.500000 Mg\n0.000000 0.000000 0.665503 Mg\n0.200321 0.400640 0.665852 Mg\n0.599360 0.799680 0.665852 Mg\n0.200321 0.799680 0.665852 Mg\n0.399977 0.600023 0.666121 Mg\n0.200046 0.600023 0.666121 Mg\n0.399977 0.799954 0.666121 Mg\n0.400446 0.000220 0.666260 Mg\n0.599775 0.000221 0.666260 Mg\n0.999779 0.400225 0.666260 Mg\n0.400446 0.400225 0.666260 Mg\n0.599775 0.599554 0.666260 Mg\n0.999779 0.599555 0.666260 Mg\n0.200441 0.000000 0.666592 Mg\n0.799564 0.000000 0.666592 Mg\n0.000000 0.200436 0.666592 Mg\n0.200441 0.200437 0.666592 Mg\n0.799564 0.799558 0.666592 Mg\n0.000000 0.799559 0.666592 Mg\n0.600080 0.200159 0.667046 Mg\n0.799840 0.399920 0.667046 Mg\n0.600080 0.399920 0.667046 Mg\n0.399910 0.199955 0.667090 Mg\n0.800045 0.199955 0.667090 Mg\n0.800045 0.600090 0.667090 Mg\n0.067597 0.135193 0.830955 Mg\n0.864807 0.932404 0.830955 Mg\n0.067597 0.932404 0.830955 Mg\n0.067864 0.335659 0.832350 Mg\n0.267795 0.335659 0.832350 Mg\n0.067864 0.732205 0.832350 Mg\n0.664341 0.732205 0.832350 Mg\n0.664341 0.932136 0.832350 Mg\n0.267795 0.932136 0.832350 Mg\n0.267148 0.534296 0.832539 Mg\n0.267148 0.732852 0.832539 Mg\n0.465704 0.732852 0.832539 Mg\n0.466702 0.533298 0.832761 Mg\n0.066596 0.533298 0.832761 Mg\n0.466702 0.933404 0.832761 Mg\n0.667311 0.132830 0.833480 Mg\n0.465519 0.132831 0.833480 Mg\n0.465519 0.332688 0.833480 Mg\n0.867170 0.332689 0.833480 Mg\n0.867170 0.534481 0.833480 Mg\n0.667311 0.534481 0.833480 Mg\n0.666667 0.333333 0.833664 Mg\n0.868185 0.131815 0.835266 Mg\n0.263630 0.131815 0.835266 Mg\n0.868185 0.736370 0.835266 Mg\n0.000000 0.000000 0.000000 Y\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Y"
],
"chemical_system": "Mg-Y",
"density": 1.7892840412023687,
"density_atomic": 0.043561865690407785,
"volume": 3443.3786896558386,
"volume_molar": 13.824340772727878,
"formula_full": "Y1 Mg149",
"formula_reduced": "YMg149",
"formula_anonymous": "AB149",
"formation_energy": -0.0003185943388922,
"spacegroup": 187
},
{
"id": "oqmd-31739",
"created_at": "2022-09-04T14:49:02.469148Z",
"updated_at": "2022-09-04T14:49:02.469180Z",
"structure_string": "Mg149 H1\n1.0\n13.772230 -7.951404 0.000000\n0.000000 15.902809 0.000000\n0.000000 0.000000 15.597132\nH Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 H\n0.804084 0.000561 0.000000 Mg\n0.196477 0.000561 0.000000 Mg\n0.196477 0.195915 0.000000 Mg\n0.999439 0.195916 0.000000 Mg\n0.399102 0.199551 0.000000 Mg\n0.800449 0.199551 0.000000 Mg\n0.599967 0.199934 0.000000 Mg\n0.199243 0.398486 0.000000 Mg\n0.000252 0.399588 0.000000 Mg\n0.399336 0.399589 0.000000 Mg\n0.800066 0.400033 0.000000 Mg\n0.599967 0.400033 0.000000 Mg\n0.200051 0.600025 0.000000 Mg\n0.399974 0.600025 0.000000 Mg\n0.000252 0.600663 0.000000 Mg\n0.600411 0.600664 0.000000 Mg\n0.800449 0.600899 0.000000 Mg\n0.399974 0.799949 0.000000 Mg\n0.601515 0.800757 0.000000 Mg\n0.199243 0.800757 0.000000 Mg\n0.804084 0.803523 0.000000 Mg\n0.999439 0.803524 0.000000 Mg\n0.600411 0.999747 0.000000 Mg\n0.399336 0.999747 0.000000 Mg\n0.065231 0.130461 0.162947 Mg\n0.065231 0.934769 0.162947 Mg\n0.869539 0.934769 0.162947 Mg\n0.265918 0.332408 0.166221 Mg\n0.066489 0.332408 0.166221 Mg\n0.066489 0.734081 0.166221 Mg\n0.667592 0.734081 0.166221 Mg\n0.667592 0.933511 0.166221 Mg\n0.265918 0.933511 0.166221 Mg\n0.666667 0.333333 0.166388 Mg\n0.666893 0.133081 0.166428 Mg\n0.466188 0.133082 0.166428 Mg\n0.866918 0.333106 0.166428 Mg\n0.466188 0.333107 0.166428 Mg\n0.866918 0.533812 0.166428 Mg\n0.666893 0.533812 0.166428 Mg\n0.867144 0.132856 0.166443 Mg\n0.265712 0.132856 0.166443 Mg\n0.867144 0.734288 0.166443 Mg\n0.266488 0.532975 0.166565 Mg\n0.467025 0.733512 0.166565 Mg\n0.266488 0.733513 0.166565 Mg\n0.066660 0.533330 0.166703 Mg\n0.466670 0.533330 0.166703 Mg\n0.466670 0.933339 0.166703 Mg\n0.000000 0.000000 0.330854 Mg\n0.000390 0.199887 0.332903 Mg\n0.199497 0.199887 0.332903 Mg\n0.800114 0.800503 0.332903 Mg\n0.000390 0.800503 0.332903 Mg\n0.199497 0.999610 0.332903 Mg\n0.800114 0.999611 0.332903 Mg\n0.599981 0.199961 0.333039 Mg\n0.800039 0.400019 0.333039 Mg\n0.599981 0.400020 0.333039 Mg\n0.800172 0.199828 0.333109 Mg\n0.399656 0.199828 0.333109 Mg\n0.800172 0.600344 0.333109 Mg\n0.000000 0.399839 0.333185 Mg\n0.399831 0.399840 0.333185 Mg\n0.000000 0.600169 0.333185 Mg\n0.600161 0.600169 0.333185 Mg\n0.399831 0.000000 0.333185 Mg\n0.600161 0.000000 0.333185 Mg\n0.199962 0.399923 0.333193 Mg\n0.600077 0.800038 0.333193 Mg\n0.199962 0.800039 0.333193 Mg\n0.200051 0.600025 0.333458 Mg\n0.399974 0.600025 0.333458 Mg\n0.399974 0.799949 0.333458 Mg\n0.066413 0.132826 0.500000 Mg\n0.266676 0.133338 0.500000 Mg\n0.866662 0.133338 0.500000 Mg\n0.666740 0.133728 0.500000 Mg\n0.466988 0.133728 0.500000 Mg\n0.066495 0.333167 0.500000 Mg\n0.266671 0.333167 0.500000 Mg\n0.866271 0.333259 0.500000 Mg\n0.466988 0.333259 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.666740 0.533012 0.500000 Mg\n0.866271 0.533012 0.500000 Mg\n0.066396 0.533198 0.500000 Mg\n0.466802 0.533198 0.500000 Mg\n0.266669 0.533338 0.500000 Mg\n0.866662 0.733324 0.500000 Mg\n0.066495 0.733328 0.500000 Mg\n0.666832 0.733329 0.500000 Mg\n0.466662 0.733331 0.500000 Mg\n0.266669 0.733331 0.500000 Mg\n0.666832 0.933504 0.500000 Mg\n0.266671 0.933504 0.500000 Mg\n0.867174 0.933587 0.500000 Mg\n0.066413 0.933587 0.500000 Mg\n0.466802 0.933604 0.500000 Mg\n0.200051 0.600025 0.666542 Mg\n0.399974 0.600025 0.666542 Mg\n0.399974 0.799949 0.666542 Mg\n0.199962 0.399923 0.666808 Mg\n0.600077 0.800038 0.666808 Mg\n0.199962 0.800039 0.666808 Mg\n0.000000 0.399839 0.666815 Mg\n0.399831 0.399840 0.666815 Mg\n0.000000 0.600169 0.666815 Mg\n0.600161 0.600169 0.666815 Mg\n0.399831 0.000000 0.666815 Mg\n0.600161 0.000000 0.666815 Mg\n0.800172 0.199828 0.666891 Mg\n0.399656 0.199828 0.666891 Mg\n0.800172 0.600344 0.666891 Mg\n0.599981 0.199961 0.666960 Mg\n0.800039 0.400019 0.666960 Mg\n0.599981 0.400020 0.666960 Mg\n0.000390 0.199887 0.667097 Mg\n0.199497 0.199887 0.667097 Mg\n0.800114 0.800503 0.667097 Mg\n0.000390 0.800503 0.667097 Mg\n0.199497 0.999610 0.667097 Mg\n0.800114 0.999611 0.667097 Mg\n0.000000 0.000000 0.669146 Mg\n0.066660 0.533330 0.833297 Mg\n0.466670 0.533330 0.833297 Mg\n0.466670 0.933339 0.833297 Mg\n0.266488 0.532975 0.833435 Mg\n0.467025 0.733512 0.833435 Mg\n0.266488 0.733513 0.833435 Mg\n0.867144 0.132856 0.833557 Mg\n0.265712 0.132856 0.833557 Mg\n0.867144 0.734288 0.833557 Mg\n0.666893 0.133081 0.833572 Mg\n0.466188 0.133082 0.833572 Mg\n0.866918 0.333106 0.833572 Mg\n0.466188 0.333107 0.833572 Mg\n0.866918 0.533812 0.833572 Mg\n0.666893 0.533812 0.833572 Mg\n0.666667 0.333333 0.833612 Mg\n0.265918 0.332408 0.833779 Mg\n0.066489 0.332408 0.833779 Mg\n0.066489 0.734081 0.833779 Mg\n0.667592 0.734081 0.833779 Mg\n0.667592 0.933511 0.833779 Mg\n0.265918 0.933511 0.833779 Mg\n0.065231 0.130461 0.837053 Mg\n0.065231 0.934769 0.837053 Mg\n0.869539 0.934769 0.837053 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"H",
"Mg"
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"chemical_system": "H-Mg",
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{
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"elements": [
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{
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"structure_string": "Pm1 Mg149\n1.0\n13.824813 -7.981764 0.000000\n0.000000 15.963527 0.000000\n0.000000 0.000000 15.625452\nMg Pm\n149 1\ndirect\n0.599968 0.199935 0.000000 Mg\n0.401252 0.200626 0.000000 Mg\n0.799374 0.200626 0.000000 Mg\n0.003330 0.205607 0.000000 Mg\n0.202277 0.205607 0.000000 Mg\n0.599968 0.400033 0.000000 Mg\n0.800065 0.400033 0.000000 Mg\n0.000171 0.400219 0.000000 Mg\n0.400048 0.400220 0.000000 Mg\n0.201697 0.403395 0.000000 Mg\n0.799374 0.598748 0.000000 Mg\n0.000171 0.599952 0.000000 Mg\n0.599781 0.599953 0.000000 Mg\n0.200537 0.600268 0.000000 Mg\n0.399732 0.600268 0.000000 Mg\n0.794393 0.797723 0.000000 Mg\n0.003330 0.797723 0.000000 Mg\n0.596606 0.798303 0.000000 Mg\n0.201697 0.798303 0.000000 Mg\n0.399732 0.799464 0.000000 Mg\n0.794393 0.996670 0.000000 Mg\n0.202277 0.996670 0.000000 Mg\n0.400048 0.999829 0.000000 Mg\n0.599781 0.999829 0.000000 Mg\n0.262999 0.131499 0.164418 Mg\n0.868501 0.131500 0.164418 Mg\n0.868501 0.737001 0.164418 Mg\n0.666667 0.333333 0.166303 Mg\n0.465360 0.132758 0.166491 Mg\n0.667398 0.132758 0.166491 Mg\n0.465360 0.332602 0.166491 Mg\n0.867242 0.332602 0.166491 Mg\n0.867242 0.534640 0.166491 Mg\n0.667398 0.534640 0.166491 Mg\n0.066608 0.533304 0.167318 Mg\n0.466696 0.533304 0.167318 Mg\n0.466696 0.933393 0.167318 Mg\n0.267191 0.534382 0.167479 Mg\n0.465617 0.732808 0.167479 Mg\n0.267191 0.732808 0.167479 Mg\n0.067983 0.336023 0.167768 Mg\n0.268041 0.336023 0.167768 Mg\n0.663977 0.731960 0.167768 Mg\n0.067983 0.731960 0.167768 Mg\n0.268041 0.932017 0.167768 Mg\n0.663977 0.932018 0.167768 Mg\n0.068042 0.136085 0.170035 Mg\n0.068042 0.931957 0.170035 Mg\n0.863915 0.931958 0.170035 Mg\n0.399862 0.199931 0.332844 Mg\n0.800069 0.199931 0.332844 Mg\n0.800069 0.600137 0.332844 Mg\n0.600084 0.200168 0.332927 Mg\n0.799833 0.399916 0.332927 Mg\n0.600084 0.399917 0.332927 Mg\n0.799449 0.000000 0.333601 Mg\n0.200609 0.000000 0.333601 Mg\n0.200609 0.200551 0.333601 Mg\n0.000000 0.200551 0.333601 Mg\n0.799449 0.799391 0.333601 Mg\n0.000000 0.799391 0.333601 Mg\n0.400478 0.000214 0.333754 Mg\n0.599737 0.000215 0.333754 Mg\n0.999786 0.400263 0.333754 Mg\n0.400478 0.400264 0.333754 Mg\n0.599737 0.599522 0.333754 Mg\n0.999786 0.599522 0.333754 Mg\n0.399962 0.600038 0.333899 Mg\n0.200076 0.600038 0.333899 Mg\n0.399962 0.799924 0.333899 Mg\n0.200320 0.400641 0.334164 Mg\n0.599359 0.799679 0.334164 Mg\n0.200320 0.799680 0.334164 Mg\n0.000000 0.000000 0.334459 Mg\n0.266990 0.133495 0.500000 Mg\n0.866505 0.133495 0.500000 Mg\n0.066792 0.133583 0.500000 Mg\n0.467159 0.134265 0.500000 Mg\n0.667107 0.134265 0.500000 Mg\n0.467159 0.332893 0.500000 Mg\n0.865735 0.332893 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266911 0.333680 0.500000 Mg\n0.066769 0.333680 0.500000 Mg\n0.865735 0.532842 0.500000 Mg\n0.667107 0.532842 0.500000 Mg\n0.066284 0.533142 0.500000 Mg\n0.466858 0.533142 0.500000 Mg\n0.266760 0.533520 0.500000 Mg\n0.866505 0.733010 0.500000 Mg\n0.066769 0.733089 0.500000 Mg\n0.666320 0.733089 0.500000 Mg\n0.466479 0.733239 0.500000 Mg\n0.266760 0.733240 0.500000 Mg\n0.866418 0.933209 0.500000 Mg\n0.066792 0.933209 0.500000 Mg\n0.266911 0.933231 0.500000 Mg\n0.666320 0.933231 0.500000 Mg\n0.466858 0.933716 0.500000 Mg\n0.000000 0.000000 0.665542 Mg\n0.200320 0.400641 0.665836 Mg\n0.599359 0.799679 0.665836 Mg\n0.200320 0.799680 0.665836 Mg\n0.399962 0.600038 0.666101 Mg\n0.200076 0.600038 0.666101 Mg\n0.399962 0.799924 0.666101 Mg\n0.400478 0.000214 0.666246 Mg\n0.599737 0.000215 0.666246 Mg\n0.999786 0.400263 0.666246 Mg\n0.400478 0.400264 0.666246 Mg\n0.599737 0.599522 0.666246 Mg\n0.999786 0.599522 0.666246 Mg\n0.799449 0.000000 0.666399 Mg\n0.200609 0.000000 0.666399 Mg\n0.200609 0.200551 0.666399 Mg\n0.000000 0.200551 0.666399 Mg\n0.799449 0.799391 0.666399 Mg\n0.000000 0.799391 0.666399 Mg\n0.600084 0.200168 0.667073 Mg\n0.799833 0.399916 0.667073 Mg\n0.600084 0.399917 0.667073 Mg\n0.399862 0.199931 0.667156 Mg\n0.800069 0.199931 0.667156 Mg\n0.800069 0.600137 0.667156 Mg\n0.068042 0.136085 0.829964 Mg\n0.068042 0.931957 0.829964 Mg\n0.863915 0.931958 0.829964 Mg\n0.067983 0.336023 0.832233 Mg\n0.268041 0.336023 0.832233 Mg\n0.663977 0.731960 0.832233 Mg\n0.067983 0.731960 0.832233 Mg\n0.268041 0.932017 0.832233 Mg\n0.663977 0.932018 0.832233 Mg\n0.267191 0.534382 0.832522 Mg\n0.465617 0.732808 0.832522 Mg\n0.267191 0.732808 0.832522 Mg\n0.066608 0.533304 0.832682 Mg\n0.466696 0.533304 0.832682 Mg\n0.466696 0.933393 0.832682 Mg\n0.465360 0.132758 0.833509 Mg\n0.667398 0.132758 0.833509 Mg\n0.465360 0.332602 0.833509 Mg\n0.867242 0.332602 0.833509 Mg\n0.867242 0.534640 0.833509 Mg\n0.667398 0.534640 0.833509 Mg\n0.666667 0.333333 0.833697 Mg\n0.262999 0.131499 0.835582 Mg\n0.868501 0.131500 0.835582 Mg\n0.868501 0.737001 0.835582 Mg\n0.000000 0.000000 0.000000 Pm\n",
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"elements": [
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"chemical_system": "Mg-Pm",
"density": 1.8136773176240923,
"density_atomic": 0.04349812663025478,
"volume": 3448.424371813491,
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{
"id": "oqmd-31722",
"created_at": "2022-09-04T15:15:52.875486Z",
"updated_at": "2022-09-04T15:15:52.875501Z",
"structure_string": "Mg149 C1\n1.0\n13.760980 -7.944909 0.000000\n0.000000 15.889818 0.000000\n0.000000 0.000000 15.557994\nC Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 C\n0.809908 0.001888 0.000000 Mg\n0.191980 0.001888 0.000000 Mg\n0.998112 0.190092 0.000000 Mg\n0.191980 0.190092 0.000000 Mg\n0.397600 0.198800 0.000000 Mg\n0.801200 0.198800 0.000000 Mg\n0.599993 0.199986 0.000000 Mg\n0.198025 0.396051 0.000000 Mg\n0.398878 0.398964 0.000000 Mg\n0.000000 0.398964 0.000000 Mg\n0.599993 0.400007 0.000000 Mg\n0.800014 0.400007 0.000000 Mg\n0.199781 0.599890 0.000000 Mg\n0.400110 0.599891 0.000000 Mg\n0.601036 0.601122 0.000000 Mg\n0.000000 0.601122 0.000000 Mg\n0.801200 0.602400 0.000000 Mg\n0.400110 0.800219 0.000000 Mg\n0.603949 0.801975 0.000000 Mg\n0.198025 0.801975 0.000000 Mg\n0.809908 0.808020 0.000000 Mg\n0.998112 0.808021 0.000000 Mg\n0.398878 0.000000 0.000000 Mg\n0.601036 0.000000 0.000000 Mg\n0.063533 0.127067 0.158792 Mg\n0.063533 0.936467 0.158792 Mg\n0.872933 0.936467 0.158792 Mg\n0.065524 0.330274 0.165232 Mg\n0.264751 0.330274 0.165232 Mg\n0.669726 0.735249 0.165232 Mg\n0.065524 0.735249 0.165232 Mg\n0.669726 0.934476 0.165232 Mg\n0.264751 0.934476 0.165232 Mg\n0.266061 0.532123 0.165575 Mg\n0.266061 0.733939 0.165575 Mg\n0.467877 0.733939 0.165575 Mg\n0.466787 0.533213 0.165939 Mg\n0.066426 0.533213 0.165939 Mg\n0.466787 0.933575 0.165939 Mg\n0.466625 0.133359 0.166235 Mg\n0.666734 0.133359 0.166235 Mg\n0.866641 0.333267 0.166235 Mg\n0.466625 0.333267 0.166235 Mg\n0.866641 0.533375 0.166235 Mg\n0.666734 0.533375 0.166235 Mg\n0.666667 0.333333 0.166281 Mg\n0.866470 0.133530 0.166930 Mg\n0.267061 0.133530 0.166930 Mg\n0.866470 0.732939 0.166930 Mg\n0.000000 0.000000 0.329951 Mg\n0.000371 0.199070 0.332184 Mg\n0.198699 0.199070 0.332184 Mg\n0.800930 0.801301 0.332184 Mg\n0.000371 0.801301 0.332184 Mg\n0.800930 0.999629 0.332184 Mg\n0.198699 0.999629 0.332184 Mg\n0.199694 0.399388 0.332420 Mg\n0.199694 0.800306 0.332420 Mg\n0.600612 0.800306 0.332420 Mg\n0.399980 0.600019 0.332669 Mg\n0.200039 0.600019 0.332669 Mg\n0.399980 0.799960 0.332669 Mg\n0.000303 0.399704 0.332689 Mg\n0.399400 0.399704 0.332689 Mg\n0.600296 0.600599 0.332689 Mg\n0.000303 0.600600 0.332689 Mg\n0.399400 0.999697 0.332689 Mg\n0.600296 0.999697 0.332689 Mg\n0.599898 0.199798 0.333019 Mg\n0.599898 0.400101 0.333019 Mg\n0.800202 0.400101 0.333019 Mg\n0.800312 0.199688 0.333135 Mg\n0.399376 0.199688 0.333135 Mg\n0.800312 0.600624 0.333135 Mg\n0.066346 0.132693 0.500000 Mg\n0.466480 0.133093 0.500000 Mg\n0.666613 0.133093 0.500000 Mg\n0.866899 0.133101 0.500000 Mg\n0.266203 0.133101 0.500000 Mg\n0.266161 0.332567 0.500000 Mg\n0.066406 0.332567 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866907 0.333387 0.500000 Mg\n0.466480 0.333387 0.500000 Mg\n0.266533 0.533067 0.500000 Mg\n0.466600 0.533399 0.500000 Mg\n0.066799 0.533400 0.500000 Mg\n0.866907 0.533520 0.500000 Mg\n0.666613 0.533520 0.500000 Mg\n0.466933 0.733467 0.500000 Mg\n0.266533 0.733467 0.500000 Mg\n0.866899 0.733798 0.500000 Mg\n0.667433 0.733839 0.500000 Mg\n0.066406 0.733839 0.500000 Mg\n0.466600 0.933201 0.500000 Mg\n0.667433 0.933594 0.500000 Mg\n0.266161 0.933595 0.500000 Mg\n0.066346 0.933654 0.500000 Mg\n0.867307 0.933654 0.500000 Mg\n0.800312 0.199688 0.666866 Mg\n0.399376 0.199688 0.666866 Mg\n0.800312 0.600624 0.666866 Mg\n0.599898 0.199798 0.666981 Mg\n0.599898 0.400101 0.666981 Mg\n0.800202 0.400101 0.666981 Mg\n0.000303 0.399704 0.667310 Mg\n0.399400 0.399704 0.667310 Mg\n0.600296 0.600599 0.667310 Mg\n0.000303 0.600600 0.667310 Mg\n0.399400 0.999697 0.667310 Mg\n0.600296 0.999697 0.667310 Mg\n0.399980 0.600019 0.667330 Mg\n0.200039 0.600019 0.667330 Mg\n0.399980 0.799960 0.667330 Mg\n0.199694 0.399388 0.667580 Mg\n0.199694 0.800306 0.667580 Mg\n0.600612 0.800306 0.667580 Mg\n0.000371 0.199070 0.667816 Mg\n0.198699 0.199070 0.667816 Mg\n0.800930 0.801301 0.667816 Mg\n0.000371 0.801301 0.667816 Mg\n0.800930 0.999629 0.667816 Mg\n0.198699 0.999629 0.667816 Mg\n0.000000 0.000000 0.670049 Mg\n0.866470 0.133530 0.833070 Mg\n0.267061 0.133530 0.833070 Mg\n0.866470 0.732939 0.833070 Mg\n0.666667 0.333333 0.833719 Mg\n0.466625 0.133359 0.833764 Mg\n0.666734 0.133359 0.833764 Mg\n0.866641 0.333267 0.833764 Mg\n0.466625 0.333267 0.833764 Mg\n0.866641 0.533375 0.833764 Mg\n0.666734 0.533375 0.833764 Mg\n0.466787 0.533213 0.834061 Mg\n0.066426 0.533213 0.834061 Mg\n0.466787 0.933575 0.834061 Mg\n0.266061 0.532123 0.834426 Mg\n0.266061 0.733939 0.834426 Mg\n0.467877 0.733939 0.834426 Mg\n0.065524 0.330274 0.834768 Mg\n0.264751 0.330274 0.834768 Mg\n0.669726 0.735249 0.834768 Mg\n0.065524 0.735249 0.834768 Mg\n0.669726 0.934476 0.834768 Mg\n0.264751 0.934476 0.834768 Mg\n0.063533 0.127067 0.841208 Mg\n0.063533 0.936467 0.841208 Mg\n0.872933 0.936467 0.841208 Mg\n",
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"elements": [
"C",
"Mg"
],
"chemical_system": "C-Mg",
"density": 1.7735648819330476,
"density_atomic": 0.044092972028052804,
"volume": 3401.9026865453093,
"volume_molar": 13.65782455346534,
"formula_full": "Mg149 C1",
"formula_reduced": "Mg149C",
"formula_anonymous": "AB149",
"formation_energy": 0.0298131786444412,
"spacegroup": 187
},
{
"id": "oqmd-31788",
"created_at": "2022-09-04T14:49:03.083751Z",
"updated_at": "2022-09-04T14:49:03.083772Z",
"structure_string": "Tm1 Mg149\n1.0\n13.812457 -7.974630 0.000000\n0.000000 15.949258 0.000000\n0.000000 0.000000 15.628683\nMg Tm\n149 1\ndirect\n0.599857 0.199715 0.000000 Mg\n0.799527 0.200473 0.000000 Mg\n0.400947 0.200473 0.000000 Mg\n0.002558 0.203312 0.000000 Mg\n0.200754 0.203312 0.000000 Mg\n0.000134 0.399879 0.000000 Mg\n0.399745 0.399879 0.000000 Mg\n0.599857 0.400143 0.000000 Mg\n0.800286 0.400143 0.000000 Mg\n0.201261 0.402522 0.000000 Mg\n0.799527 0.599054 0.000000 Mg\n0.399851 0.600149 0.000000 Mg\n0.200298 0.600149 0.000000 Mg\n0.000134 0.600255 0.000000 Mg\n0.600121 0.600255 0.000000 Mg\n0.597478 0.798739 0.000000 Mg\n0.201261 0.798740 0.000000 Mg\n0.002558 0.799246 0.000000 Mg\n0.796688 0.799246 0.000000 Mg\n0.399851 0.799702 0.000000 Mg\n0.200754 0.997442 0.000000 Mg\n0.796688 0.997442 0.000000 Mg\n0.399745 0.999866 0.000000 Mg\n0.600121 0.999866 0.000000 Mg\n0.867998 0.132001 0.164933 Mg\n0.264003 0.132002 0.164933 Mg\n0.867998 0.735997 0.164933 Mg\n0.666666 0.333333 0.166269 Mg\n0.667236 0.132857 0.166490 Mg\n0.465621 0.132857 0.166490 Mg\n0.867143 0.332764 0.166490 Mg\n0.465621 0.332764 0.166490 Mg\n0.667236 0.534379 0.166490 Mg\n0.867143 0.534379 0.166490 Mg\n0.466711 0.533289 0.167087 Mg\n0.066578 0.533289 0.167087 Mg\n0.466711 0.933422 0.167087 Mg\n0.267039 0.534077 0.167338 Mg\n0.465923 0.732962 0.167338 Mg\n0.267039 0.732962 0.167338 Mg\n0.067724 0.335303 0.167482 Mg\n0.267579 0.335303 0.167482 Mg\n0.067724 0.732421 0.167482 Mg\n0.664696 0.732421 0.167482 Mg\n0.664696 0.932275 0.167482 Mg\n0.267579 0.932275 0.167482 Mg\n0.067320 0.134640 0.168410 Mg\n0.067320 0.932680 0.168410 Mg\n0.865360 0.932680 0.168410 Mg\n0.600046 0.200092 0.332953 Mg\n0.600046 0.399954 0.332953 Mg\n0.799908 0.399954 0.332953 Mg\n0.399793 0.199897 0.332969 Mg\n0.800103 0.199897 0.332969 Mg\n0.800103 0.600206 0.332969 Mg\n0.200292 0.000000 0.333266 Mg\n0.799715 0.000000 0.333266 Mg\n0.000000 0.200284 0.333266 Mg\n0.200292 0.200285 0.333266 Mg\n0.799715 0.799708 0.333266 Mg\n0.000000 0.799708 0.333266 Mg\n0.400277 0.000189 0.333607 Mg\n0.599913 0.000190 0.333607 Mg\n0.999811 0.400088 0.333607 Mg\n0.400277 0.400088 0.333607 Mg\n0.999811 0.599723 0.333607 Mg\n0.599913 0.599723 0.333607 Mg\n0.199986 0.599993 0.333853 Mg\n0.400007 0.599993 0.333853 Mg\n0.400007 0.800014 0.333853 Mg\n0.200260 0.400520 0.334031 Mg\n0.200260 0.799740 0.334031 Mg\n0.599480 0.799740 0.334031 Mg\n0.000000 0.000000 0.334424 Mg\n0.266801 0.133401 0.500000 Mg\n0.866600 0.133401 0.500000 Mg\n0.066767 0.133533 0.500000 Mg\n0.667023 0.134121 0.500000 Mg\n0.467099 0.134121 0.500000 Mg\n0.865879 0.332978 0.500000 Mg\n0.467099 0.332978 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.066620 0.333428 0.500000 Mg\n0.266808 0.333429 0.500000 Mg\n0.667023 0.532901 0.500000 Mg\n0.865879 0.532902 0.500000 Mg\n0.066239 0.533119 0.500000 Mg\n0.466881 0.533120 0.500000 Mg\n0.266714 0.533427 0.500000 Mg\n0.066620 0.733191 0.500000 Mg\n0.666571 0.733192 0.500000 Mg\n0.866600 0.733199 0.500000 Mg\n0.466572 0.733286 0.500000 Mg\n0.266714 0.733286 0.500000 Mg\n0.066767 0.933233 0.500000 Mg\n0.866466 0.933233 0.500000 Mg\n0.266808 0.933380 0.500000 Mg\n0.666571 0.933380 0.500000 Mg\n0.466881 0.933761 0.500000 Mg\n0.000000 0.000000 0.665576 Mg\n0.200260 0.400520 0.665969 Mg\n0.200260 0.799740 0.665969 Mg\n0.599480 0.799740 0.665969 Mg\n0.199986 0.599993 0.666147 Mg\n0.400007 0.599993 0.666147 Mg\n0.400007 0.800014 0.666147 Mg\n0.400277 0.000189 0.666393 Mg\n0.599913 0.000190 0.666393 Mg\n0.999811 0.400088 0.666393 Mg\n0.400277 0.400088 0.666393 Mg\n0.999811 0.599723 0.666393 Mg\n0.599913 0.599723 0.666393 Mg\n0.200292 0.000000 0.666734 Mg\n0.799715 0.000000 0.666734 Mg\n0.000000 0.200284 0.666734 Mg\n0.200292 0.200285 0.666734 Mg\n0.799715 0.799708 0.666734 Mg\n0.000000 0.799708 0.666734 Mg\n0.399793 0.199897 0.667031 Mg\n0.800103 0.199897 0.667031 Mg\n0.800103 0.600206 0.667031 Mg\n0.600046 0.200092 0.667047 Mg\n0.600046 0.399954 0.667047 Mg\n0.799908 0.399954 0.667047 Mg\n0.067320 0.134640 0.831591 Mg\n0.067320 0.932680 0.831591 Mg\n0.865360 0.932680 0.831591 Mg\n0.067724 0.335303 0.832518 Mg\n0.267579 0.335303 0.832518 Mg\n0.067724 0.732421 0.832518 Mg\n0.664696 0.732421 0.832518 Mg\n0.664696 0.932275 0.832518 Mg\n0.267579 0.932275 0.832518 Mg\n0.267039 0.534077 0.832661 Mg\n0.465923 0.732962 0.832661 Mg\n0.267039 0.732962 0.832661 Mg\n0.466711 0.533289 0.832913 Mg\n0.066578 0.533289 0.832913 Mg\n0.466711 0.933422 0.832913 Mg\n0.667236 0.132857 0.833510 Mg\n0.465621 0.132857 0.833510 Mg\n0.867143 0.332764 0.833510 Mg\n0.465621 0.332764 0.833510 Mg\n0.667236 0.534379 0.833510 Mg\n0.867143 0.534379 0.833510 Mg\n0.666666 0.333333 0.833731 Mg\n0.867998 0.132001 0.835067 Mg\n0.264003 0.132002 0.835067 Mg\n0.867998 0.735997 0.835067 Mg\n0.000000 0.000000 0.000000 Tm\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Tm"
],
"chemical_system": "Mg-Tm",
"density": 1.8280916038245205,
"density_atomic": 0.04356697979650128,
"volume": 3442.9744889510566,
"volume_molar": 13.822718003701555,
"formula_full": "Tm1 Mg149",
"formula_reduced": "TmMg149",
"formula_anonymous": "AB149",
"formation_energy": 0.0004976780944411,
"spacegroup": 187
},
{
"id": "oqmd-31745",
"created_at": "2022-09-04T14:49:02.354674Z",
"updated_at": "2022-09-04T14:49:02.354698Z",
"structure_string": "Mg149 Ir1\n1.0\n13.766560 -7.948131 0.000000\n0.000000 15.896261 0.000000\n0.000000 0.000000 15.540043\nIr Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Ir\n0.602541 0.000339 0.000000 Mg\n0.397799 0.000339 0.000000 Mg\n0.812592 0.002181 0.000000 Mg\n0.189589 0.002181 0.000000 Mg\n0.997819 0.187408 0.000000 Mg\n0.189589 0.187408 0.000000 Mg\n0.801226 0.198773 0.000000 Mg\n0.397547 0.198773 0.000000 Mg\n0.599815 0.199631 0.000000 Mg\n0.197922 0.395843 0.000000 Mg\n0.999661 0.397459 0.000000 Mg\n0.397799 0.397459 0.000000 Mg\n0.599815 0.400185 0.000000 Mg\n0.800369 0.400185 0.000000 Mg\n0.199466 0.599733 0.000000 Mg\n0.400267 0.599733 0.000000 Mg\n0.999661 0.602201 0.000000 Mg\n0.602541 0.602201 0.000000 Mg\n0.801226 0.602453 0.000000 Mg\n0.400267 0.800534 0.000000 Mg\n0.604157 0.802078 0.000000 Mg\n0.197922 0.802078 0.000000 Mg\n0.812592 0.810411 0.000000 Mg\n0.997819 0.810411 0.000000 Mg\n0.062792 0.125584 0.156578 Mg\n0.874417 0.937208 0.156578 Mg\n0.062792 0.937208 0.156578 Mg\n0.065655 0.330079 0.165095 Mg\n0.264423 0.330079 0.165095 Mg\n0.065655 0.735577 0.165095 Mg\n0.669921 0.735577 0.165095 Mg\n0.669921 0.934344 0.165095 Mg\n0.264423 0.934344 0.165095 Mg\n0.466696 0.533304 0.165822 Mg\n0.066609 0.533304 0.165822 Mg\n0.466696 0.933392 0.165822 Mg\n0.266168 0.532336 0.165965 Mg\n0.266168 0.733832 0.165965 Mg\n0.467664 0.733832 0.165965 Mg\n0.666437 0.133682 0.166670 Mg\n0.467245 0.133682 0.166670 Mg\n0.467245 0.333562 0.166670 Mg\n0.866318 0.333563 0.166670 Mg\n0.866318 0.532755 0.166670 Mg\n0.666437 0.532756 0.166670 Mg\n0.666667 0.333333 0.166822 Mg\n0.269179 0.134590 0.167538 Mg\n0.865410 0.134590 0.167538 Mg\n0.865410 0.730820 0.167538 Mg\n0.000000 0.000000 0.330982 Mg\n0.000455 0.198848 0.331090 Mg\n0.198393 0.198848 0.331090 Mg\n0.801151 0.801607 0.331090 Mg\n0.000455 0.801607 0.331090 Mg\n0.801151 0.999544 0.331090 Mg\n0.198393 0.999545 0.331090 Mg\n0.399282 0.399532 0.332566 Mg\n0.000250 0.399532 0.332566 Mg\n0.600468 0.600718 0.332566 Mg\n0.000250 0.600718 0.332566 Mg\n0.399282 0.999750 0.332566 Mg\n0.600468 0.999750 0.332566 Mg\n0.199810 0.399619 0.332673 Mg\n0.199810 0.800190 0.332673 Mg\n0.600381 0.800190 0.332673 Mg\n0.200080 0.600040 0.333073 Mg\n0.399960 0.600040 0.333073 Mg\n0.399960 0.799920 0.333073 Mg\n0.599920 0.199839 0.333522 Mg\n0.599920 0.400080 0.333522 Mg\n0.800161 0.400080 0.333522 Mg\n0.800045 0.199955 0.333706 Mg\n0.399910 0.199955 0.333706 Mg\n0.800045 0.600090 0.333706 Mg\n0.066414 0.132828 0.500000 Mg\n0.265884 0.132942 0.500000 Mg\n0.867058 0.132942 0.500000 Mg\n0.666593 0.133117 0.500000 Mg\n0.466525 0.133117 0.500000 Mg\n0.066293 0.332611 0.500000 Mg\n0.266318 0.332611 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866883 0.333407 0.500000 Mg\n0.466525 0.333407 0.500000 Mg\n0.266468 0.532937 0.500000 Mg\n0.466736 0.533264 0.500000 Mg\n0.066528 0.533264 0.500000 Mg\n0.866883 0.533475 0.500000 Mg\n0.666593 0.533476 0.500000 Mg\n0.266468 0.733531 0.500000 Mg\n0.467063 0.733531 0.500000 Mg\n0.066293 0.733682 0.500000 Mg\n0.667389 0.733682 0.500000 Mg\n0.867058 0.734115 0.500000 Mg\n0.466736 0.933472 0.500000 Mg\n0.066414 0.933586 0.500000 Mg\n0.867172 0.933586 0.500000 Mg\n0.266318 0.933706 0.500000 Mg\n0.667389 0.933707 0.500000 Mg\n0.800045 0.199955 0.666294 Mg\n0.399910 0.199955 0.666294 Mg\n0.800045 0.600090 0.666294 Mg\n0.599920 0.199839 0.666479 Mg\n0.599920 0.400080 0.666479 Mg\n0.800161 0.400080 0.666479 Mg\n0.200080 0.600040 0.666927 Mg\n0.399960 0.600040 0.666927 Mg\n0.399960 0.799920 0.666927 Mg\n0.199810 0.399619 0.667327 Mg\n0.199810 0.800190 0.667327 Mg\n0.600381 0.800190 0.667327 Mg\n0.399282 0.399532 0.667434 Mg\n0.000250 0.399532 0.667434 Mg\n0.600468 0.600718 0.667434 Mg\n0.000250 0.600718 0.667434 Mg\n0.399282 0.999750 0.667434 Mg\n0.600468 0.999750 0.667434 Mg\n0.000455 0.198848 0.668909 Mg\n0.198393 0.198848 0.668909 Mg\n0.801151 0.801607 0.668909 Mg\n0.000455 0.801607 0.668909 Mg\n0.801151 0.999544 0.668909 Mg\n0.198393 0.999545 0.668909 Mg\n0.000000 0.000000 0.669018 Mg\n0.269179 0.134590 0.832462 Mg\n0.865410 0.134590 0.832462 Mg\n0.865410 0.730820 0.832462 Mg\n0.666667 0.333333 0.833179 Mg\n0.666437 0.133682 0.833330 Mg\n0.467245 0.133682 0.833330 Mg\n0.467245 0.333562 0.833330 Mg\n0.866318 0.333563 0.833330 Mg\n0.866318 0.532755 0.833330 Mg\n0.666437 0.532756 0.833330 Mg\n0.266168 0.532336 0.834035 Mg\n0.266168 0.733832 0.834035 Mg\n0.467664 0.733832 0.834035 Mg\n0.466696 0.533304 0.834179 Mg\n0.066609 0.533304 0.834179 Mg\n0.466696 0.933392 0.834179 Mg\n0.065655 0.330079 0.834904 Mg\n0.264423 0.330079 0.834904 Mg\n0.065655 0.735577 0.834904 Mg\n0.669921 0.735577 0.834904 Mg\n0.669921 0.934344 0.834904 Mg\n0.264423 0.934344 0.834904 Mg\n0.062792 0.125584 0.843422 Mg\n0.874417 0.937208 0.843422 Mg\n0.062792 0.937208 0.843422 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Ir",
"Mg"
],
"chemical_system": "Ir-Mg",
"density": 1.862167162339299,
"density_atomic": 0.04410812799141257,
"volume": 3400.7337611154926,
"volume_molar": 13.653131597814474,
"formula_full": "Mg149 Ir1",
"formula_reduced": "Mg149Ir",
"formula_anonymous": "AB149",
"formation_energy": -0.0051818009055587,
"spacegroup": 187
},
{
"id": "oqmd-3235",
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"id": "oqmd-23595",
"created_at": "2022-09-04T14:49:18.945278Z",
"updated_at": "2022-09-04T14:49:18.945304Z",
"structure_string": "H80 C16 N48\n1.0\n7.784139 0.000000 0.000000\n0.000000 8.116327 0.000000\n0.000000 0.000000 13.201436\nC H N\n16 80 48\ndirect\n0.658199 0.202275 0.032992 C\n0.841803 0.702276 0.032992 C\n0.077035 0.026818 0.201984 C\n0.422966 0.526818 0.201984 C\n0.577035 0.026818 0.298016 C\n0.922964 0.526818 0.298016 C\n0.158197 0.202275 0.467007 C\n0.341803 0.702276 0.467007 C\n0.658199 0.297726 0.532992 C\n0.841803 0.797727 0.532992 C\n0.077035 0.473183 0.701983 C\n0.422966 0.973183 0.701983 C\n0.577035 0.473183 0.798016 C\n0.922964 0.973183 0.798016 C\n0.158197 0.297726 0.967007 C\n0.341803 0.797727 0.967007 C\n0.852286 0.359664 0.016057 H\n0.647713 0.859665 0.016057 H\n0.336408 0.392652 0.062299 H\n0.163590 0.892651 0.062299 H\n0.131848 0.473053 0.073043 H\n0.368150 0.973052 0.073043 H\n0.010249 0.163500 0.088360 H\n0.489751 0.663501 0.088360 H\n0.674109 0.429619 0.089803 H\n0.825891 0.929619 0.089803 H\n0.495757 0.221943 0.140951 H\n0.004243 0.721942 0.140951 H\n0.246759 0.207424 0.171260 H\n0.253238 0.707423 0.171260 H\n0.883991 0.368009 0.176463 H\n0.616008 0.868008 0.176463 H\n0.791837 0.101764 0.213228 H\n0.708164 0.601766 0.213228 H\n0.077590 0.348448 0.241266 H\n0.422410 0.848449 0.241266 H\n0.577589 0.348448 0.258735 H\n0.922412 0.848449 0.258735 H\n0.291836 0.101764 0.286773 H\n0.208164 0.601766 0.286773 H\n0.383990 0.368009 0.323538 H\n0.116009 0.868008 0.323538 H\n0.746761 0.207424 0.328740 H\n0.753238 0.707423 0.328740 H\n0.995758 0.221943 0.359049 H\n0.504243 0.721942 0.359049 H\n0.174108 0.429619 0.410197 H\n0.325892 0.929619 0.410197 H\n0.510248 0.163500 0.411641 H\n0.989751 0.663501 0.411641 H\n0.631848 0.473053 0.426957 H\n0.868151 0.973052 0.426957 H\n0.836410 0.392652 0.437702 H\n0.663589 0.892651 0.437702 H\n0.352287 0.359664 0.483943 H\n0.147713 0.859665 0.483943 H\n0.852286 0.140336 0.516057 H\n0.647713 0.640336 0.516057 H\n0.336408 0.107348 0.562299 H\n0.163590 0.607349 0.562299 H\n0.131848 0.026948 0.573043 H\n0.368150 0.526946 0.573043 H\n0.010249 0.336498 0.588359 H\n0.489751 0.836498 0.588359 H\n0.674109 0.070382 0.589803 H\n0.825891 0.570380 0.589803 H\n0.495757 0.278059 0.640952 H\n0.004243 0.778059 0.640952 H\n0.246759 0.292576 0.671260 H\n0.253238 0.792576 0.671260 H\n0.883991 0.131991 0.676464 H\n0.616008 0.631992 0.676464 H\n0.791837 0.398237 0.713228 H\n0.708164 0.898235 0.713228 H\n0.077590 0.151553 0.741266 H\n0.422410 0.651552 0.741266 H\n0.577589 0.151553 0.758735 H\n0.922412 0.651552 0.758735 H\n0.291836 0.398237 0.786772 H\n0.208164 0.898235 0.786772 H\n0.383990 0.131991 0.823537 H\n0.116009 0.631992 0.823537 H\n0.746761 0.292576 0.828740 H\n0.753238 0.792576 0.828740 H\n0.995758 0.278059 0.859049 H\n0.504243 0.778059 0.859049 H\n0.174108 0.070382 0.910197 H\n0.325892 0.570380 0.910197 H\n0.510248 0.336498 0.911640 H\n0.989751 0.836498 0.911640 H\n0.631848 0.026948 0.926957 H\n0.868151 0.526946 0.926957 H\n0.836410 0.107348 0.937700 H\n0.663589 0.607349 0.937700 H\n0.352287 0.140336 0.983942 H\n0.147713 0.640336 0.983942 H\n0.206670 0.369951 0.057095 N\n0.293330 0.869951 0.057095 N\n0.755782 0.329919 0.067466 N\n0.744217 0.829920 0.067466 N\n0.516830 0.153259 0.076897 N\n0.983170 0.653257 0.076897 N\n0.974252 0.058236 0.124937 N\n0.525749 0.558237 0.124937 N\n0.214800 0.119682 0.223851 N\n0.285198 0.619683 0.223851 N\n0.954335 0.390779 0.241749 N\n0.545663 0.890779 0.241749 N\n0.454337 0.390779 0.258251 N\n0.045662 0.890779 0.258251 N\n0.714800 0.119682 0.276150 N\n0.785199 0.619683 0.276150 N\n0.474250 0.058236 0.375062 N\n0.025747 0.558237 0.375062 N\n0.016830 0.153259 0.423103 N\n0.483170 0.653257 0.423103 N\n0.255784 0.329919 0.432533 N\n0.244217 0.829920 0.432533 N\n0.706670 0.369951 0.442906 N\n0.793329 0.869951 0.442906 N\n0.206670 0.130050 0.557094 N\n0.293330 0.630050 0.557094 N\n0.755782 0.170081 0.567466 N\n0.744217 0.670080 0.567466 N\n0.516830 0.346741 0.576898 N\n0.983170 0.846741 0.576898 N\n0.974252 0.441765 0.624937 N\n0.525749 0.941765 0.624937 N\n0.214800 0.380317 0.723850 N\n0.285198 0.880316 0.723850 N\n0.954335 0.109221 0.741750 N\n0.545663 0.609223 0.741750 N\n0.454337 0.109221 0.758251 N\n0.045662 0.609223 0.758251 N\n0.714800 0.380317 0.776149 N\n0.785199 0.880316 0.776149 N\n0.474250 0.441765 0.875062 N\n0.025747 0.941765 0.875062 N\n0.016830 0.346741 0.923103 N\n0.483170 0.846741 0.923103 N\n0.255784 0.170081 0.932533 N\n0.244217 0.670080 0.932533 N\n0.706670 0.130050 0.942906 N\n0.793329 0.630050 0.942906 N\n",
"nsites": 144,
"nelements": 3,
"elements": [
"C",
"H",
"N"
],
"chemical_system": "C-H-N",
"density": 1.881691546856703,
"density_atomic": 0.17265183516967542,
"volume": 834.0484759891633,
"volume_molar": 3.4880259187987654,
"formula_full": "H80 C16 N48",
"formula_reduced": "H5CN3",
"formula_anonymous": "AB3C5",
"formation_energy": -0.223601603341822,
"spacegroup": 61
}
]
}