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{
"id": "oqmd-31794",
"created_at": "2022-09-04T14:49:03.294351Z",
"updated_at": "2022-09-04T14:49:03.294375Z",
"structure_string": "Mg149 Zn1\n1.0\n13.765623 -7.947590 0.000000\n0.000000 15.895179 0.000000\n0.000000 0.000000 15.619862\nMg Zn\n149 1\ndirect\n0.196900 0.000912 0.000000 Mg\n0.804012 0.000912 0.000000 Mg\n0.196900 0.195988 0.000000 Mg\n0.999088 0.195988 0.000000 Mg\n0.399125 0.199563 0.000000 Mg\n0.800437 0.199563 0.000000 Mg\n0.599907 0.199815 0.000000 Mg\n0.199126 0.398253 0.000000 Mg\n0.399346 0.399405 0.000000 Mg\n0.000000 0.399405 0.000000 Mg\n0.599907 0.400092 0.000000 Mg\n0.800185 0.400092 0.000000 Mg\n0.199826 0.599913 0.000000 Mg\n0.400087 0.599913 0.000000 Mg\n0.600595 0.600653 0.000000 Mg\n0.000000 0.600654 0.000000 Mg\n0.800437 0.600875 0.000000 Mg\n0.400087 0.800174 0.000000 Mg\n0.199126 0.800873 0.000000 Mg\n0.601747 0.800873 0.000000 Mg\n0.804012 0.803100 0.000000 Mg\n0.999088 0.803100 0.000000 Mg\n0.399346 0.000000 0.000000 Mg\n0.600595 0.000000 0.000000 Mg\n0.065458 0.130915 0.163715 Mg\n0.065458 0.934542 0.163715 Mg\n0.869085 0.934542 0.163715 Mg\n0.066239 0.332083 0.166138 Mg\n0.265844 0.332083 0.166138 Mg\n0.667917 0.734156 0.166138 Mg\n0.066239 0.734156 0.166138 Mg\n0.667917 0.933761 0.166138 Mg\n0.265844 0.933761 0.166138 Mg\n0.266404 0.532809 0.166411 Mg\n0.266404 0.733595 0.166411 Mg\n0.467191 0.733596 0.166411 Mg\n0.466665 0.533334 0.166438 Mg\n0.066669 0.533335 0.166438 Mg\n0.466665 0.933330 0.166438 Mg\n0.666667 0.333333 0.166511 Mg\n0.466698 0.133326 0.166537 Mg\n0.666628 0.133326 0.166537 Mg\n0.466698 0.333372 0.166537 Mg\n0.866674 0.333372 0.166537 Mg\n0.666628 0.533302 0.166537 Mg\n0.866674 0.533302 0.166537 Mg\n0.267185 0.133593 0.167041 Mg\n0.866408 0.133593 0.167041 Mg\n0.866408 0.732815 0.167041 Mg\n0.000000 0.000000 0.332160 Mg\n0.000200 0.199635 0.332864 Mg\n0.199434 0.199635 0.332864 Mg\n0.800365 0.800565 0.332864 Mg\n0.000200 0.800566 0.332864 Mg\n0.800365 0.999799 0.332864 Mg\n0.199434 0.999800 0.332864 Mg\n0.000000 0.399744 0.333036 Mg\n0.399693 0.399744 0.333036 Mg\n0.000000 0.600307 0.333036 Mg\n0.600255 0.600307 0.333036 Mg\n0.600255 0.000000 0.333036 Mg\n0.399693 0.000000 0.333036 Mg\n0.199868 0.399736 0.333042 Mg\n0.600263 0.800132 0.333042 Mg\n0.199868 0.800132 0.333042 Mg\n0.599964 0.199928 0.333195 Mg\n0.599964 0.400036 0.333195 Mg\n0.800072 0.400036 0.333195 Mg\n0.199970 0.599985 0.333262 Mg\n0.400015 0.599985 0.333262 Mg\n0.400015 0.800029 0.333262 Mg\n0.800084 0.199915 0.333393 Mg\n0.399832 0.199916 0.333393 Mg\n0.800084 0.600169 0.333393 Mg\n0.066497 0.132994 0.500000 Mg\n0.866783 0.133217 0.500000 Mg\n0.266434 0.133217 0.500000 Mg\n0.666654 0.133334 0.500000 Mg\n0.466681 0.133335 0.500000 Mg\n0.066450 0.332966 0.500000 Mg\n0.266516 0.332966 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866665 0.333346 0.500000 Mg\n0.466681 0.333346 0.500000 Mg\n0.266566 0.533133 0.500000 Mg\n0.466771 0.533229 0.500000 Mg\n0.066458 0.533229 0.500000 Mg\n0.866665 0.533320 0.500000 Mg\n0.666654 0.533320 0.500000 Mg\n0.266566 0.733434 0.500000 Mg\n0.466867 0.733434 0.500000 Mg\n0.066450 0.733484 0.500000 Mg\n0.667034 0.733484 0.500000 Mg\n0.866783 0.733566 0.500000 Mg\n0.066497 0.933503 0.500000 Mg\n0.867006 0.933503 0.500000 Mg\n0.466771 0.933542 0.500000 Mg\n0.266516 0.933550 0.500000 Mg\n0.667034 0.933550 0.500000 Mg\n0.800084 0.199915 0.666606 Mg\n0.399832 0.199916 0.666606 Mg\n0.800084 0.600169 0.666606 Mg\n0.199970 0.599985 0.666738 Mg\n0.400015 0.599985 0.666738 Mg\n0.400015 0.800029 0.666738 Mg\n0.599964 0.199928 0.666805 Mg\n0.599964 0.400036 0.666805 Mg\n0.800072 0.400036 0.666805 Mg\n0.199868 0.399736 0.666958 Mg\n0.600263 0.800132 0.666958 Mg\n0.199868 0.800132 0.666958 Mg\n0.000000 0.399744 0.666964 Mg\n0.399693 0.399744 0.666964 Mg\n0.000000 0.600307 0.666964 Mg\n0.600255 0.600307 0.666964 Mg\n0.600255 0.000000 0.666964 Mg\n0.399693 0.000000 0.666964 Mg\n0.000200 0.199635 0.667136 Mg\n0.199434 0.199635 0.667136 Mg\n0.800365 0.800565 0.667136 Mg\n0.000200 0.800566 0.667136 Mg\n0.800365 0.999799 0.667136 Mg\n0.199434 0.999800 0.667136 Mg\n0.000000 0.000000 0.667839 Mg\n0.267185 0.133593 0.832959 Mg\n0.866408 0.133593 0.832959 Mg\n0.866408 0.732815 0.832959 Mg\n0.466698 0.133326 0.833463 Mg\n0.666628 0.133326 0.833463 Mg\n0.466698 0.333372 0.833463 Mg\n0.866674 0.333372 0.833463 Mg\n0.666628 0.533302 0.833463 Mg\n0.866674 0.533302 0.833463 Mg\n0.666667 0.333333 0.833489 Mg\n0.466665 0.533334 0.833562 Mg\n0.066669 0.533335 0.833562 Mg\n0.466665 0.933330 0.833562 Mg\n0.266404 0.532809 0.833589 Mg\n0.266404 0.733595 0.833589 Mg\n0.467191 0.733596 0.833589 Mg\n0.066239 0.332083 0.833861 Mg\n0.265844 0.332083 0.833861 Mg\n0.667917 0.734156 0.833861 Mg\n0.066239 0.734156 0.833861 Mg\n0.667917 0.933761 0.833861 Mg\n0.265844 0.933761 0.833861 Mg\n0.065458 0.130915 0.836285 Mg\n0.065458 0.934542 0.836285 Mg\n0.869085 0.934542 0.836285 Mg\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Zn"
],
"chemical_system": "Mg-Zn",
"density": 1.7912926765619472,
"density_atomic": 0.04388870556445047,
"volume": 3417.7357949125503,
"volume_molar": 13.721390691635914,
"formula_full": "Mg149 Zn1",
"formula_reduced": "Mg149Zn",
"formula_anonymous": "AB149",
"formation_energy": -2.05329055590179e-05,
"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"
],
"chemical_system": "H-Mg",
"density": 1.760876883563205,
"density_atomic": 0.043910501943659565,
"volume": 3416.0392926608115,
"volume_molar": 13.714579641396162,
"formula_full": "Mg149 H1",
"formula_reduced": "Mg149H",
"formula_anonymous": "AB149",
"formation_energy": 0.0127728192132133,
"spacegroup": 187
},
{
"id": "oqmd-31777",
"created_at": "2022-09-04T14:49:02.595691Z",
"updated_at": "2022-09-04T14:49:02.595736Z",
"structure_string": "Mg149 Si1\n1.0\n13.770832 -7.950598 0.000000\n0.000000 15.901194 0.000000\n0.000000 0.000000 15.598965\nMg Si\n149 1\ndirect\n0.804910 0.001210 0.000000 Mg\n0.196300 0.001210 0.000000 Mg\n0.998789 0.195090 0.000000 Mg\n0.196300 0.195090 0.000000 Mg\n0.398740 0.199370 0.000000 Mg\n0.800630 0.199370 0.000000 Mg\n0.599983 0.199967 0.000000 Mg\n0.198745 0.397490 0.000000 Mg\n0.399380 0.399492 0.000000 Mg\n0.000113 0.399493 0.000000 Mg\n0.599983 0.400016 0.000000 Mg\n0.800033 0.400017 0.000000 Mg\n0.400131 0.599869 0.000000 Mg\n0.199738 0.599869 0.000000 Mg\n0.600507 0.600620 0.000000 Mg\n0.000113 0.600620 0.000000 Mg\n0.800630 0.601260 0.000000 Mg\n0.400131 0.800262 0.000000 Mg\n0.198745 0.801255 0.000000 Mg\n0.602510 0.801255 0.000000 Mg\n0.998789 0.803699 0.000000 Mg\n0.804910 0.803700 0.000000 Mg\n0.600507 0.999886 0.000000 Mg\n0.399380 0.999887 0.000000 Mg\n0.065165 0.130331 0.163140 Mg\n0.065165 0.934834 0.163140 Mg\n0.869669 0.934835 0.163140 Mg\n0.265442 0.331485 0.165855 Mg\n0.066042 0.331485 0.165855 Mg\n0.668515 0.734558 0.165855 Mg\n0.066042 0.734558 0.165855 Mg\n0.265442 0.933958 0.165855 Mg\n0.668515 0.933958 0.165855 Mg\n0.266294 0.532588 0.166282 Mg\n0.467412 0.733706 0.166282 Mg\n0.266294 0.733706 0.166282 Mg\n0.066632 0.533316 0.166367 Mg\n0.466684 0.533316 0.166367 Mg\n0.466684 0.933368 0.166367 Mg\n0.466631 0.133279 0.166384 Mg\n0.666648 0.133279 0.166384 Mg\n0.866720 0.333352 0.166384 Mg\n0.466631 0.333352 0.166384 Mg\n0.866720 0.533368 0.166384 Mg\n0.666648 0.533369 0.166384 Mg\n0.666666 0.333333 0.166430 Mg\n0.866382 0.133618 0.167237 Mg\n0.267236 0.133618 0.167237 Mg\n0.866382 0.732764 0.167237 Mg\n0.000000 0.000000 0.331776 Mg\n0.199223 0.199477 0.332795 Mg\n0.000255 0.199478 0.332795 Mg\n0.800522 0.800777 0.332795 Mg\n0.000255 0.800777 0.332795 Mg\n0.199223 0.999745 0.332795 Mg\n0.800522 0.999745 0.332795 Mg\n0.199812 0.399624 0.332861 Mg\n0.199812 0.800187 0.332861 Mg\n0.600375 0.800188 0.332861 Mg\n0.000000 0.399683 0.333032 Mg\n0.399648 0.399683 0.333032 Mg\n0.600317 0.600353 0.333032 Mg\n0.000000 0.600353 0.333032 Mg\n0.399648 0.000000 0.333032 Mg\n0.600317 0.000000 0.333032 Mg\n0.599967 0.199935 0.333138 Mg\n0.599967 0.400033 0.333138 Mg\n0.800066 0.400033 0.333138 Mg\n0.399698 0.199849 0.333184 Mg\n0.800151 0.199849 0.333184 Mg\n0.800151 0.600302 0.333184 Mg\n0.199969 0.599985 0.333239 Mg\n0.400016 0.599985 0.333239 Mg\n0.400016 0.800031 0.333239 Mg\n0.066495 0.132990 0.500000 Mg\n0.866760 0.133239 0.500000 Mg\n0.266479 0.133240 0.500000 Mg\n0.666588 0.133388 0.500000 Mg\n0.466800 0.133388 0.500000 Mg\n0.266480 0.332938 0.500000 Mg\n0.066458 0.332938 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.866612 0.333412 0.500000 Mg\n0.466800 0.333412 0.500000 Mg\n0.666588 0.533200 0.500000 Mg\n0.866612 0.533201 0.500000 Mg\n0.266653 0.533305 0.500000 Mg\n0.066650 0.533325 0.500000 Mg\n0.466675 0.533326 0.500000 Mg\n0.466695 0.733348 0.500000 Mg\n0.266653 0.733348 0.500000 Mg\n0.667062 0.733520 0.500000 Mg\n0.066458 0.733520 0.500000 Mg\n0.866760 0.733521 0.500000 Mg\n0.466675 0.933350 0.500000 Mg\n0.066495 0.933505 0.500000 Mg\n0.867010 0.933505 0.500000 Mg\n0.667062 0.933542 0.500000 Mg\n0.266480 0.933542 0.500000 Mg\n0.199969 0.599985 0.666760 Mg\n0.400016 0.599985 0.666760 Mg\n0.400016 0.800031 0.666760 Mg\n0.399698 0.199849 0.666815 Mg\n0.800151 0.199849 0.666815 Mg\n0.800151 0.600302 0.666815 Mg\n0.599967 0.199935 0.666862 Mg\n0.599967 0.400033 0.666862 Mg\n0.800066 0.400033 0.666862 Mg\n0.000000 0.399683 0.666967 Mg\n0.399648 0.399683 0.666967 Mg\n0.600317 0.600353 0.666967 Mg\n0.000000 0.600353 0.666967 Mg\n0.399648 0.000000 0.666967 Mg\n0.600317 0.000000 0.666967 Mg\n0.199812 0.399624 0.667139 Mg\n0.199812 0.800187 0.667139 Mg\n0.600375 0.800188 0.667139 Mg\n0.199223 0.199477 0.667205 Mg\n0.000255 0.199478 0.667205 Mg\n0.800522 0.800777 0.667205 Mg\n0.000255 0.800777 0.667205 Mg\n0.199223 0.999745 0.667205 Mg\n0.800522 0.999745 0.667205 Mg\n0.000000 0.000000 0.668224 Mg\n0.866382 0.133618 0.832763 Mg\n0.267236 0.133618 0.832763 Mg\n0.866382 0.732764 0.832763 Mg\n0.666666 0.333333 0.833569 Mg\n0.466631 0.133279 0.833616 Mg\n0.666648 0.133279 0.833616 Mg\n0.866720 0.333352 0.833616 Mg\n0.466631 0.333352 0.833616 Mg\n0.866720 0.533368 0.833616 Mg\n0.666648 0.533369 0.833616 Mg\n0.066632 0.533316 0.833632 Mg\n0.466684 0.533316 0.833632 Mg\n0.466684 0.933368 0.833632 Mg\n0.266294 0.532588 0.833717 Mg\n0.467412 0.733706 0.833717 Mg\n0.266294 0.733706 0.833717 Mg\n0.265442 0.331485 0.834145 Mg\n0.066042 0.331485 0.834145 Mg\n0.668515 0.734558 0.834145 Mg\n0.066042 0.734558 0.834145 Mg\n0.265442 0.933958 0.834145 Mg\n0.668515 0.933958 0.834145 Mg\n0.065165 0.130331 0.836860 Mg\n0.065165 0.934834 0.836860 Mg\n0.869669 0.934835 0.836860 Mg\n0.000000 0.000000 0.000000 Si\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
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{
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{
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"structure_string": "Mg149 Be1\n1.0\n13.760664 -7.944727 0.000000\n0.000000 15.889453 0.000000\n0.000000 0.000000 15.616828\nBe Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Be\n0.194642 0.001187 0.000000 Mg\n0.806545 0.001187 0.000000 Mg\n0.998812 0.193455 0.000000 Mg\n0.194642 0.193455 0.000000 Mg\n0.800754 0.199246 0.000000 Mg\n0.398492 0.199246 0.000000 Mg\n0.599859 0.199718 0.000000 Mg\n0.198870 0.397739 0.000000 Mg\n0.398974 0.398999 0.000000 Mg\n0.000000 0.398999 0.000000 Mg\n0.800281 0.400141 0.000000 Mg\n0.599859 0.400141 0.000000 Mg\n0.400136 0.599864 0.000000 Mg\n0.199728 0.599864 0.000000 Mg\n0.000000 0.601026 0.000000 Mg\n0.601001 0.601026 0.000000 Mg\n0.800754 0.601509 0.000000 Mg\n0.400136 0.800272 0.000000 Mg\n0.198870 0.801131 0.000000 Mg\n0.602261 0.801131 0.000000 Mg\n0.998812 0.805357 0.000000 Mg\n0.806545 0.805357 0.000000 Mg\n0.601001 0.000000 0.000000 Mg\n0.398974 0.000000 0.000000 Mg\n0.064668 0.129335 0.161589 Mg\n0.064668 0.935332 0.161589 Mg\n0.870664 0.935332 0.161589 Mg\n0.265452 0.331557 0.165883 Mg\n0.066105 0.331557 0.165883 Mg\n0.066105 0.734548 0.165883 Mg\n0.668443 0.734548 0.165883 Mg\n0.265452 0.933895 0.165883 Mg\n0.668443 0.933895 0.165883 Mg\n0.266336 0.532671 0.166306 Mg\n0.266336 0.733664 0.166306 Mg\n0.467328 0.733664 0.166306 Mg\n0.466692 0.533308 0.166310 Mg\n0.066617 0.533309 0.166310 Mg\n0.466692 0.933383 0.166310 Mg\n0.466741 0.133350 0.166522 Mg\n0.666609 0.133350 0.166522 Mg\n0.466741 0.333391 0.166522 Mg\n0.866650 0.333391 0.166522 Mg\n0.666609 0.533258 0.166522 Mg\n0.866650 0.533259 0.166522 Mg\n0.666667 0.333333 0.166543 Mg\n0.267397 0.133698 0.167118 Mg\n0.866301 0.133699 0.167118 Mg\n0.866301 0.732603 0.167118 Mg\n0.000000 0.000000 0.331708 Mg\n0.000281 0.199438 0.332518 Mg\n0.199157 0.199438 0.332518 Mg\n0.800562 0.800843 0.332518 Mg\n0.000281 0.800843 0.332518 Mg\n0.199157 0.999718 0.332518 Mg\n0.800562 0.999719 0.332518 Mg\n0.399601 0.399684 0.332966 Mg\n0.000000 0.399685 0.332966 Mg\n0.600316 0.600398 0.332966 Mg\n0.000000 0.600399 0.332966 Mg\n0.600316 0.000000 0.332966 Mg\n0.399601 0.000000 0.332966 Mg\n0.199852 0.399703 0.332989 Mg\n0.199852 0.800149 0.332989 Mg\n0.600297 0.800149 0.332989 Mg\n0.400032 0.599968 0.333182 Mg\n0.199936 0.599968 0.333182 Mg\n0.400032 0.800065 0.333182 Mg\n0.599953 0.199906 0.333188 Mg\n0.800094 0.400047 0.333188 Mg\n0.599953 0.400047 0.333188 Mg\n0.800127 0.199873 0.333399 Mg\n0.399746 0.199873 0.333399 Mg\n0.800127 0.600254 0.333399 Mg\n0.066489 0.132977 0.500000 Mg\n0.866811 0.133188 0.500000 Mg\n0.266377 0.133189 0.500000 Mg\n0.466641 0.133291 0.500000 Mg\n0.666651 0.133292 0.500000 Mg\n0.266449 0.332847 0.500000 Mg\n0.066398 0.332847 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866708 0.333349 0.500000 Mg\n0.466641 0.333350 0.500000 Mg\n0.266552 0.533103 0.500000 Mg\n0.466757 0.533243 0.500000 Mg\n0.066487 0.533244 0.500000 Mg\n0.866708 0.533359 0.500000 Mg\n0.666651 0.533359 0.500000 Mg\n0.266552 0.733448 0.500000 Mg\n0.466897 0.733449 0.500000 Mg\n0.066398 0.733550 0.500000 Mg\n0.667152 0.733550 0.500000 Mg\n0.866811 0.733623 0.500000 Mg\n0.066489 0.933511 0.500000 Mg\n0.867023 0.933512 0.500000 Mg\n0.466757 0.933513 0.500000 Mg\n0.667152 0.933602 0.500000 Mg\n0.266449 0.933602 0.500000 Mg\n0.800127 0.199873 0.666601 Mg\n0.399746 0.199873 0.666601 Mg\n0.800127 0.600254 0.666601 Mg\n0.599953 0.199906 0.666812 Mg\n0.800094 0.400047 0.666812 Mg\n0.599953 0.400047 0.666812 Mg\n0.400032 0.599968 0.666819 Mg\n0.199936 0.599968 0.666819 Mg\n0.400032 0.800065 0.666819 Mg\n0.199852 0.399703 0.667011 Mg\n0.199852 0.800149 0.667011 Mg\n0.600297 0.800149 0.667011 Mg\n0.399601 0.399684 0.667033 Mg\n0.000000 0.399685 0.667033 Mg\n0.600316 0.600398 0.667033 Mg\n0.000000 0.600399 0.667033 Mg\n0.600316 0.000000 0.667033 Mg\n0.399601 0.000000 0.667033 Mg\n0.000281 0.199438 0.667482 Mg\n0.199157 0.199438 0.667482 Mg\n0.800562 0.800843 0.667482 Mg\n0.000281 0.800843 0.667482 Mg\n0.199157 0.999718 0.667482 Mg\n0.800562 0.999719 0.667482 Mg\n0.000000 0.000000 0.668292 Mg\n0.267397 0.133698 0.832882 Mg\n0.866301 0.133699 0.832882 Mg\n0.866301 0.732603 0.832882 Mg\n0.666667 0.333333 0.833457 Mg\n0.466741 0.133350 0.833478 Mg\n0.666609 0.133350 0.833478 Mg\n0.466741 0.333391 0.833478 Mg\n0.866650 0.333391 0.833478 Mg\n0.666609 0.533258 0.833478 Mg\n0.866650 0.533259 0.833478 Mg\n0.466692 0.533308 0.833689 Mg\n0.066617 0.533309 0.833689 Mg\n0.466692 0.933383 0.833689 Mg\n0.266336 0.532671 0.833694 Mg\n0.266336 0.733664 0.833694 Mg\n0.467328 0.733664 0.833694 Mg\n0.265452 0.331557 0.834118 Mg\n0.066105 0.331557 0.834118 Mg\n0.066105 0.734548 0.834118 Mg\n0.668443 0.734548 0.834118 Mg\n0.265452 0.933895 0.834118 Mg\n0.668443 0.933895 0.834118 Mg\n0.064668 0.129335 0.838411 Mg\n0.064668 0.935332 0.838411 Mg\n0.870664 0.935332 0.838411 Mg\n",
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{
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{
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"nelements": 2,
"elements": [
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"Mg"
],
"chemical_system": "Au-Mg",
"density": 1.8575603369250737,
"density_atomic": 0.04394428005288826,
"volume": 3413.4135277553873,
"volume_molar": 13.704037824154074,
"formula_full": "Mg149 Au1",
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{
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"updated_at": "2022-09-04T14:49:00.231268Z",
"structure_string": "Mg149 Mo1\n1.0\n13.789397 -7.961315 0.000000\n0.000000 15.922631 0.000000\n0.000000 0.000000 15.546108\nMg Mo\n149 1\ndirect\n0.397288 0.000564 0.000000 Mg\n0.603276 0.000564 0.000000 Mg\n0.190974 0.000867 0.000000 Mg\n0.809894 0.000868 0.000000 Mg\n0.190974 0.190106 0.000000 Mg\n0.999132 0.190107 0.000000 Mg\n0.599615 0.199230 0.000000 Mg\n0.800485 0.199515 0.000000 Mg\n0.399031 0.199516 0.000000 Mg\n0.397288 0.396724 0.000000 Mg\n0.999436 0.396724 0.000000 Mg\n0.198867 0.397735 0.000000 Mg\n0.599615 0.400385 0.000000 Mg\n0.800770 0.400385 0.000000 Mg\n0.400271 0.599729 0.000000 Mg\n0.199457 0.599729 0.000000 Mg\n0.800485 0.600969 0.000000 Mg\n0.999436 0.602712 0.000000 Mg\n0.603276 0.602712 0.000000 Mg\n0.400271 0.800543 0.000000 Mg\n0.198867 0.801132 0.000000 Mg\n0.602265 0.801133 0.000000 Mg\n0.809894 0.809026 0.000000 Mg\n0.999132 0.809026 0.000000 Mg\n0.063570 0.127140 0.158696 Mg\n0.063570 0.936429 0.158696 Mg\n0.872860 0.936430 0.158696 Mg\n0.265393 0.331867 0.165939 Mg\n0.066474 0.331867 0.165939 Mg\n0.668132 0.734607 0.165939 Mg\n0.066474 0.734607 0.165939 Mg\n0.668132 0.933525 0.165939 Mg\n0.265393 0.933526 0.165939 Mg\n0.466714 0.533285 0.166043 Mg\n0.066571 0.533286 0.166043 Mg\n0.466714 0.933429 0.166043 Mg\n0.266570 0.533140 0.166637 Mg\n0.266570 0.733430 0.166637 Mg\n0.466859 0.733430 0.166637 Mg\n0.866015 0.133984 0.166671 Mg\n0.267969 0.133984 0.166671 Mg\n0.866015 0.732031 0.166671 Mg\n0.466744 0.133466 0.166809 Mg\n0.666722 0.133466 0.166809 Mg\n0.466744 0.333278 0.166809 Mg\n0.866533 0.333278 0.166809 Mg\n0.866533 0.533255 0.166809 Mg\n0.666722 0.533256 0.166809 Mg\n0.666667 0.333333 0.166874 Mg\n0.198658 0.199026 0.330854 Mg\n0.000368 0.199026 0.330854 Mg\n0.000368 0.801342 0.330854 Mg\n0.800974 0.801342 0.330854 Mg\n0.800974 0.999632 0.330854 Mg\n0.198658 0.999633 0.330854 Mg\n0.000000 0.000000 0.332618 Mg\n0.000000 0.399590 0.332864 Mg\n0.399511 0.399590 0.332864 Mg\n0.600410 0.600489 0.332864 Mg\n0.000000 0.600490 0.332864 Mg\n0.399511 0.000000 0.332864 Mg\n0.600410 0.000000 0.332864 Mg\n0.200083 0.400166 0.333372 Mg\n0.200083 0.799917 0.333372 Mg\n0.599834 0.799917 0.333372 Mg\n0.599955 0.199910 0.333499 Mg\n0.800090 0.400045 0.333499 Mg\n0.599955 0.400045 0.333499 Mg\n0.400007 0.200004 0.333707 Mg\n0.799997 0.200004 0.333707 Mg\n0.799997 0.599993 0.333707 Mg\n0.399959 0.600040 0.333707 Mg\n0.200081 0.600041 0.333707 Mg\n0.399959 0.799920 0.333707 Mg\n0.265890 0.132945 0.500000 Mg\n0.867055 0.132945 0.500000 Mg\n0.066545 0.133089 0.500000 Mg\n0.666938 0.133842 0.500000 Mg\n0.466904 0.133842 0.500000 Mg\n0.066307 0.332679 0.500000 Mg\n0.266372 0.332679 0.500000 Mg\n0.866158 0.333062 0.500000 Mg\n0.466904 0.333062 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266477 0.532955 0.500000 Mg\n0.466933 0.533068 0.500000 Mg\n0.066135 0.533068 0.500000 Mg\n0.666938 0.533095 0.500000 Mg\n0.866158 0.533095 0.500000 Mg\n0.266477 0.733523 0.500000 Mg\n0.467045 0.733523 0.500000 Mg\n0.667321 0.733628 0.500000 Mg\n0.066307 0.733628 0.500000 Mg\n0.867055 0.734110 0.500000 Mg\n0.866911 0.933456 0.500000 Mg\n0.066545 0.933456 0.500000 Mg\n0.266372 0.933693 0.500000 Mg\n0.667321 0.933693 0.500000 Mg\n0.466933 0.933865 0.500000 Mg\n0.400007 0.200004 0.666292 Mg\n0.799997 0.200004 0.666292 Mg\n0.799997 0.599993 0.666292 Mg\n0.399959 0.600040 0.666293 Mg\n0.200081 0.600041 0.666293 Mg\n0.399959 0.799920 0.666293 Mg\n0.599955 0.199910 0.666501 Mg\n0.800090 0.400045 0.666501 Mg\n0.599955 0.400045 0.666501 Mg\n0.200083 0.400166 0.666627 Mg\n0.200083 0.799917 0.666627 Mg\n0.599834 0.799917 0.666627 Mg\n0.000000 0.399590 0.667136 Mg\n0.399511 0.399590 0.667136 Mg\n0.600410 0.600489 0.667136 Mg\n0.000000 0.600490 0.667136 Mg\n0.399511 0.000000 0.667136 Mg\n0.600410 0.000000 0.667136 Mg\n0.000000 0.000000 0.667382 Mg\n0.198658 0.199026 0.669146 Mg\n0.000368 0.199026 0.669146 Mg\n0.000368 0.801342 0.669146 Mg\n0.800974 0.801342 0.669146 Mg\n0.800974 0.999632 0.669146 Mg\n0.198658 0.999633 0.669146 Mg\n0.666667 0.333333 0.833126 Mg\n0.466744 0.133466 0.833191 Mg\n0.666722 0.133466 0.833191 Mg\n0.466744 0.333278 0.833191 Mg\n0.866533 0.333278 0.833191 Mg\n0.866533 0.533255 0.833191 Mg\n0.666722 0.533256 0.833191 Mg\n0.866015 0.133984 0.833329 Mg\n0.267969 0.133984 0.833329 Mg\n0.866015 0.732031 0.833329 Mg\n0.266570 0.533140 0.833364 Mg\n0.266570 0.733430 0.833364 Mg\n0.466859 0.733430 0.833364 Mg\n0.466714 0.533285 0.833956 Mg\n0.066571 0.533286 0.833956 Mg\n0.466714 0.933429 0.833956 Mg\n0.265393 0.331867 0.834061 Mg\n0.066474 0.331867 0.834061 Mg\n0.668132 0.734607 0.834061 Mg\n0.066474 0.734607 0.834061 Mg\n0.668132 0.933525 0.834061 Mg\n0.265393 0.933526 0.834061 Mg\n0.063570 0.127140 0.841304 Mg\n0.063570 0.936429 0.841304 Mg\n0.872860 0.936430 0.841304 Mg\n0.000000 0.000000 0.000000 Mo\n",
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"elements": [
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"chemical_system": "Mg-Mo",
"density": 1.8084431185886418,
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"volume": 3413.3575751668154,
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{
"id": "oqmd-31751",
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"updated_at": "2022-09-04T14:49:00.816928Z",
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"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Mn"
],
"chemical_system": "Mg-Mn",
"density": 1.7885327314857058,
"density_atomic": 0.043945893564783706,
"volume": 3413.288201294042,
"volume_molar": 13.703534668426624,
"formula_full": "Mg149 Mn1",
"formula_reduced": "Mg149Mn",
"formula_anonymous": "AB149",
"formation_energy": 0.0052474972691536,
"spacegroup": 187
},
{
"id": "oqmd-31761",
"created_at": "2022-09-04T14:49:03.755911Z",
"updated_at": "2022-09-04T14:49:03.755932Z",
"structure_string": "Mg149 P1\n1.0\n13.768708 -7.949371 0.000000\n0.000000 15.898742 0.000000\n0.000000 0.000000 15.588189\nMg P\n149 1\ndirect\n0.805320 0.001652 0.000000 Mg\n0.196331 0.001652 0.000000 Mg\n0.196331 0.194680 0.000000 Mg\n0.998349 0.194680 0.000000 Mg\n0.800768 0.199232 0.000000 Mg\n0.398464 0.199232 0.000000 Mg\n0.600021 0.200043 0.000000 Mg\n0.198473 0.396945 0.000000 Mg\n0.399557 0.399818 0.000000 Mg\n0.000261 0.399818 0.000000 Mg\n0.799957 0.399978 0.000000 Mg\n0.600021 0.399978 0.000000 Mg\n0.400077 0.599923 0.000000 Mg\n0.199847 0.599924 0.000000 Mg\n0.000261 0.600443 0.000000 Mg\n0.600182 0.600444 0.000000 Mg\n0.800768 0.601536 0.000000 Mg\n0.400077 0.800153 0.000000 Mg\n0.603056 0.801528 0.000000 Mg\n0.198473 0.801528 0.000000 Mg\n0.805320 0.803669 0.000000 Mg\n0.998349 0.803669 0.000000 Mg\n0.399557 0.999739 0.000000 Mg\n0.600182 0.999739 0.000000 Mg\n0.065006 0.130013 0.162992 Mg\n0.065006 0.934993 0.162992 Mg\n0.869987 0.934994 0.162992 Mg\n0.265264 0.331080 0.165673 Mg\n0.065816 0.331080 0.165673 Mg\n0.065816 0.734736 0.165673 Mg\n0.668920 0.734736 0.165673 Mg\n0.265264 0.934184 0.165673 Mg\n0.668920 0.934184 0.165673 Mg\n0.266174 0.532348 0.166028 Mg\n0.266174 0.733826 0.166028 Mg\n0.467652 0.733826 0.166028 Mg\n0.666667 0.333333 0.166198 Mg\n0.466542 0.133247 0.166223 Mg\n0.666705 0.133247 0.166223 Mg\n0.466542 0.333295 0.166223 Mg\n0.866752 0.333295 0.166223 Mg\n0.866752 0.533458 0.166223 Mg\n0.666705 0.533458 0.166223 Mg\n0.466677 0.533323 0.166283 Mg\n0.066646 0.533323 0.166283 Mg\n0.466677 0.933354 0.166283 Mg\n0.866513 0.133487 0.167267 Mg\n0.266975 0.133487 0.167267 Mg\n0.866513 0.733025 0.167267 Mg\n0.000000 0.000000 0.330895 Mg\n0.199762 0.399524 0.332655 Mg\n0.600475 0.800238 0.332655 Mg\n0.199762 0.800238 0.332655 Mg\n0.199251 0.199517 0.332881 Mg\n0.000266 0.199517 0.332881 Mg\n0.000266 0.800749 0.332881 Mg\n0.800483 0.800749 0.332881 Mg\n0.800483 0.999734 0.332881 Mg\n0.199251 0.999734 0.332881 Mg\n0.000000 0.399710 0.332951 Mg\n0.399625 0.399710 0.332951 Mg\n0.600289 0.600375 0.332951 Mg\n0.000000 0.600375 0.332951 Mg\n0.600289 0.000000 0.332951 Mg\n0.399625 0.000000 0.332951 Mg\n0.599965 0.199929 0.333046 Mg\n0.800071 0.400035 0.333046 Mg\n0.599965 0.400036 0.333046 Mg\n0.800180 0.199820 0.333069 Mg\n0.399640 0.199820 0.333069 Mg\n0.800180 0.600360 0.333069 Mg\n0.199999 0.600000 0.333075 Mg\n0.400000 0.600000 0.333075 Mg\n0.400000 0.800001 0.333075 Mg\n0.066465 0.132931 0.500000 Mg\n0.266472 0.133236 0.500000 Mg\n0.866764 0.133236 0.500000 Mg\n0.466755 0.133312 0.500000 Mg\n0.666557 0.133312 0.500000 Mg\n0.266426 0.332930 0.500000 Mg\n0.066504 0.332931 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866688 0.333443 0.500000 Mg\n0.466755 0.333444 0.500000 Mg\n0.666557 0.533245 0.500000 Mg\n0.866688 0.533245 0.500000 Mg\n0.266658 0.533315 0.500000 Mg\n0.066809 0.533404 0.500000 Mg\n0.466596 0.533405 0.500000 Mg\n0.466686 0.733343 0.500000 Mg\n0.266658 0.733343 0.500000 Mg\n0.866764 0.733528 0.500000 Mg\n0.667070 0.733574 0.500000 Mg\n0.066504 0.733574 0.500000 Mg\n0.466596 0.933192 0.500000 Mg\n0.266426 0.933496 0.500000 Mg\n0.667070 0.933496 0.500000 Mg\n0.066465 0.933534 0.500000 Mg\n0.867069 0.933534 0.500000 Mg\n0.199999 0.600000 0.666925 Mg\n0.400000 0.600000 0.666925 Mg\n0.400000 0.800001 0.666925 Mg\n0.800180 0.199820 0.666931 Mg\n0.399640 0.199820 0.666931 Mg\n0.800180 0.600360 0.666931 Mg\n0.599965 0.199929 0.666954 Mg\n0.800071 0.400035 0.666954 Mg\n0.599965 0.400036 0.666954 Mg\n0.000000 0.399710 0.667049 Mg\n0.399625 0.399710 0.667049 Mg\n0.600289 0.600375 0.667049 Mg\n0.000000 0.600375 0.667049 Mg\n0.600289 0.000000 0.667049 Mg\n0.399625 0.000000 0.667049 Mg\n0.199251 0.199517 0.667119 Mg\n0.000266 0.199517 0.667119 Mg\n0.000266 0.800749 0.667119 Mg\n0.800483 0.800749 0.667119 Mg\n0.800483 0.999734 0.667119 Mg\n0.199251 0.999734 0.667119 Mg\n0.199762 0.399524 0.667345 Mg\n0.600475 0.800238 0.667345 Mg\n0.199762 0.800238 0.667345 Mg\n0.000000 0.000000 0.669105 Mg\n0.866513 0.133487 0.832733 Mg\n0.266975 0.133487 0.832733 Mg\n0.866513 0.733025 0.832733 Mg\n0.466677 0.533323 0.833716 Mg\n0.066646 0.533323 0.833716 Mg\n0.466677 0.933354 0.833716 Mg\n0.466542 0.133247 0.833777 Mg\n0.666705 0.133247 0.833777 Mg\n0.466542 0.333295 0.833777 Mg\n0.866752 0.333295 0.833777 Mg\n0.866752 0.533458 0.833777 Mg\n0.666705 0.533458 0.833777 Mg\n0.666667 0.333333 0.833802 Mg\n0.266174 0.532348 0.833972 Mg\n0.266174 0.733826 0.833972 Mg\n0.467652 0.733826 0.833972 Mg\n0.265264 0.331080 0.834327 Mg\n0.065816 0.331080 0.834327 Mg\n0.065816 0.734736 0.834327 Mg\n0.668920 0.734736 0.834327 Mg\n0.265264 0.934184 0.834327 Mg\n0.668920 0.934184 0.834327 Mg\n0.065006 0.130013 0.837008 Mg\n0.065006 0.934993 0.837008 Mg\n0.869987 0.934994 0.837008 Mg\n0.000000 0.000000 0.000000 P\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"P"
],
"chemical_system": "Mg-P",
"density": 1.7773708295138995,
"density_atomic": 0.043958174100038716,
"volume": 3412.334635615993,
"volume_molar": 13.69970633060188,
"formula_full": "Mg149 P1",
"formula_reduced": "Mg149P",
"formula_anonymous": "AB149",
"formation_energy": -0.0016929853652917,
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},
{
"id": "oqmd-31730",
"created_at": "2022-09-04T14:49:00.772922Z",
"updated_at": "2022-09-04T14:49:00.772951Z",
"structure_string": "Mg149 Cu1\n1.0\n13.762089 -7.945549 0.000000\n0.000000 15.891099 0.000000\n0.000000 0.000000 15.594113\nCu Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Cu\n0.806547 0.001224 0.000000 Mg\n0.194678 0.001225 0.000000 Mg\n0.194678 0.193453 0.000000 Mg\n0.998776 0.193453 0.000000 Mg\n0.398519 0.199260 0.000000 Mg\n0.800740 0.199260 0.000000 Mg\n0.599865 0.199728 0.000000 Mg\n0.198876 0.397752 0.000000 Mg\n0.398906 0.398913 0.000000 Mg\n0.000000 0.398913 0.000000 Mg\n0.800272 0.400136 0.000000 Mg\n0.599865 0.400136 0.000000 Mg\n0.199766 0.599883 0.000000 Mg\n0.400117 0.599883 0.000000 Mg\n0.601087 0.601094 0.000000 Mg\n0.000000 0.601094 0.000000 Mg\n0.800740 0.601480 0.000000 Mg\n0.400117 0.800233 0.000000 Mg\n0.602249 0.801124 0.000000 Mg\n0.198876 0.801125 0.000000 Mg\n0.806547 0.805322 0.000000 Mg\n0.998776 0.805323 0.000000 Mg\n0.601087 0.000000 0.000000 Mg\n0.398906 0.000000 0.000000 Mg\n0.064657 0.129313 0.161501 Mg\n0.870688 0.935344 0.161501 Mg\n0.064657 0.935344 0.161501 Mg\n0.265488 0.331606 0.165878 Mg\n0.066118 0.331606 0.165878 Mg\n0.668394 0.734512 0.165878 Mg\n0.066118 0.734512 0.165878 Mg\n0.265488 0.933882 0.165878 Mg\n0.668394 0.933882 0.165878 Mg\n0.266364 0.532729 0.166289 Mg\n0.266364 0.733635 0.166289 Mg\n0.467271 0.733636 0.166289 Mg\n0.466686 0.533314 0.166317 Mg\n0.066628 0.533314 0.166317 Mg\n0.466686 0.933372 0.166317 Mg\n0.666667 0.333333 0.166530 Mg\n0.666594 0.133392 0.166543 Mg\n0.466798 0.133392 0.166543 Mg\n0.866608 0.333406 0.166543 Mg\n0.466798 0.333406 0.166543 Mg\n0.866608 0.533202 0.166543 Mg\n0.666594 0.533202 0.166543 Mg\n0.866273 0.133727 0.167055 Mg\n0.267454 0.133727 0.167055 Mg\n0.866273 0.732546 0.167055 Mg\n0.000000 0.000000 0.331563 Mg\n0.199181 0.199486 0.332404 Mg\n0.000304 0.199486 0.332404 Mg\n0.000304 0.800819 0.332404 Mg\n0.800514 0.800819 0.332404 Mg\n0.800514 0.999695 0.332404 Mg\n0.199181 0.999696 0.332404 Mg\n0.399643 0.399735 0.332959 Mg\n0.000000 0.399735 0.332959 Mg\n0.000000 0.600357 0.332959 Mg\n0.600265 0.600357 0.332959 Mg\n0.399643 0.000000 0.332959 Mg\n0.600265 0.000000 0.332959 Mg\n0.199892 0.399784 0.333012 Mg\n0.199892 0.800108 0.333012 Mg\n0.600216 0.800108 0.333012 Mg\n0.199967 0.599983 0.333197 Mg\n0.400016 0.599984 0.333197 Mg\n0.400016 0.800033 0.333197 Mg\n0.599957 0.199913 0.333239 Mg\n0.800087 0.400044 0.333239 Mg\n0.599957 0.400044 0.333239 Mg\n0.800089 0.199911 0.333444 Mg\n0.399823 0.199911 0.333444 Mg\n0.800089 0.600177 0.333444 Mg\n0.066488 0.132976 0.500000 Mg\n0.866823 0.133178 0.500000 Mg\n0.266356 0.133178 0.500000 Mg\n0.666643 0.133289 0.500000 Mg\n0.466646 0.133290 0.500000 Mg\n0.066421 0.332908 0.500000 Mg\n0.266488 0.332909 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.466646 0.333357 0.500000 Mg\n0.866710 0.333357 0.500000 Mg\n0.266556 0.533113 0.500000 Mg\n0.066483 0.533242 0.500000 Mg\n0.466758 0.533242 0.500000 Mg\n0.866710 0.533353 0.500000 Mg\n0.666643 0.533354 0.500000 Mg\n0.466887 0.733444 0.500000 Mg\n0.266556 0.733444 0.500000 Mg\n0.066421 0.733512 0.500000 Mg\n0.667091 0.733512 0.500000 Mg\n0.866823 0.733645 0.500000 Mg\n0.867024 0.933512 0.500000 Mg\n0.066488 0.933512 0.500000 Mg\n0.466758 0.933516 0.500000 Mg\n0.667091 0.933579 0.500000 Mg\n0.266488 0.933579 0.500000 Mg\n0.800089 0.199911 0.666555 Mg\n0.399823 0.199911 0.666555 Mg\n0.800089 0.600177 0.666555 Mg\n0.599957 0.199913 0.666761 Mg\n0.800087 0.400044 0.666761 Mg\n0.599957 0.400044 0.666761 Mg\n0.199967 0.599983 0.666804 Mg\n0.400016 0.599984 0.666804 Mg\n0.400016 0.800033 0.666804 Mg\n0.199892 0.399784 0.666988 Mg\n0.199892 0.800108 0.666988 Mg\n0.600216 0.800108 0.666988 Mg\n0.399643 0.399735 0.667041 Mg\n0.000000 0.399735 0.667041 Mg\n0.000000 0.600357 0.667041 Mg\n0.600265 0.600357 0.667041 Mg\n0.399643 0.000000 0.667041 Mg\n0.600265 0.000000 0.667041 Mg\n0.199181 0.199486 0.667596 Mg\n0.000304 0.199486 0.667596 Mg\n0.000304 0.800819 0.667596 Mg\n0.800514 0.800819 0.667596 Mg\n0.800514 0.999695 0.667596 Mg\n0.199181 0.999696 0.667596 Mg\n0.000000 0.000000 0.668438 Mg\n0.866273 0.133727 0.832944 Mg\n0.267454 0.133727 0.832944 Mg\n0.866273 0.732546 0.832944 Mg\n0.666594 0.133392 0.833457 Mg\n0.466798 0.133392 0.833457 Mg\n0.866608 0.333406 0.833457 Mg\n0.466798 0.333406 0.833457 Mg\n0.866608 0.533202 0.833457 Mg\n0.666594 0.533202 0.833457 Mg\n0.666667 0.333333 0.833470 Mg\n0.466686 0.533314 0.833683 Mg\n0.066628 0.533314 0.833683 Mg\n0.466686 0.933372 0.833683 Mg\n0.266364 0.532729 0.833711 Mg\n0.266364 0.733635 0.833711 Mg\n0.467271 0.733636 0.833711 Mg\n0.265488 0.331606 0.834122 Mg\n0.066118 0.331606 0.834122 Mg\n0.668394 0.734512 0.834122 Mg\n0.066118 0.734512 0.834122 Mg\n0.265488 0.933882 0.834122 Mg\n0.668394 0.933882 0.834122 Mg\n0.064657 0.129313 0.838498 Mg\n0.870688 0.935344 0.838498 Mg\n0.064657 0.935344 0.838498 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Cu",
"Mg"
],
"chemical_system": "Cu-Mg",
"density": 1.7942648803031813,
"density_atomic": 0.04398375331301106,
"volume": 3410.350156625395,
"volume_molar": 13.691739122724115,
"formula_full": "Mg149 Cu1",
"formula_reduced": "Mg149Cu",
"formula_anonymous": "AB149",
"formation_energy": 0.0014446318277744,
"spacegroup": 187
},
{
"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
}
]
}