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{
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{
"id": "oqmd-31765",
"created_at": "2022-09-04T14:49:02.546509Z",
"updated_at": "2022-09-04T14:49:02.546537Z",
"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",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Pm"
],
"chemical_system": "Mg-Pm",
"density": 1.8136773176240923,
"density_atomic": 0.04349812663025478,
"volume": 3448.424371813491,
"volume_molar": 13.844597978183613,
"formula_full": "Pm1 Mg149",
"formula_reduced": "PmMg149",
"formula_anonymous": "AB149",
"formation_energy": 0.0001763947444411,
"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",
"density": 1.8504651630497344,
"density_atomic": 0.04369156485882899,
"volume": 3433.1569602659515,
"volume_molar": 13.783302977263524,
"formula_full": "Mg149 Tl1",
"formula_reduced": "Mg149Tl",
"formula_anonymous": "AB149",
"formation_energy": -0.0005369286722255,
"spacegroup": 187
},
{
"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,
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"volume": 3417.7357949125503,
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"formula_full": "Mg149 Zn1",
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"formula_anonymous": "AB149",
"formation_energy": -2.05329055590179e-05,
"spacegroup": 187
},
{
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"created_at": "2022-09-04T14:49:03.096001Z",
"updated_at": "2022-09-04T14:49:03.096036Z",
"structure_string": "Mg149 Hg1\n1.0\n13.776160 -7.953673 0.000000\n0.000000 15.907347 0.000000\n0.000000 0.000000 15.631283\nHg Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Hg\n0.802017 0.000968 0.000000 Mg\n0.198951 0.000968 0.000000 Mg\n0.198951 0.197983 0.000000 Mg\n0.999032 0.197983 0.000000 Mg\n0.399549 0.199774 0.000000 Mg\n0.800226 0.199775 0.000000 Mg\n0.600010 0.200020 0.000000 Mg\n0.199344 0.398686 0.000000 Mg\n0.399778 0.399806 0.000000 Mg\n0.000000 0.399807 0.000000 Mg\n0.799980 0.399990 0.000000 Mg\n0.600010 0.399990 0.000000 Mg\n0.199942 0.599971 0.000000 Mg\n0.400029 0.599971 0.000000 Mg\n0.600193 0.600222 0.000000 Mg\n0.000000 0.600223 0.000000 Mg\n0.800226 0.600451 0.000000 Mg\n0.400029 0.800058 0.000000 Mg\n0.601313 0.800656 0.000000 Mg\n0.199344 0.800657 0.000000 Mg\n0.802017 0.801050 0.000000 Mg\n0.999032 0.801050 0.000000 Mg\n0.600193 0.000000 0.000000 Mg\n0.399778 0.000000 0.000000 Mg\n0.066135 0.132270 0.165510 Mg\n0.867730 0.933865 0.165510 Mg\n0.066135 0.933865 0.165510 Mg\n0.066334 0.332483 0.166266 Mg\n0.266149 0.332483 0.166266 Mg\n0.667517 0.733851 0.166266 Mg\n0.066334 0.733851 0.166266 Mg\n0.667517 0.933666 0.166266 Mg\n0.266149 0.933666 0.166266 Mg\n0.266511 0.533022 0.166531 Mg\n0.466978 0.733489 0.166531 Mg\n0.266511 0.733489 0.166531 Mg\n0.066736 0.533368 0.166563 Mg\n0.466632 0.533368 0.166563 Mg\n0.466632 0.933264 0.166563 Mg\n0.466813 0.133368 0.166602 Mg\n0.666555 0.133368 0.166602 Mg\n0.866632 0.333445 0.166602 Mg\n0.466813 0.333445 0.166602 Mg\n0.866632 0.533187 0.166602 Mg\n0.666555 0.533187 0.166602 Mg\n0.666667 0.333333 0.166632 Mg\n0.866290 0.133710 0.167208 Mg\n0.267420 0.133710 0.167208 Mg\n0.866290 0.732580 0.167208 Mg\n0.000000 0.000000 0.332566 Mg\n0.199908 0.399816 0.333102 Mg\n0.600184 0.800092 0.333102 Mg\n0.199908 0.800092 0.333102 Mg\n0.000000 0.399871 0.333130 Mg\n0.399863 0.399872 0.333130 Mg\n0.600129 0.600138 0.333130 Mg\n0.000000 0.600138 0.333130 Mg\n0.399863 0.000000 0.333130 Mg\n0.600129 0.000000 0.333130 Mg\n0.000106 0.199848 0.333168 Mg\n0.199742 0.199848 0.333168 Mg\n0.800152 0.800258 0.333168 Mg\n0.000106 0.800258 0.333168 Mg\n0.199742 0.999894 0.333168 Mg\n0.800152 0.999894 0.333168 Mg\n0.600002 0.200003 0.333257 Mg\n0.799997 0.399998 0.333257 Mg\n0.600002 0.399999 0.333257 Mg\n0.399992 0.600008 0.333312 Mg\n0.200017 0.600008 0.333312 Mg\n0.399992 0.799983 0.333312 Mg\n0.799978 0.200021 0.333368 Mg\n0.400043 0.200021 0.333368 Mg\n0.799978 0.599957 0.333368 Mg\n0.066570 0.133140 0.500000 Mg\n0.266613 0.133307 0.500000 Mg\n0.866694 0.133307 0.500000 Mg\n0.466696 0.133323 0.500000 Mg\n0.666627 0.133323 0.500000 Mg\n0.266655 0.333240 0.500000 Mg\n0.066585 0.333240 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.466696 0.333373 0.500000 Mg\n0.866677 0.333373 0.500000 Mg\n0.266625 0.533250 0.500000 Mg\n0.066561 0.533280 0.500000 Mg\n0.466719 0.533280 0.500000 Mg\n0.666627 0.533303 0.500000 Mg\n0.866677 0.533304 0.500000 Mg\n0.666760 0.733345 0.500000 Mg\n0.066585 0.733345 0.500000 Mg\n0.466750 0.733375 0.500000 Mg\n0.266625 0.733375 0.500000 Mg\n0.866694 0.733387 0.500000 Mg\n0.666760 0.933415 0.500000 Mg\n0.266655 0.933415 0.500000 Mg\n0.066570 0.933429 0.500000 Mg\n0.866860 0.933430 0.500000 Mg\n0.466719 0.933439 0.500000 Mg\n0.799978 0.200021 0.666632 Mg\n0.400043 0.200021 0.666632 Mg\n0.799978 0.599957 0.666632 Mg\n0.399992 0.600008 0.666688 Mg\n0.200017 0.600008 0.666688 Mg\n0.399992 0.799983 0.666688 Mg\n0.600002 0.200003 0.666742 Mg\n0.799997 0.399998 0.666742 Mg\n0.600002 0.399999 0.666742 Mg\n0.000106 0.199848 0.666831 Mg\n0.199742 0.199848 0.666831 Mg\n0.800152 0.800258 0.666831 Mg\n0.000106 0.800258 0.666831 Mg\n0.199742 0.999894 0.666831 Mg\n0.800152 0.999894 0.666831 Mg\n0.000000 0.399871 0.666870 Mg\n0.399863 0.399872 0.666870 Mg\n0.600129 0.600138 0.666870 Mg\n0.000000 0.600138 0.666870 Mg\n0.399863 0.000000 0.666870 Mg\n0.600129 0.000000 0.666870 Mg\n0.199908 0.399816 0.666898 Mg\n0.600184 0.800092 0.666898 Mg\n0.199908 0.800092 0.666898 Mg\n0.000000 0.000000 0.667434 Mg\n0.866290 0.133710 0.832792 Mg\n0.267420 0.133710 0.832792 Mg\n0.866290 0.732580 0.832792 Mg\n0.666667 0.333333 0.833368 Mg\n0.466813 0.133368 0.833397 Mg\n0.666555 0.133368 0.833397 Mg\n0.866632 0.333445 0.833397 Mg\n0.466813 0.333445 0.833397 Mg\n0.866632 0.533187 0.833397 Mg\n0.666555 0.533187 0.833397 Mg\n0.066736 0.533368 0.833437 Mg\n0.466632 0.533368 0.833437 Mg\n0.466632 0.933264 0.833437 Mg\n0.266511 0.533022 0.833468 Mg\n0.466978 0.733489 0.833468 Mg\n0.266511 0.733489 0.833468 Mg\n0.066334 0.332483 0.833735 Mg\n0.266149 0.332483 0.833735 Mg\n0.667517 0.733851 0.833735 Mg\n0.066334 0.733851 0.833735 Mg\n0.667517 0.933666 0.833735 Mg\n0.266149 0.933666 0.833735 Mg\n0.066135 0.132270 0.834490 Mg\n0.867730 0.933865 0.834490 Mg\n0.066135 0.933865 0.834490 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Hg",
"Mg"
],
"chemical_system": "Hg-Mg",
"density": 1.8527772026368237,
"density_atomic": 0.04378957197561188,
"volume": 3425.473080292743,
"volume_molar": 13.75245403940912,
"formula_full": "Mg149 Hg1",
"formula_reduced": "Mg149Hg",
"formula_anonymous": "AB149",
"formation_energy": -0.0028454366720006,
"spacegroup": 187
},
{
"id": "oqmd-31793",
"created_at": "2022-09-04T14:49:02.770856Z",
"updated_at": "2022-09-04T14:49:02.770876Z",
"structure_string": "Yb1 Mg149\n1.0\n13.815268 -7.976252 0.000000\n0.000000 15.952504 0.000000\n0.000000 0.000000 15.653523\nMg Yb\n149 1\ndirect\n0.600093 0.200187 0.000000 Mg\n0.400815 0.200407 0.000000 Mg\n0.799593 0.200408 0.000000 Mg\n0.002588 0.206483 0.000000 Mg\n0.203895 0.206483 0.000000 Mg\n0.600093 0.399906 0.000000 Mg\n0.799813 0.399906 0.000000 Mg\n0.000308 0.401107 0.000000 Mg\n0.400799 0.401107 0.000000 Mg\n0.201594 0.403187 0.000000 Mg\n0.799593 0.599185 0.000000 Mg\n0.000308 0.599200 0.000000 Mg\n0.598892 0.599200 0.000000 Mg\n0.399690 0.600309 0.000000 Mg\n0.200619 0.600309 0.000000 Mg\n0.002588 0.796105 0.000000 Mg\n0.793517 0.796105 0.000000 Mg\n0.596814 0.798407 0.000000 Mg\n0.201594 0.798407 0.000000 Mg\n0.399690 0.799381 0.000000 Mg\n0.203895 0.997413 0.000000 Mg\n0.793517 0.997413 0.000000 Mg\n0.400799 0.999692 0.000000 Mg\n0.598892 0.999692 0.000000 Mg\n0.263816 0.131908 0.165013 Mg\n0.868092 0.131908 0.165013 Mg\n0.868092 0.736184 0.165013 Mg\n0.666667 0.333333 0.166294 Mg\n0.465786 0.132939 0.166513 Mg\n0.667153 0.132939 0.166513 Mg\n0.867061 0.332847 0.166513 Mg\n0.465786 0.332847 0.166513 Mg\n0.667153 0.534214 0.166513 Mg\n0.867061 0.534214 0.166513 Mg\n0.466683 0.533316 0.167360 Mg\n0.066634 0.533317 0.167360 Mg\n0.466683 0.933366 0.167360 Mg\n0.267076 0.534153 0.167383 Mg\n0.267076 0.732923 0.167383 Mg\n0.465847 0.732923 0.167383 Mg\n0.267916 0.335581 0.167691 Mg\n0.067666 0.335582 0.167691 Mg\n0.067666 0.732084 0.167691 Mg\n0.664419 0.732084 0.167691 Mg\n0.267916 0.932334 0.167691 Mg\n0.664419 0.932334 0.167691 Mg\n0.068356 0.136713 0.170824 Mg\n0.863288 0.931644 0.170824 Mg\n0.068356 0.931644 0.170824 Mg\n0.800059 0.199941 0.332838 Mg\n0.399881 0.199941 0.332838 Mg\n0.800059 0.600118 0.332838 Mg\n0.600083 0.200166 0.332987 Mg\n0.799833 0.399917 0.332987 Mg\n0.600083 0.399917 0.332987 Mg\n0.599758 0.000231 0.333780 Mg\n0.400473 0.000231 0.333780 Mg\n0.400473 0.400242 0.333780 Mg\n0.999770 0.400242 0.333780 Mg\n0.599758 0.599527 0.333780 Mg\n0.999770 0.599528 0.333780 Mg\n0.400018 0.599982 0.333790 Mg\n0.199965 0.599982 0.333790 Mg\n0.400018 0.800035 0.333790 Mg\n0.200226 0.400453 0.334001 Mg\n0.599548 0.799774 0.334001 Mg\n0.200226 0.799774 0.334001 Mg\n0.799366 0.000145 0.334091 Mg\n0.200779 0.000145 0.334091 Mg\n0.200779 0.200634 0.334091 Mg\n0.999855 0.200634 0.334091 Mg\n0.799366 0.799221 0.334091 Mg\n0.999855 0.799221 0.334091 Mg\n0.000000 0.000000 0.334099 Mg\n0.066746 0.133492 0.500000 Mg\n0.267117 0.133558 0.500000 Mg\n0.866441 0.133559 0.500000 Mg\n0.666942 0.133959 0.500000 Mg\n0.467017 0.133959 0.500000 Mg\n0.467017 0.333058 0.500000 Mg\n0.866041 0.333058 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.066817 0.333734 0.500000 Mg\n0.266918 0.333735 0.500000 Mg\n0.866041 0.532983 0.500000 Mg\n0.666942 0.532983 0.500000 Mg\n0.466748 0.533252 0.500000 Mg\n0.066504 0.533252 0.500000 Mg\n0.266806 0.533613 0.500000 Mg\n0.866441 0.732883 0.500000 Mg\n0.066817 0.733082 0.500000 Mg\n0.666266 0.733083 0.500000 Mg\n0.466387 0.733193 0.500000 Mg\n0.266806 0.733194 0.500000 Mg\n0.266918 0.933183 0.500000 Mg\n0.666266 0.933184 0.500000 Mg\n0.066746 0.933254 0.500000 Mg\n0.866508 0.933254 0.500000 Mg\n0.466748 0.933496 0.500000 Mg\n0.000000 0.000000 0.665901 Mg\n0.799366 0.000145 0.665909 Mg\n0.200779 0.000145 0.665909 Mg\n0.200779 0.200634 0.665909 Mg\n0.999855 0.200634 0.665909 Mg\n0.799366 0.799221 0.665909 Mg\n0.999855 0.799221 0.665909 Mg\n0.200226 0.400453 0.665999 Mg\n0.599548 0.799774 0.665999 Mg\n0.200226 0.799774 0.665999 Mg\n0.400018 0.599982 0.666210 Mg\n0.199965 0.599982 0.666210 Mg\n0.400018 0.800035 0.666210 Mg\n0.599758 0.000231 0.666220 Mg\n0.400473 0.000231 0.666220 Mg\n0.400473 0.400242 0.666220 Mg\n0.999770 0.400242 0.666220 Mg\n0.599758 0.599527 0.666220 Mg\n0.999770 0.599528 0.666220 Mg\n0.600083 0.200166 0.667013 Mg\n0.799833 0.399917 0.667013 Mg\n0.600083 0.399917 0.667013 Mg\n0.800059 0.199941 0.667162 Mg\n0.399881 0.199941 0.667162 Mg\n0.800059 0.600118 0.667162 Mg\n0.068356 0.136713 0.829177 Mg\n0.863288 0.931644 0.829177 Mg\n0.068356 0.931644 0.829177 Mg\n0.267916 0.335581 0.832308 Mg\n0.067666 0.335582 0.832308 Mg\n0.067666 0.732084 0.832308 Mg\n0.664419 0.732084 0.832308 Mg\n0.267916 0.932334 0.832308 Mg\n0.664419 0.932334 0.832308 Mg\n0.267076 0.534153 0.832617 Mg\n0.267076 0.732923 0.832617 Mg\n0.465847 0.732923 0.832617 Mg\n0.466683 0.533316 0.832639 Mg\n0.066634 0.533317 0.832639 Mg\n0.466683 0.933366 0.832639 Mg\n0.465786 0.132939 0.833487 Mg\n0.667153 0.132939 0.833487 Mg\n0.867061 0.332847 0.833487 Mg\n0.465786 0.332847 0.833487 Mg\n0.667153 0.534214 0.833487 Mg\n0.867061 0.534214 0.833487 Mg\n0.666667 0.333333 0.833706 Mg\n0.263816 0.131908 0.834987 Mg\n0.868092 0.131908 0.834987 Mg\n0.868092 0.736184 0.834987 Mg\n0.000000 0.000000 0.000000 Yb\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Yb"
],
"chemical_system": "Mg-Yb",
"density": 1.826424254226045,
"density_atomic": 0.04348014533024224,
"volume": 3449.8504745261002,
"volume_molar": 13.850323439032648,
"formula_full": "Yb1 Mg149",
"formula_reduced": "YbMg149",
"formula_anonymous": "AB149",
"formation_energy": 0.0014718816277744,
"spacegroup": 187
},
{
"id": "oqmd-31788",
"created_at": "2022-09-04T14:49:03.083751Z",
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{
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"updated_at": "2022-09-04T14:49:03.792550Z",
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"elements": [
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"density": 1.7631040847243125,
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{
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"updated_at": "2022-09-04T14:49:02.945661Z",
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"elements": [
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"chemical_system": "In-Mg",
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"volume": 3428.6320670607997,
"volume_molar": 13.765136614726597,
"formula_full": "Mg149 In1",
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},
{
"id": "oqmd-31786",
"created_at": "2022-09-04T14:49:03.113209Z",
"updated_at": "2022-09-04T14:49:03.113250Z",
"structure_string": "Mg149 Ti1\n1.0\n13.793622 -7.963755 0.000000\n0.000000 15.927509 0.000000\n0.000000 0.000000 15.585280\nMg Ti\n149 1\ndirect\n0.601859 0.000223 0.000000 Mg\n0.398365 0.000223 0.000000 Mg\n0.000360 0.195679 0.000000 Mg\n0.195319 0.195679 0.000000 Mg\n0.599703 0.199406 0.000000 Mg\n0.400000 0.200000 0.000000 Mg\n0.800000 0.200000 0.000000 Mg\n0.999777 0.398141 0.000000 Mg\n0.398365 0.398141 0.000000 Mg\n0.199833 0.399666 0.000000 Mg\n0.800594 0.400297 0.000000 Mg\n0.599703 0.400297 0.000000 Mg\n0.199855 0.599927 0.000000 Mg\n0.400073 0.599927 0.000000 Mg\n0.800000 0.600000 0.000000 Mg\n0.601859 0.601635 0.000000 Mg\n0.999777 0.601636 0.000000 Mg\n0.400073 0.800145 0.000000 Mg\n0.600333 0.800166 0.000000 Mg\n0.199833 0.800167 0.000000 Mg\n0.000360 0.804680 0.000000 Mg\n0.804321 0.804681 0.000000 Mg\n0.195319 0.999640 0.000000 Mg\n0.804321 0.999640 0.000000 Mg\n0.065095 0.130189 0.162796 Mg\n0.065095 0.934905 0.162796 Mg\n0.869811 0.934905 0.162796 Mg\n0.266331 0.133166 0.166009 Mg\n0.866835 0.133166 0.166009 Mg\n0.866835 0.733669 0.166009 Mg\n0.066542 0.533271 0.166464 Mg\n0.466729 0.533271 0.166464 Mg\n0.466729 0.933458 0.166464 Mg\n0.666667 0.333333 0.166505 Mg\n0.266350 0.333302 0.166556 Mg\n0.066952 0.333302 0.166556 Mg\n0.066952 0.733650 0.166556 Mg\n0.666698 0.733650 0.166556 Mg\n0.666698 0.933048 0.166556 Mg\n0.266350 0.933048 0.166556 Mg\n0.666944 0.133186 0.166659 Mg\n0.466242 0.133187 0.166659 Mg\n0.466242 0.333056 0.166659 Mg\n0.866814 0.333056 0.166659 Mg\n0.666944 0.533757 0.166659 Mg\n0.866814 0.533758 0.166659 Mg\n0.266732 0.533464 0.166832 Mg\n0.466537 0.733268 0.166832 Mg\n0.266732 0.733268 0.166832 Mg\n0.199291 0.199534 0.331979 Mg\n0.000243 0.199534 0.331979 Mg\n0.800466 0.800709 0.331979 Mg\n0.000243 0.800709 0.331979 Mg\n0.800466 0.999757 0.331979 Mg\n0.199291 0.999757 0.331979 Mg\n0.000000 0.399783 0.333128 Mg\n0.399779 0.399783 0.333128 Mg\n0.600217 0.600221 0.333128 Mg\n0.000000 0.600222 0.333128 Mg\n0.600217 0.000000 0.333128 Mg\n0.399779 0.000000 0.333128 Mg\n0.599971 0.199942 0.333218 Mg\n0.599971 0.400029 0.333218 Mg\n0.800059 0.400029 0.333218 Mg\n0.000000 0.000000 0.333263 Mg\n0.399841 0.199920 0.333454 Mg\n0.800079 0.199920 0.333454 Mg\n0.800079 0.600159 0.333454 Mg\n0.200118 0.400236 0.333619 Mg\n0.599764 0.799882 0.333619 Mg\n0.200118 0.799882 0.333619 Mg\n0.199995 0.599997 0.333660 Mg\n0.400003 0.599998 0.333660 Mg\n0.400003 0.800006 0.333660 Mg\n0.866901 0.133099 0.500000 Mg\n0.266198 0.133099 0.500000 Mg\n0.066599 0.133198 0.500000 Mg\n0.667004 0.133911 0.500000 Mg\n0.466908 0.133912 0.500000 Mg\n0.066360 0.332852 0.500000 Mg\n0.266493 0.332852 0.500000 Mg\n0.866089 0.332996 0.500000 Mg\n0.466908 0.332996 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.466956 0.533044 0.500000 Mg\n0.066089 0.533044 0.500000 Mg\n0.266525 0.533050 0.500000 Mg\n0.667004 0.533093 0.500000 Mg\n0.866089 0.533093 0.500000 Mg\n0.466950 0.733475 0.500000 Mg\n0.266525 0.733475 0.500000 Mg\n0.066360 0.733508 0.500000 Mg\n0.667148 0.733508 0.500000 Mg\n0.866901 0.733803 0.500000 Mg\n0.866803 0.933401 0.500000 Mg\n0.066599 0.933401 0.500000 Mg\n0.667148 0.933640 0.500000 Mg\n0.266493 0.933641 0.500000 Mg\n0.466956 0.933912 0.500000 Mg\n0.199995 0.599997 0.666340 Mg\n0.400003 0.599998 0.666340 Mg\n0.400003 0.800006 0.666340 Mg\n0.200118 0.400236 0.666381 Mg\n0.599764 0.799882 0.666381 Mg\n0.200118 0.799882 0.666381 Mg\n0.399841 0.199920 0.666546 Mg\n0.800079 0.199920 0.666546 Mg\n0.800079 0.600159 0.666546 Mg\n0.000000 0.000000 0.666737 Mg\n0.599971 0.199942 0.666782 Mg\n0.599971 0.400029 0.666782 Mg\n0.800059 0.400029 0.666782 Mg\n0.000000 0.399783 0.666872 Mg\n0.399779 0.399783 0.666872 Mg\n0.600217 0.600221 0.666872 Mg\n0.000000 0.600222 0.666872 Mg\n0.600217 0.000000 0.666872 Mg\n0.399779 0.000000 0.666872 Mg\n0.199291 0.199534 0.668021 Mg\n0.000243 0.199534 0.668021 Mg\n0.800466 0.800709 0.668021 Mg\n0.000243 0.800709 0.668021 Mg\n0.800466 0.999757 0.668021 Mg\n0.199291 0.999757 0.668021 Mg\n0.266732 0.533464 0.833168 Mg\n0.466537 0.733268 0.833168 Mg\n0.266732 0.733268 0.833168 Mg\n0.666944 0.133186 0.833341 Mg\n0.466242 0.133187 0.833341 Mg\n0.466242 0.333056 0.833341 Mg\n0.866814 0.333056 0.833341 Mg\n0.666944 0.533757 0.833341 Mg\n0.866814 0.533758 0.833341 Mg\n0.266350 0.333302 0.833444 Mg\n0.066952 0.333302 0.833444 Mg\n0.066952 0.733650 0.833444 Mg\n0.666698 0.733650 0.833444 Mg\n0.666698 0.933048 0.833444 Mg\n0.266350 0.933048 0.833444 Mg\n0.666667 0.333333 0.833495 Mg\n0.066542 0.533271 0.833536 Mg\n0.466729 0.533271 0.833536 Mg\n0.466729 0.933458 0.833536 Mg\n0.266331 0.133166 0.833991 Mg\n0.866835 0.133166 0.833991 Mg\n0.866835 0.733669 0.833991 Mg\n0.065095 0.130189 0.837204 Mg\n0.065095 0.934905 0.837204 Mg\n0.869811 0.934905 0.837204 Mg\n0.000000 0.000000 0.000000 Ti\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Ti"
],
"chemical_system": "Mg-Ti",
"density": 1.7794793394129516,
"density_atomic": 0.04380770181914181,
"volume": 3424.055446215108,
"volume_molar": 13.746762578101327,
"formula_full": "Mg149 Ti1",
"formula_reduced": "Mg149Ti",
"formula_anonymous": "AB149",
"formation_energy": 0.0041885560025326,
"spacegroup": 187
},
{
"id": "oqmd-31764",
"created_at": "2022-09-04T14:49:03.146973Z",
"updated_at": "2022-09-04T14:49:03.147001Z",
"structure_string": "Mg149 Pd1\n1.0\n13.764510 -7.946948 0.000000\n0.000000 15.893894 0.000000\n0.000000 0.000000 15.569928\nMg Pd\n149 1\ndirect\n0.398578 0.000118 0.000000 Mg\n0.601540 0.000118 0.000000 Mg\n0.193294 0.001609 0.000000 Mg\n0.808316 0.001610 0.000000 Mg\n0.998391 0.191684 0.000000 Mg\n0.193294 0.191685 0.000000 Mg\n0.398273 0.199136 0.000000 Mg\n0.800864 0.199136 0.000000 Mg\n0.599853 0.199705 0.000000 Mg\n0.198519 0.397038 0.000000 Mg\n0.999882 0.398459 0.000000 Mg\n0.398578 0.398460 0.000000 Mg\n0.800295 0.400148 0.000000 Mg\n0.599853 0.400148 0.000000 Mg\n0.400167 0.599833 0.000000 Mg\n0.199666 0.599833 0.000000 Mg\n0.999882 0.601422 0.000000 Mg\n0.601540 0.601422 0.000000 Mg\n0.800864 0.601728 0.000000 Mg\n0.400167 0.800333 0.000000 Mg\n0.198519 0.801481 0.000000 Mg\n0.602962 0.801481 0.000000 Mg\n0.998391 0.806706 0.000000 Mg\n0.808316 0.806706 0.000000 Mg\n0.064115 0.128230 0.160023 Mg\n0.064115 0.935885 0.160023 Mg\n0.871770 0.935885 0.160023 Mg\n0.065884 0.331044 0.165590 Mg\n0.265159 0.331044 0.165590 Mg\n0.065884 0.734840 0.165590 Mg\n0.668956 0.734841 0.165590 Mg\n0.668956 0.934116 0.165590 Mg\n0.265159 0.934116 0.165590 Mg\n0.466692 0.533309 0.166043 Mg\n0.066618 0.533309 0.166043 Mg\n0.466692 0.933383 0.166043 Mg\n0.266272 0.532546 0.166083 Mg\n0.266272 0.733727 0.166083 Mg\n0.467454 0.733727 0.166083 Mg\n0.666512 0.133559 0.166594 Mg\n0.467048 0.133560 0.166594 Mg\n0.866441 0.333488 0.166594 Mg\n0.467048 0.333488 0.166594 Mg\n0.666512 0.532953 0.166594 Mg\n0.866441 0.532953 0.166594 Mg\n0.666667 0.333333 0.166666 Mg\n0.268226 0.134113 0.167281 Mg\n0.865887 0.134113 0.167281 Mg\n0.865887 0.731774 0.167281 Mg\n0.000000 0.000000 0.331369 Mg\n0.198888 0.199232 0.331923 Mg\n0.000344 0.199232 0.331923 Mg\n0.000344 0.801112 0.331923 Mg\n0.800768 0.801112 0.331923 Mg\n0.800768 0.999656 0.331923 Mg\n0.198888 0.999656 0.331923 Mg\n0.399488 0.399648 0.332759 Mg\n0.000160 0.399648 0.332759 Mg\n0.600352 0.600511 0.332759 Mg\n0.000160 0.600512 0.332759 Mg\n0.399488 0.999840 0.332759 Mg\n0.600352 0.999840 0.332759 Mg\n0.199856 0.399712 0.332876 Mg\n0.199856 0.800144 0.332876 Mg\n0.600288 0.800144 0.332876 Mg\n0.200032 0.600016 0.333134 Mg\n0.399984 0.600016 0.333134 Mg\n0.399984 0.799969 0.333134 Mg\n0.599944 0.199889 0.333395 Mg\n0.599944 0.400055 0.333395 Mg\n0.800111 0.400056 0.333395 Mg\n0.399884 0.199942 0.333594 Mg\n0.800058 0.199942 0.333594 Mg\n0.800058 0.600116 0.333594 Mg\n0.066456 0.132912 0.500000 Mg\n0.866916 0.133084 0.500000 Mg\n0.266169 0.133084 0.500000 Mg\n0.466617 0.133208 0.500000 Mg\n0.666592 0.133208 0.500000 Mg\n0.066342 0.332750 0.500000 Mg\n0.266408 0.332751 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866791 0.333408 0.500000 Mg\n0.466617 0.333408 0.500000 Mg\n0.266514 0.533027 0.500000 Mg\n0.466737 0.533263 0.500000 Mg\n0.066527 0.533264 0.500000 Mg\n0.866791 0.533383 0.500000 Mg\n0.666592 0.533383 0.500000 Mg\n0.466973 0.733487 0.500000 Mg\n0.266514 0.733487 0.500000 Mg\n0.066342 0.733592 0.500000 Mg\n0.667250 0.733592 0.500000 Mg\n0.866916 0.733832 0.500000 Mg\n0.466737 0.933473 0.500000 Mg\n0.066456 0.933544 0.500000 Mg\n0.867088 0.933544 0.500000 Mg\n0.667250 0.933658 0.500000 Mg\n0.266408 0.933658 0.500000 Mg\n0.399884 0.199942 0.666406 Mg\n0.800058 0.199942 0.666406 Mg\n0.800058 0.600116 0.666406 Mg\n0.599944 0.199889 0.666606 Mg\n0.599944 0.400055 0.666606 Mg\n0.800111 0.400056 0.666606 Mg\n0.200032 0.600016 0.666866 Mg\n0.399984 0.600016 0.666866 Mg\n0.399984 0.799969 0.666866 Mg\n0.199856 0.399712 0.667124 Mg\n0.199856 0.800144 0.667124 Mg\n0.600288 0.800144 0.667124 Mg\n0.399488 0.399648 0.667241 Mg\n0.000160 0.399648 0.667241 Mg\n0.600352 0.600511 0.667241 Mg\n0.000160 0.600512 0.667241 Mg\n0.399488 0.999840 0.667241 Mg\n0.600352 0.999840 0.667241 Mg\n0.198888 0.199232 0.668077 Mg\n0.000344 0.199232 0.668077 Mg\n0.000344 0.801112 0.668077 Mg\n0.800768 0.801112 0.668077 Mg\n0.800768 0.999656 0.668077 Mg\n0.198888 0.999656 0.668077 Mg\n0.000000 0.000000 0.668631 Mg\n0.268226 0.134113 0.832719 Mg\n0.865887 0.134113 0.832719 Mg\n0.865887 0.731774 0.832719 Mg\n0.666667 0.333333 0.833335 Mg\n0.666512 0.133559 0.833406 Mg\n0.467048 0.133560 0.833406 Mg\n0.866441 0.333488 0.833406 Mg\n0.467048 0.333488 0.833406 Mg\n0.666512 0.532953 0.833406 Mg\n0.866441 0.532953 0.833406 Mg\n0.266272 0.532546 0.833917 Mg\n0.266272 0.733727 0.833917 Mg\n0.467454 0.733727 0.833917 Mg\n0.466692 0.533309 0.833957 Mg\n0.066618 0.533309 0.833957 Mg\n0.466692 0.933383 0.833957 Mg\n0.065884 0.331044 0.834410 Mg\n0.265159 0.331044 0.834410 Mg\n0.065884 0.734840 0.834410 Mg\n0.668956 0.734841 0.834410 Mg\n0.668956 0.934116 0.834410 Mg\n0.265159 0.934116 0.834410 Mg\n0.064115 0.128230 0.839976 Mg\n0.064115 0.935885 0.839976 Mg\n0.871770 0.935885 0.839976 Mg\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Pd"
],
"chemical_system": "Mg-Pd",
"density": 1.817320818862798,
"density_atomic": 0.044036580379328255,
"volume": 3406.2590398234765,
"volume_molar": 13.675314268559614,
"formula_full": "Mg149 Pd1",
"formula_reduced": "Mg149Pd",
"formula_anonymous": "AB149",
"formation_energy": -0.0087330407722256,
"spacegroup": 187
},
{
"id": "oqmd-31781",
"created_at": "2022-09-04T14:49:03.514685Z",
"updated_at": "2022-09-04T14:49:03.514708Z",
"structure_string": "Mg149 Ta1\n1.0\n13.789869 -7.961588 0.000000\n0.000000 15.923177 0.000000\n0.000000 0.000000 15.565997\nMg Ta\n149 1\ndirect\n0.806976 0.000000 0.000000 Mg\n0.193034 0.000000 0.000000 Mg\n0.397673 0.000436 0.000000 Mg\n0.602764 0.000437 0.000000 Mg\n0.000000 0.193024 0.000000 Mg\n0.193034 0.193024 0.000000 Mg\n0.599584 0.199169 0.000000 Mg\n0.800038 0.199962 0.000000 Mg\n0.399924 0.199962 0.000000 Mg\n0.999564 0.397236 0.000000 Mg\n0.397673 0.397237 0.000000 Mg\n0.199503 0.399006 0.000000 Mg\n0.599584 0.400415 0.000000 Mg\n0.800831 0.400415 0.000000 Mg\n0.400212 0.599787 0.000000 Mg\n0.199575 0.599788 0.000000 Mg\n0.800038 0.600076 0.000000 Mg\n0.602764 0.602327 0.000000 Mg\n0.999564 0.602327 0.000000 Mg\n0.400212 0.800424 0.000000 Mg\n0.600994 0.800497 0.000000 Mg\n0.199503 0.800497 0.000000 Mg\n0.000000 0.806966 0.000000 Mg\n0.806976 0.806966 0.000000 Mg\n0.064365 0.128731 0.160858 Mg\n0.064365 0.935635 0.160858 Mg\n0.871270 0.935635 0.160858 Mg\n0.266821 0.133411 0.166109 Mg\n0.866589 0.133411 0.166109 Mg\n0.866589 0.733178 0.166109 Mg\n0.066512 0.533256 0.166255 Mg\n0.466744 0.533256 0.166255 Mg\n0.466744 0.933488 0.166255 Mg\n0.066888 0.332952 0.166353 Mg\n0.266066 0.332953 0.166353 Mg\n0.066888 0.733935 0.166353 Mg\n0.667048 0.733935 0.166353 Mg\n0.667048 0.933113 0.166353 Mg\n0.266066 0.933113 0.166353 Mg\n0.666667 0.333333 0.166629 Mg\n0.666908 0.133231 0.166719 Mg\n0.466324 0.133231 0.166719 Mg\n0.466324 0.333092 0.166719 Mg\n0.866769 0.333093 0.166719 Mg\n0.866769 0.533676 0.166719 Mg\n0.666908 0.533676 0.166719 Mg\n0.266725 0.533450 0.166808 Mg\n0.466550 0.733275 0.166808 Mg\n0.266725 0.733275 0.166808 Mg\n0.000299 0.199289 0.331337 Mg\n0.198990 0.199290 0.331337 Mg\n0.000299 0.801010 0.331337 Mg\n0.800711 0.801010 0.331337 Mg\n0.800711 0.999700 0.331337 Mg\n0.198990 0.999700 0.331337 Mg\n0.000000 0.399692 0.333012 Mg\n0.399654 0.399692 0.333012 Mg\n0.000000 0.600346 0.333012 Mg\n0.600308 0.600346 0.333012 Mg\n0.399654 0.000000 0.333012 Mg\n0.600308 0.000000 0.333012 Mg\n0.599982 0.199965 0.333298 Mg\n0.800035 0.400018 0.333298 Mg\n0.599982 0.400018 0.333298 Mg\n0.000000 0.000000 0.333373 Mg\n0.399901 0.199950 0.333622 Mg\n0.800050 0.199950 0.333622 Mg\n0.800050 0.600099 0.333622 Mg\n0.200118 0.400236 0.333623 Mg\n0.599764 0.799882 0.333623 Mg\n0.200118 0.799882 0.333623 Mg\n0.200039 0.600020 0.333736 Mg\n0.399981 0.600020 0.333736 Mg\n0.399981 0.799961 0.333736 Mg\n0.266003 0.133002 0.500000 Mg\n0.866998 0.133002 0.500000 Mg\n0.066621 0.133242 0.500000 Mg\n0.667089 0.134044 0.500000 Mg\n0.466955 0.134045 0.500000 Mg\n0.266480 0.332758 0.500000 Mg\n0.066277 0.332758 0.500000 Mg\n0.865955 0.332910 0.500000 Mg\n0.466955 0.332911 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266466 0.532932 0.500000 Mg\n0.467036 0.532964 0.500000 Mg\n0.065928 0.532964 0.500000 Mg\n0.667089 0.533045 0.500000 Mg\n0.865955 0.533045 0.500000 Mg\n0.066277 0.733519 0.500000 Mg\n0.667243 0.733520 0.500000 Mg\n0.266466 0.733533 0.500000 Mg\n0.467068 0.733534 0.500000 Mg\n0.866998 0.733996 0.500000 Mg\n0.866758 0.933379 0.500000 Mg\n0.066621 0.933379 0.500000 Mg\n0.266480 0.933723 0.500000 Mg\n0.667243 0.933723 0.500000 Mg\n0.467036 0.934072 0.500000 Mg\n0.200039 0.600020 0.666264 Mg\n0.399981 0.600020 0.666264 Mg\n0.399981 0.799961 0.666264 Mg\n0.200118 0.400236 0.666377 Mg\n0.599764 0.799882 0.666377 Mg\n0.200118 0.799882 0.666377 Mg\n0.399901 0.199950 0.666378 Mg\n0.800050 0.199950 0.666378 Mg\n0.800050 0.600099 0.666378 Mg\n0.000000 0.000000 0.666627 Mg\n0.599982 0.199965 0.666703 Mg\n0.800035 0.400018 0.666703 Mg\n0.599982 0.400018 0.666703 Mg\n0.000000 0.399692 0.666987 Mg\n0.399654 0.399692 0.666987 Mg\n0.000000 0.600346 0.666987 Mg\n0.600308 0.600346 0.666987 Mg\n0.399654 0.000000 0.666987 Mg\n0.600308 0.000000 0.666987 Mg\n0.000299 0.199289 0.668663 Mg\n0.198990 0.199290 0.668663 Mg\n0.000299 0.801010 0.668663 Mg\n0.800711 0.801010 0.668663 Mg\n0.800711 0.999700 0.668663 Mg\n0.198990 0.999700 0.668663 Mg\n0.266725 0.533450 0.833192 Mg\n0.466550 0.733275 0.833192 Mg\n0.266725 0.733275 0.833192 Mg\n0.666908 0.133231 0.833281 Mg\n0.466324 0.133231 0.833281 Mg\n0.466324 0.333092 0.833281 Mg\n0.866769 0.333093 0.833281 Mg\n0.866769 0.533676 0.833281 Mg\n0.666908 0.533676 0.833281 Mg\n0.666667 0.333333 0.833372 Mg\n0.066888 0.332952 0.833647 Mg\n0.266066 0.332953 0.833647 Mg\n0.066888 0.733935 0.833647 Mg\n0.667048 0.733935 0.833647 Mg\n0.667048 0.933113 0.833647 Mg\n0.266066 0.933113 0.833647 Mg\n0.066512 0.533256 0.833745 Mg\n0.466744 0.533256 0.833745 Mg\n0.466744 0.933488 0.833745 Mg\n0.266821 0.133411 0.833891 Mg\n0.866589 0.133411 0.833891 Mg\n0.866589 0.733178 0.833891 Mg\n0.064365 0.128731 0.839142 Mg\n0.064365 0.935635 0.839142 Mg\n0.871270 0.935635 0.839142 Mg\n0.000000 0.000000 0.000000 Ta\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Ta"
],
"chemical_system": "Mg-Ta",
"density": 1.8473078677441448,
"density_atomic": 0.04388584384179356,
"volume": 3417.9586597615184,
"volume_molar": 13.722285440629873,
"formula_full": "Mg149 Ta1",
"formula_reduced": "Mg149Ta",
"formula_anonymous": "AB149",
"formation_energy": 0.0099619425611077,
"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,
"spacegroup": 187
}
]
}