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{
"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-31757",
"created_at": "2022-09-04T14:49:03.330498Z",
"updated_at": "2022-09-04T14:49:03.330526Z",
"structure_string": "Mg149 Ni1\n1.0\n13.766870 -7.948309 0.000000\n0.000000 15.896619 0.000000\n0.000000 0.000000 15.563373\nMg Ni\n149 1\ndirect\n0.601949 0.000156 0.000000 Mg\n0.398207 0.000157 0.000000 Mg\n0.809594 0.001812 0.000000 Mg\n0.192219 0.001813 0.000000 Mg\n0.192219 0.190406 0.000000 Mg\n0.998188 0.190407 0.000000 Mg\n0.801043 0.198957 0.000000 Mg\n0.397914 0.198957 0.000000 Mg\n0.599839 0.199678 0.000000 Mg\n0.198326 0.396652 0.000000 Mg\n0.999843 0.398050 0.000000 Mg\n0.398207 0.398050 0.000000 Mg\n0.800321 0.400161 0.000000 Mg\n0.599839 0.400161 0.000000 Mg\n0.199666 0.599833 0.000000 Mg\n0.400167 0.599833 0.000000 Mg\n0.999843 0.601792 0.000000 Mg\n0.601949 0.601792 0.000000 Mg\n0.801043 0.602087 0.000000 Mg\n0.400167 0.800334 0.000000 Mg\n0.198326 0.801674 0.000000 Mg\n0.603348 0.801674 0.000000 Mg\n0.998188 0.807781 0.000000 Mg\n0.809594 0.807781 0.000000 Mg\n0.063650 0.127299 0.158980 Mg\n0.063650 0.936350 0.158980 Mg\n0.872700 0.936350 0.158980 Mg\n0.065827 0.330737 0.165404 Mg\n0.264911 0.330738 0.165404 Mg\n0.669263 0.735090 0.165404 Mg\n0.065827 0.735090 0.165404 Mg\n0.669263 0.934173 0.165404 Mg\n0.264911 0.934174 0.165404 Mg\n0.466717 0.533283 0.166006 Mg\n0.066566 0.533283 0.166006 Mg\n0.466717 0.933434 0.166006 Mg\n0.266230 0.532460 0.166015 Mg\n0.266230 0.733770 0.166015 Mg\n0.467541 0.733770 0.166015 Mg\n0.467002 0.133540 0.166588 Mg\n0.666538 0.133540 0.166588 Mg\n0.467002 0.333462 0.166588 Mg\n0.866460 0.333462 0.166588 Mg\n0.666538 0.532998 0.166588 Mg\n0.866460 0.532998 0.166588 Mg\n0.666666 0.333333 0.166640 Mg\n0.865970 0.134030 0.167109 Mg\n0.268059 0.134030 0.167109 Mg\n0.865970 0.731940 0.167109 Mg\n0.000000 0.000000 0.330975 Mg\n0.198668 0.199100 0.331665 Mg\n0.000432 0.199101 0.331665 Mg\n0.000432 0.801332 0.331665 Mg\n0.800900 0.801332 0.331665 Mg\n0.198668 0.999567 0.331665 Mg\n0.800900 0.999568 0.331665 Mg\n0.000213 0.399645 0.332705 Mg\n0.399433 0.399646 0.332705 Mg\n0.600354 0.600566 0.332705 Mg\n0.000213 0.600567 0.332705 Mg\n0.399433 0.999787 0.332705 Mg\n0.600354 0.999787 0.332705 Mg\n0.199835 0.399669 0.332797 Mg\n0.199835 0.800165 0.332797 Mg\n0.600330 0.800165 0.332797 Mg\n0.200013 0.600006 0.333029 Mg\n0.399994 0.600007 0.333029 Mg\n0.399994 0.799987 0.333029 Mg\n0.599921 0.199840 0.333358 Mg\n0.800159 0.400080 0.333358 Mg\n0.599921 0.400080 0.333358 Mg\n0.800104 0.199896 0.333586 Mg\n0.399792 0.199896 0.333586 Mg\n0.800104 0.600208 0.333586 Mg\n0.066454 0.132909 0.500000 Mg\n0.866959 0.133041 0.500000 Mg\n0.266082 0.133041 0.500000 Mg\n0.466505 0.133155 0.500000 Mg\n0.666650 0.133156 0.500000 Mg\n0.266330 0.332655 0.500000 Mg\n0.066325 0.332655 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.866845 0.333350 0.500000 Mg\n0.466505 0.333350 0.500000 Mg\n0.266485 0.532969 0.500000 Mg\n0.066502 0.533251 0.500000 Mg\n0.466749 0.533251 0.500000 Mg\n0.666650 0.533495 0.500000 Mg\n0.866845 0.533495 0.500000 Mg\n0.266485 0.733515 0.500000 Mg\n0.467031 0.733515 0.500000 Mg\n0.066325 0.733670 0.500000 Mg\n0.667345 0.733670 0.500000 Mg\n0.866959 0.733918 0.500000 Mg\n0.466749 0.933497 0.500000 Mg\n0.867091 0.933546 0.500000 Mg\n0.066454 0.933546 0.500000 Mg\n0.266330 0.933675 0.500000 Mg\n0.667345 0.933675 0.500000 Mg\n0.800104 0.199896 0.666413 Mg\n0.399792 0.199896 0.666413 Mg\n0.800104 0.600208 0.666413 Mg\n0.599921 0.199840 0.666641 Mg\n0.800159 0.400080 0.666641 Mg\n0.599921 0.400080 0.666641 Mg\n0.200013 0.600006 0.666970 Mg\n0.399994 0.600007 0.666970 Mg\n0.399994 0.799987 0.666970 Mg\n0.199835 0.399669 0.667203 Mg\n0.199835 0.800165 0.667203 Mg\n0.600330 0.800165 0.667203 Mg\n0.000213 0.399645 0.667295 Mg\n0.399433 0.399646 0.667295 Mg\n0.600354 0.600566 0.667295 Mg\n0.000213 0.600567 0.667295 Mg\n0.399433 0.999787 0.667295 Mg\n0.600354 0.999787 0.667295 Mg\n0.198668 0.199100 0.668335 Mg\n0.000432 0.199101 0.668335 Mg\n0.000432 0.801332 0.668335 Mg\n0.800900 0.801332 0.668335 Mg\n0.198668 0.999567 0.668335 Mg\n0.800900 0.999568 0.668335 Mg\n0.000000 0.000000 0.669025 Mg\n0.865970 0.134030 0.832891 Mg\n0.268059 0.134030 0.832891 Mg\n0.865970 0.731940 0.832891 Mg\n0.666666 0.333333 0.833360 Mg\n0.467002 0.133540 0.833412 Mg\n0.666538 0.133540 0.833412 Mg\n0.467002 0.333462 0.833412 Mg\n0.866460 0.333462 0.833412 Mg\n0.666538 0.532998 0.833412 Mg\n0.866460 0.532998 0.833412 Mg\n0.266230 0.532460 0.833984 Mg\n0.266230 0.733770 0.833984 Mg\n0.467541 0.733770 0.833984 Mg\n0.466717 0.533283 0.833994 Mg\n0.066566 0.533283 0.833994 Mg\n0.466717 0.933434 0.833994 Mg\n0.065827 0.330737 0.834596 Mg\n0.264911 0.330738 0.834596 Mg\n0.669263 0.735090 0.834596 Mg\n0.065827 0.735090 0.834596 Mg\n0.669263 0.934173 0.834596 Mg\n0.264911 0.934174 0.834596 Mg\n0.063650 0.127299 0.841020 Mg\n0.063650 0.936350 0.841020 Mg\n0.872700 0.936350 0.841020 Mg\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Ni"
],
"chemical_system": "Mg-Ni",
"density": 1.7941946035356902,
"density_atomic": 0.044040024922941456,
"volume": 3405.992622902935,
"volume_molar": 13.674244668428717,
"formula_full": "Mg149 Ni1",
"formula_reduced": "Mg149Ni",
"formula_anonymous": "AB149",
"formation_energy": 0.0011104992277743,
"spacegroup": 187
},
{
"id": "oqmd-31759",
"created_at": "2022-09-04T14:49:03.663448Z",
"updated_at": "2022-09-04T14:49:03.663473Z",
"structure_string": "Mg149 O1\n1.0\n13.768792 -7.949419 0.000000\n0.000000 15.898838 0.000000\n0.000000 0.000000 15.558590\nMg O\n149 1\ndirect\n0.807895 0.001663 0.000000 Mg\n0.193768 0.001664 0.000000 Mg\n0.193768 0.192104 0.000000 Mg\n0.998337 0.192105 0.000000 Mg\n0.800953 0.199047 0.000000 Mg\n0.398094 0.199047 0.000000 Mg\n0.600062 0.200124 0.000000 Mg\n0.198429 0.396859 0.000000 Mg\n0.000312 0.399480 0.000000 Mg\n0.399169 0.399480 0.000000 Mg\n0.799876 0.399938 0.000000 Mg\n0.600062 0.399938 0.000000 Mg\n0.399908 0.600091 0.000000 Mg\n0.200184 0.600092 0.000000 Mg\n0.600520 0.600831 0.000000 Mg\n0.000312 0.600832 0.000000 Mg\n0.800953 0.601905 0.000000 Mg\n0.399908 0.799816 0.000000 Mg\n0.198429 0.801570 0.000000 Mg\n0.603141 0.801570 0.000000 Mg\n0.998337 0.806232 0.000000 Mg\n0.807895 0.806232 0.000000 Mg\n0.600520 0.999688 0.000000 Mg\n0.399169 0.999689 0.000000 Mg\n0.064054 0.128107 0.160178 Mg\n0.064054 0.935946 0.160178 Mg\n0.871893 0.935946 0.160178 Mg\n0.265063 0.330928 0.165531 Mg\n0.065866 0.330929 0.165531 Mg\n0.065866 0.734937 0.165531 Mg\n0.669072 0.734937 0.165531 Mg\n0.669072 0.934134 0.165531 Mg\n0.265063 0.934135 0.165531 Mg\n0.266207 0.532414 0.165856 Mg\n0.266207 0.733793 0.165856 Mg\n0.467586 0.733793 0.165856 Mg\n0.666666 0.333333 0.166150 Mg\n0.466330 0.133187 0.166205 Mg\n0.666857 0.133187 0.166205 Mg\n0.466330 0.333143 0.166205 Mg\n0.866814 0.333144 0.166205 Mg\n0.866814 0.533670 0.166205 Mg\n0.666857 0.533671 0.166205 Mg\n0.066530 0.533265 0.166331 Mg\n0.466734 0.533265 0.166331 Mg\n0.466734 0.933469 0.166331 Mg\n0.866936 0.133064 0.166851 Mg\n0.266129 0.133064 0.166851 Mg\n0.866936 0.733872 0.166851 Mg\n0.000000 0.000000 0.329352 Mg\n0.199049 0.199513 0.332553 Mg\n0.000464 0.199513 0.332553 Mg\n0.800487 0.800951 0.332553 Mg\n0.000464 0.800951 0.332553 Mg\n0.800487 0.999536 0.332553 Mg\n0.199049 0.999536 0.332553 Mg\n0.199786 0.399572 0.332641 Mg\n0.600427 0.800214 0.332641 Mg\n0.199786 0.800214 0.332641 Mg\n0.399634 0.399818 0.332891 Mg\n0.000184 0.399818 0.332891 Mg\n0.600182 0.600366 0.332891 Mg\n0.000184 0.600366 0.332891 Mg\n0.600182 0.999816 0.332891 Mg\n0.399634 0.999816 0.332891 Mg\n0.400002 0.599998 0.332925 Mg\n0.199996 0.599998 0.332925 Mg\n0.400002 0.800005 0.332925 Mg\n0.599944 0.199887 0.332930 Mg\n0.800113 0.400057 0.332930 Mg\n0.599944 0.400057 0.332930 Mg\n0.399391 0.199695 0.333004 Mg\n0.800305 0.199696 0.333004 Mg\n0.800305 0.600609 0.333004 Mg\n0.066337 0.132674 0.500000 Mg\n0.266424 0.133212 0.500000 Mg\n0.866788 0.133212 0.500000 Mg\n0.666755 0.133409 0.500000 Mg\n0.466654 0.133409 0.500000 Mg\n0.266360 0.332843 0.500000 Mg\n0.066484 0.332844 0.500000 Mg\n0.466654 0.333245 0.500000 Mg\n0.866592 0.333245 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.266617 0.533233 0.500000 Mg\n0.466655 0.533345 0.500000 Mg\n0.066691 0.533345 0.500000 Mg\n0.666755 0.533346 0.500000 Mg\n0.866592 0.533347 0.500000 Mg\n0.466767 0.733384 0.500000 Mg\n0.266617 0.733384 0.500000 Mg\n0.866788 0.733577 0.500000 Mg\n0.066484 0.733640 0.500000 Mg\n0.667157 0.733640 0.500000 Mg\n0.466655 0.933309 0.500000 Mg\n0.266360 0.933516 0.500000 Mg\n0.667157 0.933516 0.500000 Mg\n0.066337 0.933663 0.500000 Mg\n0.867327 0.933663 0.500000 Mg\n0.399391 0.199695 0.666996 Mg\n0.800305 0.199696 0.666996 Mg\n0.800305 0.600609 0.666996 Mg\n0.599944 0.199887 0.667070 Mg\n0.800113 0.400057 0.667070 Mg\n0.599944 0.400057 0.667070 Mg\n0.400002 0.599998 0.667075 Mg\n0.199996 0.599998 0.667075 Mg\n0.400002 0.800005 0.667075 Mg\n0.399634 0.399818 0.667109 Mg\n0.000184 0.399818 0.667109 Mg\n0.600182 0.600366 0.667109 Mg\n0.000184 0.600366 0.667109 Mg\n0.600182 0.999816 0.667109 Mg\n0.399634 0.999816 0.667109 Mg\n0.199786 0.399572 0.667359 Mg\n0.600427 0.800214 0.667359 Mg\n0.199786 0.800214 0.667359 Mg\n0.199049 0.199513 0.667447 Mg\n0.000464 0.199513 0.667447 Mg\n0.800487 0.800951 0.667447 Mg\n0.000464 0.800951 0.667447 Mg\n0.800487 0.999536 0.667447 Mg\n0.199049 0.999536 0.667447 Mg\n0.000000 0.000000 0.670648 Mg\n0.866936 0.133064 0.833149 Mg\n0.266129 0.133064 0.833149 Mg\n0.866936 0.733872 0.833149 Mg\n0.066530 0.533265 0.833669 Mg\n0.466734 0.533265 0.833669 Mg\n0.466734 0.933469 0.833669 Mg\n0.466330 0.133187 0.833795 Mg\n0.666857 0.133187 0.833795 Mg\n0.466330 0.333143 0.833795 Mg\n0.866814 0.333144 0.833795 Mg\n0.866814 0.533670 0.833795 Mg\n0.666857 0.533671 0.833795 Mg\n0.666666 0.333333 0.833850 Mg\n0.266207 0.532414 0.834144 Mg\n0.266207 0.733793 0.834144 Mg\n0.467586 0.733793 0.834144 Mg\n0.265063 0.330928 0.834469 Mg\n0.065866 0.330929 0.834469 Mg\n0.065866 0.734937 0.834469 Mg\n0.669072 0.734937 0.834469 Mg\n0.669072 0.934134 0.834469 Mg\n0.265063 0.934135 0.834469 Mg\n0.064054 0.128107 0.839822 Mg\n0.064054 0.935946 0.839822 Mg\n0.871893 0.935946 0.839822 Mg\n0.000000 0.000000 0.000000 O\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"O"
],
"chemical_system": "Mg-O",
"density": 1.7734297974875604,
"density_atomic": 0.04404126646776694,
"volume": 3405.896606306326,
"volume_molar": 13.673859184788663,
"formula_full": "Mg149 O1",
"formula_reduced": "Mg149O",
"formula_anonymous": "AB149",
"formation_energy": -0.0034410786114172,
"spacegroup": 187
},
{
"id": "oqmd-31717",
"created_at": "2022-09-04T14:49:01.155542Z",
"updated_at": "2022-09-04T14:49:01.155576Z",
"structure_string": "Mg149 B1\n1.0\n13.757037 -7.942633 0.000000\n0.000000 15.885265 0.000000\n0.000000 0.000000 15.584184\nB Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 B\n0.192582 0.001649 0.000000 Mg\n0.809067 0.001649 0.000000 Mg\n0.192582 0.190934 0.000000 Mg\n0.998352 0.190934 0.000000 Mg\n0.397887 0.198943 0.000000 Mg\n0.801057 0.198944 0.000000 Mg\n0.599886 0.199771 0.000000 Mg\n0.198189 0.396379 0.000000 Mg\n0.398690 0.398701 0.000000 Mg\n0.000000 0.398701 0.000000 Mg\n0.800229 0.400115 0.000000 Mg\n0.599886 0.400115 0.000000 Mg\n0.400178 0.599821 0.000000 Mg\n0.199643 0.599821 0.000000 Mg\n0.000000 0.601310 0.000000 Mg\n0.601300 0.601311 0.000000 Mg\n0.801057 0.602113 0.000000 Mg\n0.400178 0.800357 0.000000 Mg\n0.198189 0.801810 0.000000 Mg\n0.603621 0.801810 0.000000 Mg\n0.809067 0.807418 0.000000 Mg\n0.998352 0.807419 0.000000 Mg\n0.398690 0.000000 0.000000 Mg\n0.601300 0.000000 0.000000 Mg\n0.063791 0.127581 0.159516 Mg\n0.872419 0.936209 0.159516 Mg\n0.063791 0.936209 0.159516 Mg\n0.065751 0.330635 0.165483 Mg\n0.264883 0.330635 0.165483 Mg\n0.065751 0.735117 0.165483 Mg\n0.669366 0.735117 0.165483 Mg\n0.669366 0.934249 0.165483 Mg\n0.264883 0.934249 0.165483 Mg\n0.266145 0.532289 0.165931 Mg\n0.266145 0.733855 0.165931 Mg\n0.467710 0.733855 0.165931 Mg\n0.066490 0.533245 0.166068 Mg\n0.466755 0.533245 0.166068 Mg\n0.466755 0.933509 0.166068 Mg\n0.466635 0.133366 0.166419 Mg\n0.666731 0.133366 0.166419 Mg\n0.866634 0.333269 0.166419 Mg\n0.466635 0.333269 0.166419 Mg\n0.866634 0.533364 0.166419 Mg\n0.666731 0.533365 0.166419 Mg\n0.666667 0.333333 0.166423 Mg\n0.866381 0.133619 0.167051 Mg\n0.267238 0.133619 0.167051 Mg\n0.866381 0.732763 0.167051 Mg\n0.000000 0.000000 0.330591 Mg\n0.000375 0.199135 0.332264 Mg\n0.198761 0.199136 0.332264 Mg\n0.000375 0.801239 0.332264 Mg\n0.800864 0.801239 0.332264 Mg\n0.800864 0.999625 0.332264 Mg\n0.198761 0.999625 0.332264 Mg\n0.199731 0.399462 0.332621 Mg\n0.199731 0.800269 0.332621 Mg\n0.600538 0.800269 0.332621 Mg\n0.000196 0.399584 0.332746 Mg\n0.399388 0.399584 0.332746 Mg\n0.000196 0.600612 0.332746 Mg\n0.600416 0.600612 0.332746 Mg\n0.600416 0.999803 0.332746 Mg\n0.399388 0.999804 0.332746 Mg\n0.399999 0.600000 0.332962 Mg\n0.200002 0.600001 0.332962 Mg\n0.399999 0.799998 0.332962 Mg\n0.599909 0.199818 0.333133 Mg\n0.599909 0.400091 0.333133 Mg\n0.800182 0.400091 0.333133 Mg\n0.800260 0.199739 0.333282 Mg\n0.399479 0.199740 0.333282 Mg\n0.800260 0.600521 0.333282 Mg\n0.066336 0.132672 0.500000 Mg\n0.266174 0.133087 0.500000 Mg\n0.866913 0.133087 0.500000 Mg\n0.666628 0.133245 0.500000 Mg\n0.466617 0.133245 0.500000 Mg\n0.266230 0.332579 0.500000 Mg\n0.066349 0.332579 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866755 0.333372 0.500000 Mg\n0.466617 0.333372 0.500000 Mg\n0.266520 0.533041 0.500000 Mg\n0.066571 0.533285 0.500000 Mg\n0.466715 0.533286 0.500000 Mg\n0.666628 0.533383 0.500000 Mg\n0.866755 0.533383 0.500000 Mg\n0.466959 0.733479 0.500000 Mg\n0.266520 0.733479 0.500000 Mg\n0.066349 0.733770 0.500000 Mg\n0.667421 0.733770 0.500000 Mg\n0.866913 0.733825 0.500000 Mg\n0.466715 0.933429 0.500000 Mg\n0.667421 0.933652 0.500000 Mg\n0.266230 0.933652 0.500000 Mg\n0.066336 0.933664 0.500000 Mg\n0.867328 0.933664 0.500000 Mg\n0.800260 0.199739 0.666718 Mg\n0.399479 0.199740 0.666718 Mg\n0.800260 0.600521 0.666718 Mg\n0.599909 0.199818 0.666867 Mg\n0.599909 0.400091 0.666867 Mg\n0.800182 0.400091 0.666867 Mg\n0.399999 0.600000 0.667038 Mg\n0.200002 0.600001 0.667038 Mg\n0.399999 0.799998 0.667038 Mg\n0.000196 0.399584 0.667254 Mg\n0.399388 0.399584 0.667254 Mg\n0.000196 0.600612 0.667254 Mg\n0.600416 0.600612 0.667254 Mg\n0.600416 0.999803 0.667254 Mg\n0.399388 0.999804 0.667254 Mg\n0.199731 0.399462 0.667379 Mg\n0.199731 0.800269 0.667379 Mg\n0.600538 0.800269 0.667379 Mg\n0.000375 0.199135 0.667736 Mg\n0.198761 0.199136 0.667736 Mg\n0.000375 0.801239 0.667736 Mg\n0.800864 0.801239 0.667736 Mg\n0.800864 0.999625 0.667736 Mg\n0.198761 0.999625 0.667736 Mg\n0.000000 0.000000 0.669409 Mg\n0.866381 0.133619 0.832949 Mg\n0.267238 0.133619 0.832949 Mg\n0.866381 0.732763 0.832949 Mg\n0.666667 0.333333 0.833577 Mg\n0.466635 0.133366 0.833581 Mg\n0.666731 0.133366 0.833581 Mg\n0.866634 0.333269 0.833581 Mg\n0.466635 0.333269 0.833581 Mg\n0.866634 0.533364 0.833581 Mg\n0.666731 0.533365 0.833581 Mg\n0.066490 0.533245 0.833931 Mg\n0.466755 0.533245 0.833931 Mg\n0.466755 0.933509 0.833931 Mg\n0.266145 0.532289 0.834069 Mg\n0.266145 0.733855 0.834069 Mg\n0.467710 0.733855 0.834069 Mg\n0.065751 0.330635 0.834518 Mg\n0.264883 0.330635 0.834518 Mg\n0.065751 0.735117 0.834518 Mg\n0.669366 0.735117 0.834518 Mg\n0.669366 0.934249 0.834518 Mg\n0.264883 0.934249 0.834518 Mg\n0.063791 0.127581 0.840484 Mg\n0.872419 0.936209 0.840484 Mg\n0.063791 0.936209 0.840484 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"B",
"Mg"
],
"chemical_system": "B-Mg",
"density": 1.7710144740378013,
"density_atomic": 0.04404410834893812,
"volume": 3405.6768458480196,
"volume_molar": 13.67297689917973,
"formula_full": "Mg149 B1",
"formula_reduced": "Mg149B",
"formula_anonymous": "AB149",
"formation_energy": 0.0195602923611078,
"spacegroup": 187
},
{
"id": "oqmd-31767",
"created_at": "2022-09-04T14:49:01.444348Z",
"updated_at": "2022-09-04T14:49:01.444374Z",
"structure_string": "Mg149 Pt1\n1.0\n13.762261 -7.945649 0.000000\n0.000000 15.891297 0.000000\n0.000000 0.000000 15.565053\nMg Pt\n149 1\ndirect\n0.601778 0.000158 0.000000 Mg\n0.398381 0.000158 0.000000 Mg\n0.191812 0.001982 0.000000 Mg\n0.810171 0.001982 0.000000 Mg\n0.191812 0.189829 0.000000 Mg\n0.998018 0.189830 0.000000 Mg\n0.801094 0.198905 0.000000 Mg\n0.397811 0.198906 0.000000 Mg\n0.599863 0.199726 0.000000 Mg\n0.198259 0.396517 0.000000 Mg\n0.999842 0.398222 0.000000 Mg\n0.398381 0.398223 0.000000 Mg\n0.800274 0.400137 0.000000 Mg\n0.599863 0.400137 0.000000 Mg\n0.400194 0.599806 0.000000 Mg\n0.199612 0.599806 0.000000 Mg\n0.999842 0.601619 0.000000 Mg\n0.601778 0.601619 0.000000 Mg\n0.801094 0.602189 0.000000 Mg\n0.400194 0.800389 0.000000 Mg\n0.603483 0.801742 0.000000 Mg\n0.198259 0.801742 0.000000 Mg\n0.998018 0.808188 0.000000 Mg\n0.810171 0.808188 0.000000 Mg\n0.063545 0.127089 0.158601 Mg\n0.872910 0.936455 0.158601 Mg\n0.063545 0.936456 0.158601 Mg\n0.264820 0.330609 0.165383 Mg\n0.065789 0.330609 0.165383 Mg\n0.669391 0.735180 0.165383 Mg\n0.065789 0.735180 0.165383 Mg\n0.669391 0.934211 0.165383 Mg\n0.264820 0.934211 0.165383 Mg\n0.066638 0.533319 0.166064 Mg\n0.466681 0.533319 0.166064 Mg\n0.466681 0.933362 0.166064 Mg\n0.266215 0.532429 0.166098 Mg\n0.266215 0.733785 0.166098 Mg\n0.467571 0.733785 0.166098 Mg\n0.467087 0.133553 0.166614 Mg\n0.666466 0.133553 0.166614 Mg\n0.866446 0.333534 0.166614 Mg\n0.467087 0.333534 0.166614 Mg\n0.866446 0.532912 0.166614 Mg\n0.666466 0.532913 0.166614 Mg\n0.666667 0.333333 0.166709 Mg\n0.865715 0.134286 0.167493 Mg\n0.268571 0.134286 0.167493 Mg\n0.865715 0.731429 0.167493 Mg\n0.000000 0.000000 0.331017 Mg\n0.000402 0.199153 0.331761 Mg\n0.198751 0.199154 0.331761 Mg\n0.000402 0.801248 0.331761 Mg\n0.800847 0.801248 0.331761 Mg\n0.800847 0.999598 0.331761 Mg\n0.198751 0.999598 0.331761 Mg\n0.000179 0.399621 0.332730 Mg\n0.399442 0.399621 0.332730 Mg\n0.000179 0.600559 0.332730 Mg\n0.600379 0.600559 0.332730 Mg\n0.600379 0.999820 0.332730 Mg\n0.399442 0.999820 0.332730 Mg\n0.199831 0.399660 0.332792 Mg\n0.199831 0.800170 0.332792 Mg\n0.600340 0.800170 0.332792 Mg\n0.200039 0.600020 0.333110 Mg\n0.399981 0.600020 0.333110 Mg\n0.399981 0.799961 0.333110 Mg\n0.599946 0.199892 0.333381 Mg\n0.599946 0.400054 0.333381 Mg\n0.800108 0.400054 0.333381 Mg\n0.399897 0.199949 0.333579 Mg\n0.800051 0.199949 0.333579 Mg\n0.800051 0.600102 0.333579 Mg\n0.066440 0.132881 0.500000 Mg\n0.866927 0.133072 0.500000 Mg\n0.266145 0.133073 0.500000 Mg\n0.466580 0.133165 0.500000 Mg\n0.666585 0.133165 0.500000 Mg\n0.266434 0.332801 0.500000 Mg\n0.066367 0.332801 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.466580 0.333415 0.500000 Mg\n0.866835 0.333416 0.500000 Mg\n0.266519 0.533038 0.500000 Mg\n0.466737 0.533263 0.500000 Mg\n0.066526 0.533263 0.500000 Mg\n0.666585 0.533419 0.500000 Mg\n0.866835 0.533419 0.500000 Mg\n0.266519 0.733481 0.500000 Mg\n0.466962 0.733481 0.500000 Mg\n0.066367 0.733566 0.500000 Mg\n0.667199 0.733566 0.500000 Mg\n0.866927 0.733855 0.500000 Mg\n0.466737 0.933474 0.500000 Mg\n0.066440 0.933560 0.500000 Mg\n0.867119 0.933560 0.500000 Mg\n0.266434 0.933633 0.500000 Mg\n0.667199 0.933633 0.500000 Mg\n0.399897 0.199949 0.666421 Mg\n0.800051 0.199949 0.666421 Mg\n0.800051 0.600102 0.666421 Mg\n0.599946 0.199892 0.666618 Mg\n0.599946 0.400054 0.666618 Mg\n0.800108 0.400054 0.666618 Mg\n0.200039 0.600020 0.666889 Mg\n0.399981 0.600020 0.666889 Mg\n0.399981 0.799961 0.666889 Mg\n0.199831 0.399660 0.667207 Mg\n0.199831 0.800170 0.667207 Mg\n0.600340 0.800170 0.667207 Mg\n0.000179 0.399621 0.667270 Mg\n0.399442 0.399621 0.667270 Mg\n0.000179 0.600559 0.667270 Mg\n0.600379 0.600559 0.667270 Mg\n0.600379 0.999820 0.667270 Mg\n0.399442 0.999820 0.667270 Mg\n0.000402 0.199153 0.668239 Mg\n0.198751 0.199154 0.668239 Mg\n0.000402 0.801248 0.668239 Mg\n0.800847 0.801248 0.668239 Mg\n0.800847 0.999598 0.668239 Mg\n0.198751 0.999598 0.668239 Mg\n0.000000 0.000000 0.668983 Mg\n0.865715 0.134286 0.832507 Mg\n0.268571 0.134286 0.832507 Mg\n0.865715 0.731429 0.832507 Mg\n0.666667 0.333333 0.833292 Mg\n0.467087 0.133553 0.833386 Mg\n0.666466 0.133553 0.833386 Mg\n0.866446 0.333534 0.833386 Mg\n0.467087 0.333534 0.833386 Mg\n0.866446 0.532912 0.833386 Mg\n0.666466 0.532913 0.833386 Mg\n0.266215 0.532429 0.833901 Mg\n0.266215 0.733785 0.833901 Mg\n0.467571 0.733785 0.833901 Mg\n0.066638 0.533319 0.833935 Mg\n0.466681 0.533319 0.833935 Mg\n0.466681 0.933362 0.833935 Mg\n0.264820 0.330609 0.834616 Mg\n0.065789 0.330609 0.834616 Mg\n0.669391 0.735180 0.834616 Mg\n0.065789 0.735180 0.834616 Mg\n0.669391 0.934211 0.834616 Mg\n0.264820 0.934211 0.834616 Mg\n0.063545 0.127089 0.841399 Mg\n0.872910 0.936455 0.841399 Mg\n0.063545 0.936456 0.841399 Mg\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Pt"
],
"chemical_system": "Mg-Pt",
"density": 1.8617352681111656,
"density_atomic": 0.04406477133920486,
"volume": 3404.0798452196555,
"volume_molar": 13.666565324127852,
"formula_full": "Mg149 Pt1",
"formula_reduced": "Mg149Pt",
"formula_anonymous": "AB149",
"formation_energy": -0.0113560934388922,
"spacegroup": 187
},
{
"id": "oqmd-31771",
"created_at": "2022-09-04T14:49:01.726979Z",
"updated_at": "2022-09-04T14:49:01.727009Z",
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"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Rh"
],
"chemical_system": "Mg-Rh",
"density": 1.8167775799075567,
"density_atomic": 0.04406495972759435,
"volume": 3404.0652919527583,
"volume_molar": 13.666506896246672,
"formula_full": "Mg149 Rh1",
"formula_reduced": "Mg149Rh",
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"formation_energy": -0.0065548059055589,
"spacegroup": 187
},
{
"id": "oqmd-31783",
"created_at": "2022-09-04T14:49:01.215882Z",
"updated_at": "2022-09-04T14:49:01.215909Z",
"structure_string": "Mg149 Tc1\n1.0\n13.778317 -7.954919 0.000000\n0.000000 15.909838 0.000000\n0.000000 0.000000 15.528425\nMg Tc\n149 1\ndirect\n0.397246 0.000501 0.000000 Mg\n0.603255 0.000501 0.000000 Mg\n0.189828 0.001486 0.000000 Mg\n0.811659 0.001486 0.000000 Mg\n0.189828 0.188342 0.000000 Mg\n0.998514 0.188342 0.000000 Mg\n0.398324 0.199162 0.000000 Mg\n0.800838 0.199162 0.000000 Mg\n0.599676 0.199353 0.000000 Mg\n0.397246 0.396745 0.000000 Mg\n0.999499 0.396745 0.000000 Mg\n0.198470 0.396939 0.000000 Mg\n0.599676 0.400324 0.000000 Mg\n0.800648 0.400324 0.000000 Mg\n0.400282 0.599718 0.000000 Mg\n0.199437 0.599718 0.000000 Mg\n0.800838 0.601676 0.000000 Mg\n0.999499 0.602754 0.000000 Mg\n0.603255 0.602754 0.000000 Mg\n0.400282 0.800564 0.000000 Mg\n0.603061 0.801530 0.000000 Mg\n0.198470 0.801531 0.000000 Mg\n0.998514 0.810172 0.000000 Mg\n0.811659 0.810172 0.000000 Mg\n0.063058 0.126117 0.157420 Mg\n0.873882 0.936941 0.157420 Mg\n0.063058 0.936941 0.157420 Mg\n0.264886 0.331040 0.165592 Mg\n0.066153 0.331040 0.165592 Mg\n0.668960 0.735113 0.165592 Mg\n0.066153 0.735113 0.165592 Mg\n0.264886 0.933846 0.165592 Mg\n0.668960 0.933846 0.165592 Mg\n0.466690 0.533310 0.165972 Mg\n0.066621 0.533310 0.165972 Mg\n0.466690 0.933379 0.165972 Mg\n0.266421 0.532841 0.166468 Mg\n0.266421 0.733579 0.166468 Mg\n0.467159 0.733579 0.166468 Mg\n0.467005 0.133590 0.166793 Mg\n0.666586 0.133591 0.166793 Mg\n0.467005 0.333414 0.166793 Mg\n0.866410 0.333414 0.166793 Mg\n0.666586 0.532995 0.166793 Mg\n0.866410 0.532995 0.166793 Mg\n0.666666 0.333333 0.166898 Mg\n0.268674 0.134337 0.167081 Mg\n0.865663 0.134337 0.167081 Mg\n0.865663 0.731326 0.167081 Mg\n0.000427 0.198894 0.330734 Mg\n0.198467 0.198894 0.330734 Mg\n0.000427 0.801533 0.330734 Mg\n0.801106 0.801533 0.330734 Mg\n0.801106 0.999572 0.330734 Mg\n0.198467 0.999573 0.330734 Mg\n0.000000 0.000000 0.332074 Mg\n0.399432 0.399541 0.332774 Mg\n0.000110 0.399542 0.332774 Mg\n0.600459 0.600568 0.332774 Mg\n0.000110 0.600568 0.332774 Mg\n0.399432 0.999891 0.332774 Mg\n0.600459 0.999891 0.332774 Mg\n0.200012 0.400024 0.333155 Mg\n0.200012 0.799988 0.333155 Mg\n0.599976 0.799988 0.333155 Mg\n0.599943 0.199885 0.333562 Mg\n0.800115 0.400058 0.333562 Mg\n0.599943 0.400058 0.333562 Mg\n0.399966 0.600034 0.333590 Mg\n0.200067 0.600034 0.333590 Mg\n0.399966 0.799933 0.333590 Mg\n0.799985 0.200014 0.333714 Mg\n0.400029 0.200015 0.333714 Mg\n0.799985 0.599971 0.333714 Mg\n0.265872 0.132936 0.500000 Mg\n0.867064 0.132936 0.500000 Mg\n0.066500 0.133000 0.500000 Mg\n0.466824 0.133604 0.500000 Mg\n0.666780 0.133604 0.500000 Mg\n0.266360 0.332651 0.500000 Mg\n0.066292 0.332652 0.500000 Mg\n0.866396 0.333220 0.500000 Mg\n0.466824 0.333220 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.266490 0.532980 0.500000 Mg\n0.066312 0.533156 0.500000 Mg\n0.466844 0.533156 0.500000 Mg\n0.666780 0.533176 0.500000 Mg\n0.866396 0.533176 0.500000 Mg\n0.266490 0.733510 0.500000 Mg\n0.467019 0.733510 0.500000 Mg\n0.667349 0.733640 0.500000 Mg\n0.066292 0.733640 0.500000 Mg\n0.867064 0.734128 0.500000 Mg\n0.066500 0.933499 0.500000 Mg\n0.866999 0.933500 0.500000 Mg\n0.466844 0.933688 0.500000 Mg\n0.266360 0.933708 0.500000 Mg\n0.667349 0.933708 0.500000 Mg\n0.799985 0.200014 0.666286 Mg\n0.400029 0.200015 0.666286 Mg\n0.799985 0.599971 0.666286 Mg\n0.399966 0.600034 0.666410 Mg\n0.200067 0.600034 0.666410 Mg\n0.399966 0.799933 0.666410 Mg\n0.599943 0.199885 0.666438 Mg\n0.800115 0.400058 0.666438 Mg\n0.599943 0.400058 0.666438 Mg\n0.200012 0.400024 0.666844 Mg\n0.200012 0.799988 0.666844 Mg\n0.599976 0.799988 0.666844 Mg\n0.399432 0.399541 0.667226 Mg\n0.000110 0.399542 0.667226 Mg\n0.600459 0.600568 0.667226 Mg\n0.000110 0.600568 0.667226 Mg\n0.399432 0.999891 0.667226 Mg\n0.600459 0.999891 0.667226 Mg\n0.000000 0.000000 0.667927 Mg\n0.000427 0.198894 0.669266 Mg\n0.198467 0.198894 0.669266 Mg\n0.000427 0.801533 0.669266 Mg\n0.801106 0.801533 0.669266 Mg\n0.801106 0.999572 0.669266 Mg\n0.198467 0.999573 0.669266 Mg\n0.268674 0.134337 0.832918 Mg\n0.865663 0.134337 0.832918 Mg\n0.865663 0.731326 0.832918 Mg\n0.666666 0.333333 0.833103 Mg\n0.467005 0.133590 0.833207 Mg\n0.666586 0.133591 0.833207 Mg\n0.467005 0.333414 0.833207 Mg\n0.866410 0.333414 0.833207 Mg\n0.666586 0.532995 0.833207 Mg\n0.866410 0.532995 0.833207 Mg\n0.266421 0.532841 0.833533 Mg\n0.266421 0.733579 0.833533 Mg\n0.467159 0.733579 0.833533 Mg\n0.466690 0.533310 0.834029 Mg\n0.066621 0.533310 0.834029 Mg\n0.466690 0.933379 0.834029 Mg\n0.264886 0.331040 0.834407 Mg\n0.066153 0.331040 0.834407 Mg\n0.668960 0.735113 0.834407 Mg\n0.066153 0.735113 0.834407 Mg\n0.264886 0.933846 0.834407 Mg\n0.668960 0.933846 0.834407 Mg\n0.063058 0.126117 0.842580 Mg\n0.873882 0.936941 0.842580 Mg\n0.063058 0.936941 0.842580 Mg\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Tc"
],
"chemical_system": "Mg-Tc",
"density": 1.8144203151848552,
"density_atomic": 0.04406582651291844,
"volume": 3403.9983331760645,
"volume_molar": 13.666238072794425,
"formula_full": "Mg149 Tc1",
"formula_reduced": "Mg149Tc",
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"spacegroup": 187
},
{
"id": "oqmd-31770",
"created_at": "2022-09-04T14:49:03.302859Z",
"updated_at": "2022-09-04T14:49:03.302886Z",
"structure_string": "Mg149 Re1\n1.0\n13.778342 -7.954933 0.000000\n0.000000 15.909867 0.000000\n0.000000 0.000000 15.527194\nMg Re\n149 1\ndirect\n0.603354 0.000592 0.000000 Mg\n0.397239 0.000593 0.000000 Mg\n0.812577 0.001619 0.000000 Mg\n0.189042 0.001619 0.000000 Mg\n0.998381 0.187422 0.000000 Mg\n0.189042 0.187422 0.000000 Mg\n0.800807 0.199193 0.000000 Mg\n0.398387 0.199193 0.000000 Mg\n0.599684 0.199368 0.000000 Mg\n0.198310 0.396619 0.000000 Mg\n0.999408 0.396646 0.000000 Mg\n0.397239 0.396646 0.000000 Mg\n0.599684 0.400315 0.000000 Mg\n0.800632 0.400316 0.000000 Mg\n0.199385 0.599692 0.000000 Mg\n0.400308 0.599692 0.000000 Mg\n0.800807 0.601614 0.000000 Mg\n0.999408 0.602762 0.000000 Mg\n0.603354 0.602762 0.000000 Mg\n0.400308 0.800616 0.000000 Mg\n0.603381 0.801690 0.000000 Mg\n0.198310 0.801691 0.000000 Mg\n0.812577 0.810958 0.000000 Mg\n0.998381 0.810958 0.000000 Mg\n0.062792 0.125584 0.156744 Mg\n0.874416 0.937208 0.156744 Mg\n0.062792 0.937208 0.156744 Mg\n0.066008 0.330819 0.165454 Mg\n0.264811 0.330820 0.165454 Mg\n0.066008 0.735188 0.165454 Mg\n0.669181 0.735189 0.165454 Mg\n0.264811 0.933992 0.165454 Mg\n0.669181 0.933992 0.165454 Mg\n0.066583 0.533292 0.165831 Mg\n0.466709 0.533292 0.165831 Mg\n0.466709 0.933417 0.165831 Mg\n0.266352 0.532704 0.166283 Mg\n0.467296 0.733648 0.166283 Mg\n0.266352 0.733648 0.166283 Mg\n0.467091 0.133657 0.166832 Mg\n0.666566 0.133657 0.166832 Mg\n0.467091 0.333434 0.166832 Mg\n0.866343 0.333434 0.166832 Mg\n0.866343 0.532909 0.166832 Mg\n0.666566 0.532909 0.166832 Mg\n0.666667 0.333333 0.166954 Mg\n0.268944 0.134472 0.167125 Mg\n0.865528 0.134472 0.167125 Mg\n0.865528 0.731056 0.167125 Mg\n0.000384 0.198768 0.330650 Mg\n0.198385 0.198769 0.330650 Mg\n0.801231 0.801615 0.330650 Mg\n0.000384 0.801615 0.330650 Mg\n0.801231 0.999616 0.330650 Mg\n0.198385 0.999616 0.330650 Mg\n0.000000 0.000000 0.332110 Mg\n0.000210 0.399533 0.332661 Mg\n0.399324 0.399533 0.332661 Mg\n0.000210 0.600676 0.332661 Mg\n0.600467 0.600677 0.332661 Mg\n0.399324 0.999791 0.332661 Mg\n0.600467 0.999791 0.332661 Mg\n0.199918 0.399836 0.332990 Mg\n0.600164 0.800082 0.332990 Mg\n0.199918 0.800082 0.332990 Mg\n0.200095 0.600047 0.333406 Mg\n0.399952 0.600047 0.333406 Mg\n0.399952 0.799905 0.333406 Mg\n0.599910 0.199819 0.333639 Mg\n0.599910 0.400090 0.333639 Mg\n0.800180 0.400090 0.333639 Mg\n0.399993 0.199996 0.333822 Mg\n0.800003 0.199997 0.333822 Mg\n0.800003 0.600006 0.333822 Mg\n0.867157 0.132843 0.500000 Mg\n0.265686 0.132843 0.500000 Mg\n0.066449 0.132898 0.500000 Mg\n0.466696 0.133485 0.500000 Mg\n0.666789 0.133485 0.500000 Mg\n0.266272 0.332522 0.500000 Mg\n0.066250 0.332522 0.500000 Mg\n0.466696 0.333211 0.500000 Mg\n0.866515 0.333211 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266430 0.532860 0.500000 Mg\n0.066285 0.533142 0.500000 Mg\n0.466857 0.533143 0.500000 Mg\n0.866515 0.533304 0.500000 Mg\n0.666789 0.533304 0.500000 Mg\n0.467140 0.733570 0.500000 Mg\n0.266430 0.733570 0.500000 Mg\n0.066250 0.733728 0.500000 Mg\n0.667478 0.733728 0.500000 Mg\n0.867157 0.734315 0.500000 Mg\n0.066449 0.933551 0.500000 Mg\n0.867102 0.933551 0.500000 Mg\n0.466857 0.933715 0.500000 Mg\n0.266272 0.933750 0.500000 Mg\n0.667478 0.933750 0.500000 Mg\n0.399993 0.199996 0.666178 Mg\n0.800003 0.199997 0.666178 Mg\n0.800003 0.600006 0.666178 Mg\n0.599910 0.199819 0.666361 Mg\n0.599910 0.400090 0.666361 Mg\n0.800180 0.400090 0.666361 Mg\n0.200095 0.600047 0.666594 Mg\n0.399952 0.600047 0.666594 Mg\n0.399952 0.799905 0.666594 Mg\n0.199918 0.399836 0.667010 Mg\n0.600164 0.800082 0.667010 Mg\n0.199918 0.800082 0.667010 Mg\n0.000210 0.399533 0.667340 Mg\n0.399324 0.399533 0.667340 Mg\n0.000210 0.600676 0.667340 Mg\n0.600467 0.600677 0.667340 Mg\n0.399324 0.999791 0.667340 Mg\n0.600467 0.999791 0.667340 Mg\n0.000000 0.000000 0.667891 Mg\n0.000384 0.198768 0.669350 Mg\n0.198385 0.198769 0.669350 Mg\n0.801231 0.801615 0.669350 Mg\n0.000384 0.801615 0.669350 Mg\n0.801231 0.999616 0.669350 Mg\n0.198385 0.999616 0.669350 Mg\n0.268944 0.134472 0.832874 Mg\n0.865528 0.134472 0.832874 Mg\n0.865528 0.731056 0.832874 Mg\n0.666667 0.333333 0.833046 Mg\n0.467091 0.133657 0.833168 Mg\n0.666566 0.133657 0.833168 Mg\n0.467091 0.333434 0.833168 Mg\n0.866343 0.333434 0.833168 Mg\n0.866343 0.532909 0.833168 Mg\n0.666566 0.532909 0.833168 Mg\n0.266352 0.532704 0.833717 Mg\n0.467296 0.733648 0.833717 Mg\n0.266352 0.733648 0.833717 Mg\n0.066583 0.533292 0.834169 Mg\n0.466709 0.533292 0.834169 Mg\n0.466709 0.933417 0.834169 Mg\n0.066008 0.330819 0.834547 Mg\n0.264811 0.330820 0.834547 Mg\n0.066008 0.735188 0.834547 Mg\n0.669181 0.735189 0.834547 Mg\n0.264811 0.933992 0.834547 Mg\n0.669181 0.933992 0.834547 Mg\n0.062792 0.125584 0.843257 Mg\n0.874416 0.937208 0.843257 Mg\n0.062792 0.937208 0.843257 Mg\n0.000000 0.000000 0.000000 Re\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Re"
],
"chemical_system": "Mg-Re",
"density": 1.8575899720812379,
"density_atomic": 0.04406915977393768,
"volume": 3403.7408648010887,
"volume_molar": 13.665204398930857,
"formula_full": "Mg149 Re1",
"formula_reduced": "Mg149Re",
"formula_anonymous": "AB149",
"formation_energy": 0.0100611599277744,
"spacegroup": 187
},
{
"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",
"nsites": 150,
"nelements": 2,
"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-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-31760",
"created_at": "2022-09-04T14:49:01.594786Z",
"updated_at": "2022-09-04T14:49:01.594809Z",
"structure_string": "Mg149 Os1\n1.0\n13.770410 -7.950353 0.000000\n0.000000 15.900707 0.000000\n0.000000 0.000000 15.525126\nMg Os\n149 1\ndirect\n0.603105 0.000493 0.000000 Mg\n0.397387 0.000493 0.000000 Mg\n0.188661 0.002016 0.000000 Mg\n0.813356 0.002017 0.000000 Mg\n0.188661 0.186645 0.000000 Mg\n0.997984 0.186645 0.000000 Mg\n0.801113 0.198887 0.000000 Mg\n0.397774 0.198887 0.000000 Mg\n0.599753 0.199507 0.000000 Mg\n0.197977 0.395953 0.000000 Mg\n0.397387 0.396894 0.000000 Mg\n0.999507 0.396894 0.000000 Mg\n0.800493 0.400246 0.000000 Mg\n0.599753 0.400246 0.000000 Mg\n0.199385 0.599693 0.000000 Mg\n0.400307 0.599693 0.000000 Mg\n0.801113 0.602226 0.000000 Mg\n0.999507 0.602612 0.000000 Mg\n0.603105 0.602613 0.000000 Mg\n0.400307 0.800614 0.000000 Mg\n0.604047 0.802023 0.000000 Mg\n0.197977 0.802024 0.000000 Mg\n0.813356 0.811339 0.000000 Mg\n0.997984 0.811339 0.000000 Mg\n0.062570 0.125140 0.156059 Mg\n0.874860 0.937430 0.156059 Mg\n0.062570 0.937430 0.156059 Mg\n0.264427 0.330178 0.165161 Mg\n0.065752 0.330178 0.165161 Mg\n0.669822 0.735573 0.165161 Mg\n0.065752 0.735573 0.165161 Mg\n0.264427 0.934248 0.165161 Mg\n0.669822 0.934248 0.165161 Mg\n0.066606 0.533303 0.165783 Mg\n0.466697 0.533303 0.165783 Mg\n0.466697 0.933394 0.165783 Mg\n0.266229 0.532457 0.166078 Mg\n0.467543 0.733771 0.166078 Mg\n0.266229 0.733771 0.166078 Mg\n0.467247 0.133722 0.166763 Mg\n0.666475 0.133722 0.166763 Mg\n0.467247 0.333525 0.166763 Mg\n0.866278 0.333525 0.166763 Mg\n0.666475 0.532753 0.166763 Mg\n0.866278 0.532753 0.166763 Mg\n0.666666 0.333333 0.166916 Mg\n0.269325 0.134662 0.167422 Mg\n0.865337 0.134662 0.167422 Mg\n0.865337 0.730675 0.167422 Mg\n0.198293 0.198731 0.330726 Mg\n0.000438 0.198731 0.330726 Mg\n0.000438 0.801707 0.330726 Mg\n0.801270 0.801707 0.330726 Mg\n0.801270 0.999562 0.330726 Mg\n0.198293 0.999562 0.330726 Mg\n0.000000 0.000000 0.331481 Mg\n0.000243 0.399510 0.332571 Mg\n0.399268 0.399510 0.332571 Mg\n0.600490 0.600732 0.332571 Mg\n0.000243 0.600732 0.332571 Mg\n0.600490 0.999757 0.332571 Mg\n0.399268 0.999757 0.332571 Mg\n0.199853 0.399706 0.332766 Mg\n0.600294 0.800147 0.332766 Mg\n0.199853 0.800147 0.332766 Mg\n0.399953 0.600047 0.333214 Mg\n0.200095 0.600047 0.333214 Mg\n0.399953 0.799905 0.333214 Mg\n0.599904 0.199809 0.333613 Mg\n0.599904 0.400095 0.333613 Mg\n0.800190 0.400095 0.333613 Mg\n0.800012 0.199987 0.333781 Mg\n0.399975 0.199987 0.333781 Mg\n0.800012 0.600025 0.333781 Mg\n0.066426 0.132853 0.500000 Mg\n0.265752 0.132876 0.500000 Mg\n0.867124 0.132876 0.500000 Mg\n0.466590 0.133242 0.500000 Mg\n0.666652 0.133242 0.500000 Mg\n0.266291 0.332560 0.500000 Mg\n0.066270 0.332560 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.866757 0.333348 0.500000 Mg\n0.466590 0.333348 0.500000 Mg\n0.266448 0.532896 0.500000 Mg\n0.466778 0.533222 0.500000 Mg\n0.066445 0.533222 0.500000 Mg\n0.866757 0.533409 0.500000 Mg\n0.666652 0.533409 0.500000 Mg\n0.467104 0.733552 0.500000 Mg\n0.266448 0.733552 0.500000 Mg\n0.066270 0.733709 0.500000 Mg\n0.667440 0.733710 0.500000 Mg\n0.867124 0.734247 0.500000 Mg\n0.466778 0.933555 0.500000 Mg\n0.867146 0.933573 0.500000 Mg\n0.066426 0.933573 0.500000 Mg\n0.266291 0.933730 0.500000 Mg\n0.667440 0.933730 0.500000 Mg\n0.800012 0.199987 0.666219 Mg\n0.399975 0.199987 0.666219 Mg\n0.800012 0.600025 0.666219 Mg\n0.599904 0.199809 0.666387 Mg\n0.599904 0.400095 0.666387 Mg\n0.800190 0.400095 0.666387 Mg\n0.399953 0.600047 0.666786 Mg\n0.200095 0.600047 0.666786 Mg\n0.399953 0.799905 0.666786 Mg\n0.199853 0.399706 0.667233 Mg\n0.600294 0.800147 0.667233 Mg\n0.199853 0.800147 0.667233 Mg\n0.000243 0.399510 0.667429 Mg\n0.399268 0.399510 0.667429 Mg\n0.600490 0.600732 0.667429 Mg\n0.000243 0.600732 0.667429 Mg\n0.600490 0.999757 0.667429 Mg\n0.399268 0.999757 0.667429 Mg\n0.000000 0.000000 0.668519 Mg\n0.198293 0.198731 0.669274 Mg\n0.000438 0.198731 0.669274 Mg\n0.000438 0.801707 0.669274 Mg\n0.801270 0.801707 0.669274 Mg\n0.801270 0.999562 0.669274 Mg\n0.198293 0.999562 0.669274 Mg\n0.269325 0.134662 0.832579 Mg\n0.865337 0.134662 0.832579 Mg\n0.865337 0.730675 0.832579 Mg\n0.666666 0.333333 0.833084 Mg\n0.467247 0.133722 0.833237 Mg\n0.666475 0.133722 0.833237 Mg\n0.467247 0.333525 0.833237 Mg\n0.866278 0.333525 0.833237 Mg\n0.666475 0.532753 0.833237 Mg\n0.866278 0.532753 0.833237 Mg\n0.266229 0.532457 0.833922 Mg\n0.467543 0.733771 0.833922 Mg\n0.266229 0.733771 0.833922 Mg\n0.066606 0.533303 0.834217 Mg\n0.466697 0.533303 0.834217 Mg\n0.466697 0.933394 0.834217 Mg\n0.264427 0.330178 0.834839 Mg\n0.065752 0.330178 0.834839 Mg\n0.669822 0.735573 0.834839 Mg\n0.065752 0.735573 0.834839 Mg\n0.264427 0.934248 0.834839 Mg\n0.669822 0.934248 0.834839 Mg\n0.062570 0.125140 0.843940 Mg\n0.874860 0.937430 0.843940 Mg\n0.062570 0.937430 0.843940 Mg\n0.000000 0.000000 0.000000 Os\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Os"
],
"chemical_system": "Mg-Os",
"density": 1.861943599429842,
"density_atomic": 0.04412582308364104,
"volume": 3399.3700177710716,
"volume_molar": 13.647656494894065,
"formula_full": "Mg149 Os1",
"formula_reduced": "Mg149Os",
"formula_anonymous": "AB149",
"formation_energy": 0.0044604282277744,
"spacegroup": 187
},
{
"id": "oqmd-31753",
"created_at": "2022-09-04T14:49:00.560680Z",
"updated_at": "2022-09-04T14:49:00.560719Z",
"structure_string": "Mg149 N1\n1.0\n13.758811 -7.943656 0.000000\n0.000000 15.887314 0.000000\n0.000000 0.000000 15.551011\nMg N\n149 1\ndirect\n0.809899 0.001925 0.000000 Mg\n0.192026 0.001926 0.000000 Mg\n0.192026 0.190100 0.000000 Mg\n0.998074 0.190100 0.000000 Mg\n0.801240 0.198760 0.000000 Mg\n0.397520 0.198760 0.000000 Mg\n0.600011 0.200022 0.000000 Mg\n0.198096 0.396192 0.000000 Mg\n0.000230 0.399224 0.000000 Mg\n0.398995 0.399224 0.000000 Mg\n0.600011 0.399989 0.000000 Mg\n0.799978 0.399989 0.000000 Mg\n0.400005 0.599994 0.000000 Mg\n0.199988 0.599994 0.000000 Mg\n0.000230 0.601006 0.000000 Mg\n0.600776 0.601006 0.000000 Mg\n0.801240 0.602480 0.000000 Mg\n0.400005 0.800012 0.000000 Mg\n0.198096 0.801904 0.000000 Mg\n0.603808 0.801904 0.000000 Mg\n0.998074 0.807973 0.000000 Mg\n0.809899 0.807974 0.000000 Mg\n0.398995 0.999770 0.000000 Mg\n0.600776 0.999770 0.000000 Mg\n0.063545 0.127090 0.158794 Mg\n0.063545 0.936455 0.158794 Mg\n0.872910 0.936455 0.158794 Mg\n0.264696 0.330300 0.165258 Mg\n0.065605 0.330301 0.165258 Mg\n0.669700 0.735304 0.165258 Mg\n0.065605 0.735304 0.165258 Mg\n0.264696 0.934395 0.165258 Mg\n0.669700 0.934395 0.165258 Mg\n0.266104 0.532207 0.165730 Mg\n0.266104 0.733896 0.165730 Mg\n0.467793 0.733896 0.165730 Mg\n0.466770 0.533230 0.166117 Mg\n0.066460 0.533230 0.166117 Mg\n0.466770 0.933540 0.166117 Mg\n0.466527 0.133265 0.166167 Mg\n0.666739 0.133265 0.166167 Mg\n0.866736 0.333261 0.166167 Mg\n0.466527 0.333262 0.166167 Mg\n0.666739 0.533474 0.166167 Mg\n0.866736 0.533474 0.166167 Mg\n0.666667 0.333333 0.166168 Mg\n0.866646 0.133353 0.167001 Mg\n0.266708 0.133354 0.167001 Mg\n0.866646 0.733293 0.167001 Mg\n0.000000 0.000000 0.329480 Mg\n0.000427 0.199274 0.332350 Mg\n0.198846 0.199274 0.332350 Mg\n0.800726 0.801154 0.332350 Mg\n0.000427 0.801154 0.332350 Mg\n0.198846 0.999572 0.332350 Mg\n0.800726 0.999573 0.332350 Mg\n0.199724 0.399447 0.332557 Mg\n0.199724 0.800276 0.332557 Mg\n0.600553 0.800276 0.332557 Mg\n0.400021 0.599979 0.332777 Mg\n0.199958 0.599979 0.332777 Mg\n0.400021 0.800041 0.332777 Mg\n0.000219 0.399766 0.332830 Mg\n0.399548 0.399766 0.332830 Mg\n0.600234 0.600453 0.332830 Mg\n0.000219 0.600453 0.332830 Mg\n0.600234 0.999781 0.332830 Mg\n0.399548 0.999781 0.332830 Mg\n0.599936 0.199872 0.332943 Mg\n0.599936 0.400064 0.332943 Mg\n0.800129 0.400064 0.332943 Mg\n0.800305 0.199695 0.333050 Mg\n0.399390 0.199695 0.333050 Mg\n0.800305 0.600610 0.333050 Mg\n0.066392 0.132784 0.500000 Mg\n0.866825 0.133175 0.500000 Mg\n0.266350 0.133175 0.500000 Mg\n0.466529 0.133243 0.500000 Mg\n0.666713 0.133243 0.500000 Mg\n0.266288 0.332749 0.500000 Mg\n0.066460 0.332749 0.500000 Mg\n0.466529 0.333287 0.500000 Mg\n0.866757 0.333287 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266570 0.533140 0.500000 Mg\n0.466604 0.533396 0.500000 Mg\n0.066792 0.533396 0.500000 Mg\n0.666713 0.533470 0.500000 Mg\n0.866757 0.533470 0.500000 Mg\n0.266570 0.733430 0.500000 Mg\n0.466861 0.733431 0.500000 Mg\n0.866825 0.733650 0.500000 Mg\n0.066460 0.733712 0.500000 Mg\n0.667252 0.733712 0.500000 Mg\n0.466604 0.933207 0.500000 Mg\n0.266288 0.933540 0.500000 Mg\n0.667252 0.933540 0.500000 Mg\n0.066392 0.933608 0.500000 Mg\n0.867215 0.933608 0.500000 Mg\n0.800305 0.199695 0.666950 Mg\n0.399390 0.199695 0.666950 Mg\n0.800305 0.600610 0.666950 Mg\n0.599936 0.199872 0.667058 Mg\n0.599936 0.400064 0.667058 Mg\n0.800129 0.400064 0.667058 Mg\n0.000219 0.399766 0.667169 Mg\n0.399548 0.399766 0.667169 Mg\n0.600234 0.600453 0.667169 Mg\n0.000219 0.600453 0.667169 Mg\n0.600234 0.999781 0.667169 Mg\n0.399548 0.999781 0.667169 Mg\n0.400021 0.599979 0.667223 Mg\n0.199958 0.599979 0.667223 Mg\n0.400021 0.800041 0.667223 Mg\n0.199724 0.399447 0.667443 Mg\n0.199724 0.800276 0.667443 Mg\n0.600553 0.800276 0.667443 Mg\n0.000427 0.199274 0.667650 Mg\n0.198846 0.199274 0.667650 Mg\n0.800726 0.801154 0.667650 Mg\n0.000427 0.801154 0.667650 Mg\n0.198846 0.999572 0.667650 Mg\n0.800726 0.999573 0.667650 Mg\n0.000000 0.000000 0.670520 Mg\n0.866646 0.133353 0.832999 Mg\n0.266708 0.133354 0.832999 Mg\n0.866646 0.733293 0.832999 Mg\n0.466527 0.133265 0.833833 Mg\n0.666739 0.133265 0.833833 Mg\n0.866736 0.333261 0.833833 Mg\n0.466527 0.333262 0.833833 Mg\n0.666667 0.333333 0.833833 Mg\n0.666739 0.533474 0.833833 Mg\n0.866736 0.533474 0.833833 Mg\n0.466770 0.533230 0.833883 Mg\n0.066460 0.533230 0.833883 Mg\n0.466770 0.933540 0.833883 Mg\n0.266104 0.532207 0.834271 Mg\n0.266104 0.733896 0.834271 Mg\n0.467793 0.733896 0.834271 Mg\n0.264696 0.330300 0.834742 Mg\n0.065605 0.330301 0.834742 Mg\n0.669700 0.735304 0.834742 Mg\n0.065605 0.735304 0.834742 Mg\n0.264696 0.934395 0.834742 Mg\n0.669700 0.934395 0.834742 Mg\n0.063545 0.127090 0.841206 Mg\n0.063545 0.936455 0.841206 Mg\n0.872910 0.936455 0.841206 Mg\n0.000000 0.000000 0.000000 N\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"N"
],
"chemical_system": "Mg-N",
"density": 1.7758957336346262,
"density_atomic": 0.044126679306702284,
"volume": 3399.3040572445,
"volume_molar": 13.647391679176986,
"formula_full": "Mg149 N1",
"formula_reduced": "Mg149N",
"formula_anonymous": "AB149",
"formation_energy": 0.0197043983921511,
"spacegroup": 187
}
]
}