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{
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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-31766",
"created_at": "2022-09-04T14:49:03.184303Z",
"updated_at": "2022-09-04T14:49:03.184338Z",
"structure_string": "Pr1 Mg149\n1.0\n13.829476 -7.984455 0.000000\n0.000000 15.968911 0.000000\n0.000000 0.000000 15.633567\nMg Pr\n149 1\ndirect\n0.599975 0.199950 0.000000 Mg\n0.799257 0.200743 0.000000 Mg\n0.401487 0.200743 0.000000 Mg\n0.003506 0.206571 0.000000 Mg\n0.203066 0.206572 0.000000 Mg\n0.800050 0.400025 0.000000 Mg\n0.599975 0.400025 0.000000 Mg\n0.400302 0.400512 0.000000 Mg\n0.000210 0.400512 0.000000 Mg\n0.201794 0.403589 0.000000 Mg\n0.799257 0.598513 0.000000 Mg\n0.000210 0.599698 0.000000 Mg\n0.599488 0.599699 0.000000 Mg\n0.399706 0.600295 0.000000 Mg\n0.200589 0.600295 0.000000 Mg\n0.793428 0.796934 0.000000 Mg\n0.003506 0.796934 0.000000 Mg\n0.201794 0.798205 0.000000 Mg\n0.596411 0.798206 0.000000 Mg\n0.399706 0.799411 0.000000 Mg\n0.203066 0.996495 0.000000 Mg\n0.793428 0.996495 0.000000 Mg\n0.599488 0.999789 0.000000 Mg\n0.400302 0.999789 0.000000 Mg\n0.868622 0.131377 0.164298 Mg\n0.262755 0.131378 0.164298 Mg\n0.868622 0.737245 0.164298 Mg\n0.666667 0.333333 0.166258 Mg\n0.667421 0.132729 0.166458 Mg\n0.465308 0.132729 0.166458 Mg\n0.465308 0.332579 0.166458 Mg\n0.867271 0.332579 0.166458 Mg\n0.667421 0.534692 0.166458 Mg\n0.867271 0.534692 0.166458 Mg\n0.466687 0.533313 0.167323 Mg\n0.066627 0.533314 0.167323 Mg\n0.466687 0.933373 0.167323 Mg\n0.267200 0.534401 0.167470 Mg\n0.267200 0.732799 0.167470 Mg\n0.465599 0.732800 0.167470 Mg\n0.068019 0.336212 0.167815 Mg\n0.268192 0.336212 0.167815 Mg\n0.663788 0.731807 0.167815 Mg\n0.068019 0.731807 0.167815 Mg\n0.268192 0.931980 0.167815 Mg\n0.663788 0.931981 0.167815 Mg\n0.068388 0.136776 0.170793 Mg\n0.068388 0.931612 0.170793 Mg\n0.863224 0.931612 0.170793 Mg\n0.800095 0.199905 0.332806 Mg\n0.399810 0.199905 0.332806 Mg\n0.800095 0.600190 0.332806 Mg\n0.600075 0.200150 0.332903 Mg\n0.799850 0.399925 0.332903 Mg\n0.600075 0.399925 0.332903 Mg\n0.400480 0.000211 0.333733 Mg\n0.599731 0.000211 0.333733 Mg\n0.400480 0.400269 0.333733 Mg\n0.999789 0.400270 0.333733 Mg\n0.999789 0.599519 0.333733 Mg\n0.599731 0.599520 0.333733 Mg\n0.200747 0.000138 0.333766 Mg\n0.799391 0.000139 0.333766 Mg\n0.999861 0.200608 0.333766 Mg\n0.200747 0.200609 0.333766 Mg\n0.799391 0.799253 0.333766 Mg\n0.999861 0.799253 0.333766 Mg\n0.399964 0.600036 0.333908 Mg\n0.200073 0.600037 0.333908 Mg\n0.399964 0.799928 0.333908 Mg\n0.200307 0.400614 0.334155 Mg\n0.200307 0.799693 0.334155 Mg\n0.599386 0.799693 0.334155 Mg\n0.000000 0.000000 0.334476 Mg\n0.866535 0.133465 0.500000 Mg\n0.266931 0.133465 0.500000 Mg\n0.066783 0.133566 0.500000 Mg\n0.467166 0.134295 0.500000 Mg\n0.667129 0.134295 0.500000 Mg\n0.467166 0.332871 0.500000 Mg\n0.865705 0.332871 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266886 0.333632 0.500000 Mg\n0.066746 0.333632 0.500000 Mg\n0.667129 0.532833 0.500000 Mg\n0.865705 0.532834 0.500000 Mg\n0.466882 0.533118 0.500000 Mg\n0.066235 0.533118 0.500000 Mg\n0.266747 0.533494 0.500000 Mg\n0.866535 0.733070 0.500000 Mg\n0.066746 0.733114 0.500000 Mg\n0.666368 0.733114 0.500000 Mg\n0.266747 0.733253 0.500000 Mg\n0.466506 0.733253 0.500000 Mg\n0.066783 0.933217 0.500000 Mg\n0.866434 0.933217 0.500000 Mg\n0.266886 0.933254 0.500000 Mg\n0.666368 0.933254 0.500000 Mg\n0.466882 0.933764 0.500000 Mg\n0.000000 0.000000 0.665523 Mg\n0.200307 0.400614 0.665845 Mg\n0.200307 0.799693 0.665845 Mg\n0.599386 0.799693 0.665845 Mg\n0.399964 0.600036 0.666092 Mg\n0.200073 0.600037 0.666092 Mg\n0.399964 0.799928 0.666092 Mg\n0.200747 0.000138 0.666234 Mg\n0.799391 0.000139 0.666234 Mg\n0.999861 0.200608 0.666234 Mg\n0.200747 0.200609 0.666234 Mg\n0.799391 0.799253 0.666234 Mg\n0.999861 0.799253 0.666234 Mg\n0.400480 0.000211 0.666268 Mg\n0.599731 0.000211 0.666268 Mg\n0.400480 0.400269 0.666268 Mg\n0.999789 0.400270 0.666268 Mg\n0.999789 0.599519 0.666268 Mg\n0.599731 0.599520 0.666268 Mg\n0.600075 0.200150 0.667097 Mg\n0.799850 0.399925 0.667097 Mg\n0.600075 0.399925 0.667097 Mg\n0.800095 0.199905 0.667193 Mg\n0.399810 0.199905 0.667193 Mg\n0.800095 0.600190 0.667193 Mg\n0.068388 0.136776 0.829207 Mg\n0.068388 0.931612 0.829207 Mg\n0.863224 0.931612 0.829207 Mg\n0.068019 0.336212 0.832186 Mg\n0.268192 0.336212 0.832186 Mg\n0.663788 0.731807 0.832186 Mg\n0.068019 0.731807 0.832186 Mg\n0.268192 0.931980 0.832186 Mg\n0.663788 0.931981 0.832186 Mg\n0.267200 0.534401 0.832530 Mg\n0.267200 0.732799 0.832530 Mg\n0.465599 0.732800 0.832530 Mg\n0.466687 0.533313 0.832678 Mg\n0.066627 0.533314 0.832678 Mg\n0.466687 0.933373 0.832678 Mg\n0.667421 0.132729 0.833542 Mg\n0.465308 0.132729 0.833542 Mg\n0.465308 0.332579 0.833542 Mg\n0.867271 0.332579 0.833542 Mg\n0.667421 0.534692 0.833542 Mg\n0.867271 0.534692 0.833542 Mg\n0.666667 0.333333 0.833742 Mg\n0.868622 0.131377 0.835702 Mg\n0.262755 0.131378 0.835702 Mg\n0.868622 0.737245 0.835702 Mg\n0.000000 0.000000 0.000000 Pr\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Pr"
],
"chemical_system": "Mg-Pr",
"density": 1.8095454386034078,
"density_atomic": 0.043446235748202174,
"volume": 3452.543066546498,
"volume_molar": 13.861133551136705,
"formula_full": "Pr1 Mg149",
"formula_reduced": "PrMg149",
"formula_anonymous": "AB149",
"formation_energy": 0.000467234644441,
"spacegroup": 187
},
{
"id": "oqmd-31746",
"created_at": "2022-09-04T14:49:02.923837Z",
"updated_at": "2022-09-04T14:49:02.923867Z",
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"nsites": 150,
"nelements": 2,
"elements": [
"K",
"Mg"
],
"chemical_system": "K-Mg",
"density": 1.7600521924948478,
"density_atomic": 0.04343323319716013,
"volume": 3453.576649914419,
"volume_molar": 13.865283140822582,
"formula_full": "K1 Mg149",
"formula_reduced": "KMg149",
"formula_anonymous": "AB149",
"formation_energy": 0.0096333189944412,
"spacegroup": 187
},
{
"id": "oqmd-31795",
"created_at": "2022-09-04T14:49:03.621160Z",
"updated_at": "2022-09-04T14:49:03.621187Z",
"structure_string": "Mg149 Zr1\n1.0\n13.797811 -7.966173 0.000000\n0.000000 15.932347 0.000000\n0.000000 0.000000 15.594949\nMg Zr\n149 1\ndirect\n0.601592 0.000172 0.000000 Mg\n0.398581 0.000173 0.000000 Mg\n0.196607 0.198179 0.000000 Mg\n0.001573 0.198179 0.000000 Mg\n0.599671 0.199343 0.000000 Mg\n0.799679 0.200321 0.000000 Mg\n0.400642 0.200321 0.000000 Mg\n0.999827 0.398408 0.000000 Mg\n0.398581 0.398408 0.000000 Mg\n0.599671 0.400328 0.000000 Mg\n0.800657 0.400328 0.000000 Mg\n0.200510 0.401020 0.000000 Mg\n0.799679 0.599358 0.000000 Mg\n0.199898 0.599949 0.000000 Mg\n0.400051 0.599949 0.000000 Mg\n0.601592 0.601420 0.000000 Mg\n0.999827 0.601420 0.000000 Mg\n0.598981 0.799490 0.000000 Mg\n0.200510 0.799490 0.000000 Mg\n0.400051 0.800102 0.000000 Mg\n0.001573 0.803394 0.000000 Mg\n0.801821 0.803394 0.000000 Mg\n0.196607 0.998427 0.000000 Mg\n0.801821 0.998427 0.000000 Mg\n0.065802 0.131605 0.164569 Mg\n0.065802 0.934197 0.164569 Mg\n0.868395 0.934197 0.164569 Mg\n0.265072 0.132536 0.165341 Mg\n0.867464 0.132536 0.165341 Mg\n0.867464 0.734928 0.165341 Mg\n0.666667 0.333333 0.166466 Mg\n0.465798 0.132947 0.166613 Mg\n0.667149 0.132947 0.166613 Mg\n0.867053 0.332851 0.166613 Mg\n0.465798 0.332851 0.166613 Mg\n0.867053 0.534202 0.166613 Mg\n0.667149 0.534202 0.166613 Mg\n0.066526 0.533263 0.166709 Mg\n0.466737 0.533263 0.166709 Mg\n0.466737 0.933474 0.166709 Mg\n0.266956 0.334433 0.167046 Mg\n0.067477 0.334433 0.167046 Mg\n0.067477 0.733044 0.167046 Mg\n0.665567 0.733044 0.167046 Mg\n0.665567 0.932523 0.167046 Mg\n0.266956 0.932524 0.167046 Mg\n0.266949 0.533898 0.167211 Mg\n0.466102 0.733051 0.167211 Mg\n0.266949 0.733051 0.167211 Mg\n0.199677 0.199834 0.332231 Mg\n0.000157 0.199834 0.332231 Mg\n0.000157 0.800323 0.332231 Mg\n0.800166 0.800323 0.332231 Mg\n0.800166 0.999843 0.332231 Mg\n0.199677 0.999844 0.332231 Mg\n0.600032 0.200065 0.333105 Mg\n0.600032 0.399967 0.333105 Mg\n0.799936 0.399968 0.333105 Mg\n0.800077 0.199923 0.333270 Mg\n0.399846 0.199923 0.333270 Mg\n0.800077 0.600154 0.333270 Mg\n0.400011 0.000103 0.333356 Mg\n0.600092 0.000103 0.333356 Mg\n0.999897 0.399907 0.333356 Mg\n0.400011 0.399908 0.333356 Mg\n0.600092 0.599989 0.333356 Mg\n0.999897 0.599990 0.333356 Mg\n0.200030 0.600015 0.333936 Mg\n0.399985 0.600015 0.333936 Mg\n0.399985 0.799970 0.333936 Mg\n0.200268 0.400536 0.333975 Mg\n0.599465 0.799732 0.333975 Mg\n0.200268 0.799732 0.333975 Mg\n0.000000 0.000000 0.334112 Mg\n0.266403 0.133202 0.500000 Mg\n0.866798 0.133202 0.500000 Mg\n0.066735 0.133470 0.500000 Mg\n0.467128 0.134258 0.500000 Mg\n0.667130 0.134258 0.500000 Mg\n0.467128 0.332870 0.500000 Mg\n0.865742 0.332870 0.500000 Mg\n0.066452 0.333108 0.500000 Mg\n0.266656 0.333108 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.865742 0.532872 0.500000 Mg\n0.667130 0.532872 0.500000 Mg\n0.066026 0.533013 0.500000 Mg\n0.466987 0.533013 0.500000 Mg\n0.266594 0.533189 0.500000 Mg\n0.666893 0.733344 0.500000 Mg\n0.066452 0.733344 0.500000 Mg\n0.466811 0.733405 0.500000 Mg\n0.266594 0.733406 0.500000 Mg\n0.866798 0.733597 0.500000 Mg\n0.866529 0.933264 0.500000 Mg\n0.066735 0.933265 0.500000 Mg\n0.266656 0.933548 0.500000 Mg\n0.666893 0.933549 0.500000 Mg\n0.466987 0.933974 0.500000 Mg\n0.000000 0.000000 0.665888 Mg\n0.200268 0.400536 0.666025 Mg\n0.599465 0.799732 0.666025 Mg\n0.200268 0.799732 0.666025 Mg\n0.200030 0.600015 0.666064 Mg\n0.399985 0.600015 0.666064 Mg\n0.399985 0.799970 0.666064 Mg\n0.400011 0.000103 0.666644 Mg\n0.600092 0.000103 0.666644 Mg\n0.999897 0.399907 0.666644 Mg\n0.400011 0.399908 0.666644 Mg\n0.600092 0.599989 0.666644 Mg\n0.999897 0.599990 0.666644 Mg\n0.800077 0.199923 0.666730 Mg\n0.399846 0.199923 0.666730 Mg\n0.800077 0.600154 0.666730 Mg\n0.600032 0.200065 0.666895 Mg\n0.600032 0.399967 0.666895 Mg\n0.799936 0.399968 0.666895 Mg\n0.199677 0.199834 0.667769 Mg\n0.000157 0.199834 0.667769 Mg\n0.000157 0.800323 0.667769 Mg\n0.800166 0.800323 0.667769 Mg\n0.800166 0.999843 0.667769 Mg\n0.199677 0.999844 0.667769 Mg\n0.266949 0.533898 0.832789 Mg\n0.466102 0.733051 0.832789 Mg\n0.266949 0.733051 0.832789 Mg\n0.266956 0.334433 0.832953 Mg\n0.067477 0.334433 0.832953 Mg\n0.067477 0.733044 0.832953 Mg\n0.665567 0.733044 0.832953 Mg\n0.665567 0.932523 0.832953 Mg\n0.266956 0.932524 0.832953 Mg\n0.066526 0.533263 0.833291 Mg\n0.466737 0.533263 0.833291 Mg\n0.466737 0.933474 0.833291 Mg\n0.465798 0.132947 0.833387 Mg\n0.667149 0.132947 0.833387 Mg\n0.867053 0.332851 0.833387 Mg\n0.465798 0.332851 0.833387 Mg\n0.867053 0.534202 0.833387 Mg\n0.667149 0.534202 0.833387 Mg\n0.666667 0.333333 0.833534 Mg\n0.265072 0.132536 0.834659 Mg\n0.867464 0.132536 0.834659 Mg\n0.867464 0.734928 0.834659 Mg\n0.065802 0.131605 0.835431 Mg\n0.065802 0.934197 0.835431 Mg\n0.868395 0.934197 0.835431 Mg\n0.000000 0.000000 0.000000 Zr\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Zr"
],
"chemical_system": "Mg-Zr",
"density": 1.7982970094718054,
"density_atomic": 0.04375395863354129,
"volume": 3428.261229031096,
"volume_molar": 13.763647788850571,
"formula_full": "Mg149 Zr1",
"formula_reduced": "Mg149Zr",
"formula_anonymous": "AB149",
"formation_energy": 0.0019740934277746,
"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"
],
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{
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"density_atomic": 0.04388870556445047,
"volume": 3417.7357949125503,
"volume_molar": 13.721390691635914,
"formula_full": "Mg149 Zn1",
"formula_reduced": "Mg149Zn",
"formula_anonymous": "AB149",
"formation_energy": -2.05329055590179e-05,
"spacegroup": 187
},
{
"id": "oqmd-31725",
"created_at": "2022-09-04T15:16:52.976982Z",
"updated_at": "2022-09-04T15:16:52.977009Z",
"structure_string": "Ce1 Mg149\n1.0\n13.908542 -8.030104 0.000000\n0.000000 16.060209 0.000000\n0.000000 0.000000 15.438141\nCe Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Ce\n0.600041 0.200083 0.000000 Mg\n0.799041 0.200959 0.000000 Mg\n0.401919 0.200960 0.000000 Mg\n0.204031 0.207843 0.000000 Mg\n0.003812 0.207843 0.000000 Mg\n0.600041 0.399958 0.000000 Mg\n0.799917 0.399959 0.000000 Mg\n0.400805 0.400966 0.000000 Mg\n0.000162 0.400967 0.000000 Mg\n0.201938 0.403875 0.000000 Mg\n0.799041 0.598081 0.000000 Mg\n0.000162 0.599195 0.000000 Mg\n0.599033 0.599195 0.000000 Mg\n0.200610 0.600305 0.000000 Mg\n0.399695 0.600305 0.000000 Mg\n0.003812 0.795969 0.000000 Mg\n0.792157 0.795969 0.000000 Mg\n0.596125 0.798062 0.000000 Mg\n0.201938 0.798063 0.000000 Mg\n0.399695 0.799390 0.000000 Mg\n0.792157 0.996188 0.000000 Mg\n0.204031 0.996188 0.000000 Mg\n0.400805 0.999838 0.000000 Mg\n0.599033 0.999838 0.000000 Mg\n0.868841 0.131159 0.164406 Mg\n0.262319 0.131159 0.164406 Mg\n0.868841 0.737682 0.164406 Mg\n0.666667 0.333333 0.166475 Mg\n0.667349 0.132746 0.166729 Mg\n0.465397 0.132746 0.166729 Mg\n0.867254 0.332651 0.166729 Mg\n0.465397 0.332651 0.166729 Mg\n0.667349 0.534603 0.166729 Mg\n0.867254 0.534603 0.166729 Mg\n0.066771 0.533385 0.167447 Mg\n0.466615 0.533386 0.167447 Mg\n0.466615 0.933229 0.167447 Mg\n0.267315 0.534630 0.167498 Mg\n0.465370 0.732685 0.167498 Mg\n0.267315 0.732685 0.167498 Mg\n0.268710 0.336792 0.168163 Mg\n0.068083 0.336793 0.168163 Mg\n0.068083 0.731290 0.168163 Mg\n0.663208 0.731290 0.168163 Mg\n0.663208 0.931917 0.168163 Mg\n0.268710 0.931917 0.168163 Mg\n0.068973 0.137946 0.171909 Mg\n0.862054 0.931027 0.171909 Mg\n0.068973 0.931027 0.171909 Mg\n0.799990 0.200011 0.332967 Mg\n0.400021 0.200011 0.332967 Mg\n0.799990 0.599979 0.332967 Mg\n0.600098 0.200196 0.333028 Mg\n0.600098 0.399902 0.333028 Mg\n0.799804 0.399902 0.333028 Mg\n0.399911 0.600089 0.333752 Mg\n0.200178 0.600089 0.333752 Mg\n0.399911 0.799823 0.333752 Mg\n0.599389 0.000176 0.333961 Mg\n0.400787 0.000176 0.333961 Mg\n0.400787 0.400611 0.333961 Mg\n0.999824 0.400611 0.333961 Mg\n0.999824 0.599213 0.333961 Mg\n0.599389 0.599213 0.333961 Mg\n0.200355 0.400709 0.334332 Mg\n0.599291 0.799645 0.334332 Mg\n0.200355 0.799646 0.334332 Mg\n0.799157 0.000327 0.334518 Mg\n0.201171 0.000328 0.334518 Mg\n0.999673 0.200843 0.334518 Mg\n0.201171 0.200843 0.334518 Mg\n0.799157 0.798830 0.334518 Mg\n0.999673 0.798830 0.334518 Mg\n0.000000 0.000000 0.334781 Mg\n0.866487 0.133513 0.500000 Mg\n0.267027 0.133513 0.500000 Mg\n0.066951 0.133901 0.500000 Mg\n0.666972 0.134023 0.500000 Mg\n0.467051 0.134023 0.500000 Mg\n0.865977 0.333028 0.500000 Mg\n0.467051 0.333028 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.267088 0.334006 0.500000 Mg\n0.066919 0.334007 0.500000 Mg\n0.666972 0.532949 0.500000 Mg\n0.865977 0.532949 0.500000 Mg\n0.066500 0.533250 0.500000 Mg\n0.466750 0.533250 0.500000 Mg\n0.266812 0.533624 0.500000 Mg\n0.665994 0.732913 0.500000 Mg\n0.066919 0.732913 0.500000 Mg\n0.866487 0.732974 0.500000 Mg\n0.466376 0.733188 0.500000 Mg\n0.266812 0.733189 0.500000 Mg\n0.866099 0.933049 0.500000 Mg\n0.066951 0.933049 0.500000 Mg\n0.267088 0.933081 0.500000 Mg\n0.665994 0.933081 0.500000 Mg\n0.466750 0.933500 0.500000 Mg\n0.000000 0.000000 0.665219 Mg\n0.799157 0.000327 0.665482 Mg\n0.201171 0.000328 0.665482 Mg\n0.999673 0.200843 0.665482 Mg\n0.201171 0.200843 0.665482 Mg\n0.799157 0.798830 0.665482 Mg\n0.999673 0.798830 0.665482 Mg\n0.200355 0.400709 0.665668 Mg\n0.599291 0.799645 0.665668 Mg\n0.200355 0.799646 0.665668 Mg\n0.599389 0.000176 0.666039 Mg\n0.400787 0.000176 0.666039 Mg\n0.400787 0.400611 0.666039 Mg\n0.999824 0.400611 0.666039 Mg\n0.999824 0.599213 0.666039 Mg\n0.599389 0.599213 0.666039 Mg\n0.399911 0.600089 0.666248 Mg\n0.200178 0.600089 0.666248 Mg\n0.399911 0.799823 0.666248 Mg\n0.600098 0.200196 0.666972 Mg\n0.600098 0.399902 0.666972 Mg\n0.799804 0.399902 0.666972 Mg\n0.799990 0.200011 0.667033 Mg\n0.400021 0.200011 0.667033 Mg\n0.799990 0.599979 0.667033 Mg\n0.068973 0.137946 0.828091 Mg\n0.862054 0.931027 0.828091 Mg\n0.068973 0.931027 0.828091 Mg\n0.268710 0.336792 0.831837 Mg\n0.068083 0.336793 0.831837 Mg\n0.068083 0.731290 0.831837 Mg\n0.663208 0.731290 0.831837 Mg\n0.663208 0.931917 0.831837 Mg\n0.268710 0.931917 0.831837 Mg\n0.267315 0.534630 0.832502 Mg\n0.465370 0.732685 0.832502 Mg\n0.267315 0.732685 0.832502 Mg\n0.066771 0.533385 0.832553 Mg\n0.466615 0.533386 0.832553 Mg\n0.466615 0.933229 0.832553 Mg\n0.667349 0.132746 0.833271 Mg\n0.465397 0.132746 0.833271 Mg\n0.867254 0.332651 0.833271 Mg\n0.465397 0.332651 0.833271 Mg\n0.667349 0.534603 0.833271 Mg\n0.867254 0.534603 0.833271 Mg\n0.666667 0.333333 0.833525 Mg\n0.868841 0.131159 0.835594 Mg\n0.262319 0.131159 0.835594 Mg\n0.868841 0.737682 0.835594 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Ce",
"Mg"
],
"chemical_system": "Ce-Mg",
"density": 1.8112959013327457,
"density_atomic": 0.043497415885079604,
"volume": 3448.48071886157,
"volume_molar": 13.844824198086908,
"formula_full": "Ce1 Mg149",
"formula_reduced": "CeMg149",
"formula_anonymous": "AB149",
"formation_energy": 0.0011001956444412,
"spacegroup": 187
}
]
}