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{
"id": "oqmd-7559",
"created_at": "2022-09-04T14:48:53.482662Z",
"updated_at": "2022-09-04T14:48:53.482688Z",
"structure_string": "Li96 Si56\n1.0\n8.305461 0.000000 0.000000\n0.000000 19.134063 0.000000\n0.000000 0.000000 13.955600\nLi Si\n96 56\ndirect\n0.343647 0.613728 0.005335 Li\n0.343647 0.886272 0.005335 Li\n0.000565 0.625526 0.029311 Li\n0.000565 0.874474 0.029311 Li\n0.642704 0.666413 0.038408 Li\n0.642704 0.833587 0.038408 Li\n0.132063 0.503647 0.064106 Li\n0.132063 0.996353 0.064106 Li\n0.626615 0.523241 0.064650 Li\n0.626615 0.976760 0.064650 Li\n0.884620 0.250000 0.132628 Li\n0.127758 0.148155 0.136956 Li\n0.127758 0.351845 0.136956 Li\n0.350533 0.250000 0.149829 Li\n0.387248 0.686622 0.157074 Li\n0.387248 0.813378 0.157074 Li\n0.623638 0.166494 0.158282 Li\n0.623638 0.333506 0.158282 Li\n0.871252 0.688737 0.164610 Li\n0.871252 0.811264 0.164610 Li\n0.128507 0.611912 0.239191 Li\n0.128507 0.888087 0.239191 Li\n0.626228 0.033302 0.246213 Li\n0.626228 0.466698 0.246213 Li\n0.126228 0.033302 0.253787 Li\n0.126228 0.466698 0.253787 Li\n0.628507 0.611912 0.260809 Li\n0.628507 0.888087 0.260809 Li\n0.371252 0.688737 0.335390 Li\n0.371252 0.811264 0.335390 Li\n0.123638 0.166494 0.341718 Li\n0.123638 0.333506 0.341718 Li\n0.887248 0.686622 0.342926 Li\n0.887248 0.813378 0.342926 Li\n0.850533 0.250000 0.350171 Li\n0.627758 0.148155 0.363044 Li\n0.627758 0.351845 0.363044 Li\n0.384620 0.250000 0.367372 Li\n0.126615 0.523241 0.435350 Li\n0.126615 0.976760 0.435350 Li\n0.632062 0.503647 0.435895 Li\n0.632062 0.996353 0.435895 Li\n0.142704 0.666413 0.461592 Li\n0.142704 0.833587 0.461592 Li\n0.500565 0.625526 0.470689 Li\n0.500565 0.874474 0.470689 Li\n0.843647 0.613728 0.494665 Li\n0.843647 0.886272 0.494665 Li\n0.156353 0.113728 0.505335 Li\n0.156353 0.386272 0.505335 Li\n0.499435 0.125525 0.529311 Li\n0.499435 0.374475 0.529311 Li\n0.857296 0.166413 0.538408 Li\n0.857296 0.333587 0.538408 Li\n0.367937 0.003647 0.564106 Li\n0.367937 0.496353 0.564106 Li\n0.873384 0.023240 0.564650 Li\n0.873384 0.476760 0.564650 Li\n0.615379 0.750000 0.632628 Li\n0.372242 0.648155 0.636956 Li\n0.372242 0.851845 0.636956 Li\n0.149467 0.750000 0.649829 Li\n0.112752 0.186622 0.657074 Li\n0.112752 0.313378 0.657074 Li\n0.876362 0.666495 0.658282 Li\n0.876362 0.833506 0.658282 Li\n0.628748 0.188736 0.664610 Li\n0.628748 0.311264 0.664610 Li\n0.371493 0.111912 0.739191 Li\n0.371493 0.388087 0.739191 Li\n0.873772 0.533303 0.746213 Li\n0.873772 0.966697 0.746213 Li\n0.373772 0.533303 0.753787 Li\n0.373772 0.966697 0.753787 Li\n0.871493 0.111912 0.760809 Li\n0.871493 0.388087 0.760809 Li\n0.128748 0.188736 0.835390 Li\n0.128748 0.311264 0.835390 Li\n0.376362 0.666495 0.841718 Li\n0.376362 0.833506 0.841718 Li\n0.612752 0.186622 0.842926 Li\n0.612752 0.313378 0.842926 Li\n0.649467 0.750000 0.850171 Li\n0.872242 0.648155 0.863044 Li\n0.872242 0.851845 0.863044 Li\n0.115380 0.750000 0.867372 Li\n0.373384 0.023240 0.935350 Li\n0.373384 0.476760 0.935350 Li\n0.867937 0.003647 0.935895 Li\n0.867937 0.496353 0.935895 Li\n0.357296 0.166413 0.961592 Li\n0.357296 0.333587 0.961592 Li\n0.999435 0.125525 0.970689 Li\n0.999435 0.374475 0.970689 Li\n0.656352 0.113728 0.994665 Li\n0.656352 0.386272 0.994665 Li\n0.118929 0.250000 0.005669 Si\n0.612340 0.250000 0.009826 Si\n0.134660 0.750000 0.071345 Si\n0.392486 0.067429 0.111100 Si\n0.392486 0.432571 0.111100 Si\n0.868883 0.063407 0.113539 Si\n0.868883 0.436593 0.113539 Si\n0.379201 0.550345 0.165115 Si\n0.379201 0.949656 0.165115 Si\n0.876413 0.553187 0.166593 Si\n0.876413 0.946814 0.166593 Si\n0.129567 0.750000 0.242747 Si\n0.875600 0.135743 0.249241 Si\n0.875600 0.364257 0.249241 Si\n0.375600 0.135743 0.250758 Si\n0.375600 0.364257 0.250758 Si\n0.629566 0.750000 0.257253 Si\n0.376413 0.553187 0.333407 Si\n0.376413 0.946814 0.333407 Si\n0.879201 0.550345 0.334885 Si\n0.879201 0.949656 0.334885 Si\n0.368883 0.063407 0.386461 Si\n0.368883 0.436593 0.386461 Si\n0.892486 0.067429 0.388900 Si\n0.892486 0.432571 0.388900 Si\n0.634661 0.750000 0.428655 Si\n0.112341 0.250000 0.490174 Si\n0.618929 0.250000 0.494331 Si\n0.381071 0.750000 0.505669 Si\n0.887658 0.750000 0.509826 Si\n0.365340 0.250000 0.571345 Si\n0.107514 0.567429 0.611100 Si\n0.107514 0.932571 0.611100 Si\n0.631117 0.563407 0.613539 Si\n0.631117 0.936593 0.613539 Si\n0.120799 0.050345 0.665115 Si\n0.120799 0.449656 0.665115 Si\n0.623587 0.053187 0.666593 Si\n0.623587 0.446814 0.666593 Si\n0.370433 0.250000 0.742747 Si\n0.624401 0.635744 0.749241 Si\n0.624401 0.864257 0.749241 Si\n0.124401 0.635744 0.750758 Si\n0.124401 0.864257 0.750758 Si\n0.870433 0.250000 0.757253 Si\n0.123587 0.053187 0.833407 Si\n0.123587 0.446814 0.833407 Si\n0.620799 0.050345 0.834885 Si\n0.620799 0.449656 0.834885 Si\n0.131117 0.563407 0.886461 Si\n0.131117 0.936593 0.886461 Si\n0.607514 0.567429 0.888900 Si\n0.607514 0.932571 0.888900 Si\n0.865340 0.250000 0.928655 Si\n0.387658 0.750000 0.990174 Si\n0.881071 0.750000 0.994331 Si\n",
"nsites": 152,
"nelements": 2,
"elements": [
"Li",
"Si"
],
"chemical_system": "Li-Si",
"density": 1.6765163243217769,
"density_atomic": 0.0685368487336509,
"volume": 2217.7850719502007,
"volume_molar": 8.786719657046604,
"formula_full": "Li96 Si56",
"formula_reduced": "Li12Si7",
"formula_anonymous": "A7B12",
"formation_energy": -0.239554573421053,
"spacegroup": 62
},
{
"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-31775",
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"updated_at": "2022-09-04T14:49:03.432200Z",
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"elements": [
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"Sc"
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"chemical_system": "Mg-Sc",
"density": 1.7737047899810703,
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"volume": 3432.4775929927123,
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"formula_full": "Mg149 Sc1",
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{
"id": "oqmd-31772",
"created_at": "2022-09-04T14:49:03.396305Z",
"updated_at": "2022-09-04T14:49:03.396341Z",
"structure_string": "Mg149 Ru1\n1.0\n13.779458 -7.955578 0.000000\n0.000000 15.911155 0.000000\n0.000000 0.000000 15.536454\nMg Ru\n149 1\ndirect\n0.397524 0.000369 0.000000 Mg\n0.602844 0.000369 0.000000 Mg\n0.189773 0.001749 0.000000 Mg\n0.811977 0.001749 0.000000 Mg\n0.998250 0.188023 0.000000 Mg\n0.189773 0.188024 0.000000 Mg\n0.397901 0.198951 0.000000 Mg\n0.801050 0.198951 0.000000 Mg\n0.599758 0.199515 0.000000 Mg\n0.198321 0.396643 0.000000 Mg\n0.397524 0.397155 0.000000 Mg\n0.999631 0.397155 0.000000 Mg\n0.800484 0.400242 0.000000 Mg\n0.599758 0.400243 0.000000 Mg\n0.400249 0.599751 0.000000 Mg\n0.199501 0.599751 0.000000 Mg\n0.801050 0.602099 0.000000 Mg\n0.602844 0.602475 0.000000 Mg\n0.999631 0.602475 0.000000 Mg\n0.400249 0.800498 0.000000 Mg\n0.603358 0.801679 0.000000 Mg\n0.198321 0.801679 0.000000 Mg\n0.998250 0.810227 0.000000 Mg\n0.811977 0.810227 0.000000 Mg\n0.062947 0.125893 0.157109 Mg\n0.062947 0.937053 0.157109 Mg\n0.874107 0.937054 0.157109 Mg\n0.065980 0.330681 0.165411 Mg\n0.264701 0.330681 0.165411 Mg\n0.065980 0.735300 0.165411 Mg\n0.669320 0.735300 0.165411 Mg\n0.669320 0.934020 0.165411 Mg\n0.264701 0.934020 0.165411 Mg\n0.066640 0.533320 0.165961 Mg\n0.466680 0.533320 0.165961 Mg\n0.466680 0.933360 0.165961 Mg\n0.266338 0.532675 0.166326 Mg\n0.467325 0.733662 0.166326 Mg\n0.266338 0.733663 0.166326 Mg\n0.467100 0.133615 0.166714 Mg\n0.666515 0.133615 0.166714 Mg\n0.467100 0.333485 0.166714 Mg\n0.866385 0.333485 0.166714 Mg\n0.866385 0.532900 0.166714 Mg\n0.666515 0.532900 0.166714 Mg\n0.666667 0.333334 0.166822 Mg\n0.865575 0.134425 0.167308 Mg\n0.268850 0.134425 0.167308 Mg\n0.865575 0.731150 0.167308 Mg\n0.198469 0.198927 0.330927 Mg\n0.000458 0.198927 0.330927 Mg\n0.000458 0.801532 0.330927 Mg\n0.801074 0.801532 0.330927 Mg\n0.198469 0.999542 0.330927 Mg\n0.801074 0.999542 0.330927 Mg\n0.000000 0.000000 0.331612 Mg\n0.000124 0.399547 0.332751 Mg\n0.399423 0.399547 0.332751 Mg\n0.600452 0.600577 0.332751 Mg\n0.000124 0.600577 0.332751 Mg\n0.399423 0.999875 0.332751 Mg\n0.600452 0.999876 0.332751 Mg\n0.199956 0.399912 0.333018 Mg\n0.199956 0.800044 0.333018 Mg\n0.600088 0.800044 0.333018 Mg\n0.200052 0.600026 0.333431 Mg\n0.399974 0.600026 0.333431 Mg\n0.399974 0.799948 0.333431 Mg\n0.599952 0.199904 0.333520 Mg\n0.599952 0.400048 0.333520 Mg\n0.800096 0.400048 0.333520 Mg\n0.800005 0.199994 0.333642 Mg\n0.399989 0.199994 0.333642 Mg\n0.800005 0.600011 0.333642 Mg\n0.265963 0.132981 0.500000 Mg\n0.867019 0.132981 0.500000 Mg\n0.066491 0.132982 0.500000 Mg\n0.466737 0.133403 0.500000 Mg\n0.666667 0.133403 0.500000 Mg\n0.266389 0.332695 0.500000 Mg\n0.066306 0.332695 0.500000 Mg\n0.866596 0.333333 0.500000 Mg\n0.466737 0.333333 0.500000 Mg\n0.666667 0.333334 0.500000 Mg\n0.266518 0.533037 0.500000 Mg\n0.466767 0.533232 0.500000 Mg\n0.066465 0.533233 0.500000 Mg\n0.866596 0.533263 0.500000 Mg\n0.666667 0.533264 0.500000 Mg\n0.466963 0.733482 0.500000 Mg\n0.266518 0.733482 0.500000 Mg\n0.066306 0.733611 0.500000 Mg\n0.667305 0.733611 0.500000 Mg\n0.867019 0.734038 0.500000 Mg\n0.066491 0.933509 0.500000 Mg\n0.867018 0.933509 0.500000 Mg\n0.466767 0.933535 0.500000 Mg\n0.266389 0.933694 0.500000 Mg\n0.667305 0.933694 0.500000 Mg\n0.800005 0.199994 0.666357 Mg\n0.399989 0.199994 0.666357 Mg\n0.800005 0.600011 0.666357 Mg\n0.599952 0.199904 0.666480 Mg\n0.599952 0.400048 0.666480 Mg\n0.800096 0.400048 0.666480 Mg\n0.200052 0.600026 0.666569 Mg\n0.399974 0.600026 0.666569 Mg\n0.399974 0.799948 0.666569 Mg\n0.199956 0.399912 0.666982 Mg\n0.199956 0.800044 0.666982 Mg\n0.600088 0.800044 0.666982 Mg\n0.000124 0.399547 0.667249 Mg\n0.399423 0.399547 0.667249 Mg\n0.600452 0.600577 0.667249 Mg\n0.000124 0.600577 0.667249 Mg\n0.399423 0.999875 0.667249 Mg\n0.600452 0.999876 0.667249 Mg\n0.000000 0.000000 0.668387 Mg\n0.198469 0.198927 0.669073 Mg\n0.000458 0.198927 0.669073 Mg\n0.000458 0.801532 0.669073 Mg\n0.801074 0.801532 0.669073 Mg\n0.198469 0.999542 0.669073 Mg\n0.801074 0.999542 0.669073 Mg\n0.865575 0.134425 0.832693 Mg\n0.268850 0.134425 0.832693 Mg\n0.865575 0.731150 0.832693 Mg\n0.666667 0.333334 0.833179 Mg\n0.467100 0.133615 0.833286 Mg\n0.666515 0.133615 0.833286 Mg\n0.467100 0.333485 0.833286 Mg\n0.866385 0.333485 0.833286 Mg\n0.866385 0.532900 0.833286 Mg\n0.666515 0.532900 0.833286 Mg\n0.266338 0.532675 0.833674 Mg\n0.467325 0.733662 0.833674 Mg\n0.266338 0.733663 0.833674 Mg\n0.066640 0.533320 0.834040 Mg\n0.466680 0.533320 0.834040 Mg\n0.466680 0.933360 0.834040 Mg\n0.065980 0.330681 0.834589 Mg\n0.264701 0.330681 0.834589 Mg\n0.065980 0.735300 0.834589 Mg\n0.669320 0.735300 0.834589 Mg\n0.669320 0.934020 0.834589 Mg\n0.264701 0.934020 0.834589 Mg\n0.062947 0.125893 0.842891 Mg\n0.062947 0.937053 0.842891 Mg\n0.874107 0.937054 0.842891 Mg\n0.000000 0.000000 0.000000 Ru\n",
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"elements": [
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"chemical_system": "Mg-Ru",
"density": 1.8146789791511688,
"density_atomic": 0.0440357617784133,
"volume": 3406.3223603305814,
"volume_molar": 13.675568485230803,
"formula_full": "Mg149 Ru1",
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{
"id": "oqmd-31794",
"created_at": "2022-09-04T14:49:03.294351Z",
"updated_at": "2022-09-04T14:49:03.294375Z",
"structure_string": "Mg149 Zn1\n1.0\n13.765623 -7.947590 0.000000\n0.000000 15.895179 0.000000\n0.000000 0.000000 15.619862\nMg Zn\n149 1\ndirect\n0.196900 0.000912 0.000000 Mg\n0.804012 0.000912 0.000000 Mg\n0.196900 0.195988 0.000000 Mg\n0.999088 0.195988 0.000000 Mg\n0.399125 0.199563 0.000000 Mg\n0.800437 0.199563 0.000000 Mg\n0.599907 0.199815 0.000000 Mg\n0.199126 0.398253 0.000000 Mg\n0.399346 0.399405 0.000000 Mg\n0.000000 0.399405 0.000000 Mg\n0.599907 0.400092 0.000000 Mg\n0.800185 0.400092 0.000000 Mg\n0.199826 0.599913 0.000000 Mg\n0.400087 0.599913 0.000000 Mg\n0.600595 0.600653 0.000000 Mg\n0.000000 0.600654 0.000000 Mg\n0.800437 0.600875 0.000000 Mg\n0.400087 0.800174 0.000000 Mg\n0.199126 0.800873 0.000000 Mg\n0.601747 0.800873 0.000000 Mg\n0.804012 0.803100 0.000000 Mg\n0.999088 0.803100 0.000000 Mg\n0.399346 0.000000 0.000000 Mg\n0.600595 0.000000 0.000000 Mg\n0.065458 0.130915 0.163715 Mg\n0.065458 0.934542 0.163715 Mg\n0.869085 0.934542 0.163715 Mg\n0.066239 0.332083 0.166138 Mg\n0.265844 0.332083 0.166138 Mg\n0.667917 0.734156 0.166138 Mg\n0.066239 0.734156 0.166138 Mg\n0.667917 0.933761 0.166138 Mg\n0.265844 0.933761 0.166138 Mg\n0.266404 0.532809 0.166411 Mg\n0.266404 0.733595 0.166411 Mg\n0.467191 0.733596 0.166411 Mg\n0.466665 0.533334 0.166438 Mg\n0.066669 0.533335 0.166438 Mg\n0.466665 0.933330 0.166438 Mg\n0.666667 0.333333 0.166511 Mg\n0.466698 0.133326 0.166537 Mg\n0.666628 0.133326 0.166537 Mg\n0.466698 0.333372 0.166537 Mg\n0.866674 0.333372 0.166537 Mg\n0.666628 0.533302 0.166537 Mg\n0.866674 0.533302 0.166537 Mg\n0.267185 0.133593 0.167041 Mg\n0.866408 0.133593 0.167041 Mg\n0.866408 0.732815 0.167041 Mg\n0.000000 0.000000 0.332160 Mg\n0.000200 0.199635 0.332864 Mg\n0.199434 0.199635 0.332864 Mg\n0.800365 0.800565 0.332864 Mg\n0.000200 0.800566 0.332864 Mg\n0.800365 0.999799 0.332864 Mg\n0.199434 0.999800 0.332864 Mg\n0.000000 0.399744 0.333036 Mg\n0.399693 0.399744 0.333036 Mg\n0.000000 0.600307 0.333036 Mg\n0.600255 0.600307 0.333036 Mg\n0.600255 0.000000 0.333036 Mg\n0.399693 0.000000 0.333036 Mg\n0.199868 0.399736 0.333042 Mg\n0.600263 0.800132 0.333042 Mg\n0.199868 0.800132 0.333042 Mg\n0.599964 0.199928 0.333195 Mg\n0.599964 0.400036 0.333195 Mg\n0.800072 0.400036 0.333195 Mg\n0.199970 0.599985 0.333262 Mg\n0.400015 0.599985 0.333262 Mg\n0.400015 0.800029 0.333262 Mg\n0.800084 0.199915 0.333393 Mg\n0.399832 0.199916 0.333393 Mg\n0.800084 0.600169 0.333393 Mg\n0.066497 0.132994 0.500000 Mg\n0.866783 0.133217 0.500000 Mg\n0.266434 0.133217 0.500000 Mg\n0.666654 0.133334 0.500000 Mg\n0.466681 0.133335 0.500000 Mg\n0.066450 0.332966 0.500000 Mg\n0.266516 0.332966 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866665 0.333346 0.500000 Mg\n0.466681 0.333346 0.500000 Mg\n0.266566 0.533133 0.500000 Mg\n0.466771 0.533229 0.500000 Mg\n0.066458 0.533229 0.500000 Mg\n0.866665 0.533320 0.500000 Mg\n0.666654 0.533320 0.500000 Mg\n0.266566 0.733434 0.500000 Mg\n0.466867 0.733434 0.500000 Mg\n0.066450 0.733484 0.500000 Mg\n0.667034 0.733484 0.500000 Mg\n0.866783 0.733566 0.500000 Mg\n0.066497 0.933503 0.500000 Mg\n0.867006 0.933503 0.500000 Mg\n0.466771 0.933542 0.500000 Mg\n0.266516 0.933550 0.500000 Mg\n0.667034 0.933550 0.500000 Mg\n0.800084 0.199915 0.666606 Mg\n0.399832 0.199916 0.666606 Mg\n0.800084 0.600169 0.666606 Mg\n0.199970 0.599985 0.666738 Mg\n0.400015 0.599985 0.666738 Mg\n0.400015 0.800029 0.666738 Mg\n0.599964 0.199928 0.666805 Mg\n0.599964 0.400036 0.666805 Mg\n0.800072 0.400036 0.666805 Mg\n0.199868 0.399736 0.666958 Mg\n0.600263 0.800132 0.666958 Mg\n0.199868 0.800132 0.666958 Mg\n0.000000 0.399744 0.666964 Mg\n0.399693 0.399744 0.666964 Mg\n0.000000 0.600307 0.666964 Mg\n0.600255 0.600307 0.666964 Mg\n0.600255 0.000000 0.666964 Mg\n0.399693 0.000000 0.666964 Mg\n0.000200 0.199635 0.667136 Mg\n0.199434 0.199635 0.667136 Mg\n0.800365 0.800565 0.667136 Mg\n0.000200 0.800566 0.667136 Mg\n0.800365 0.999799 0.667136 Mg\n0.199434 0.999800 0.667136 Mg\n0.000000 0.000000 0.667839 Mg\n0.267185 0.133593 0.832959 Mg\n0.866408 0.133593 0.832959 Mg\n0.866408 0.732815 0.832959 Mg\n0.466698 0.133326 0.833463 Mg\n0.666628 0.133326 0.833463 Mg\n0.466698 0.333372 0.833463 Mg\n0.866674 0.333372 0.833463 Mg\n0.666628 0.533302 0.833463 Mg\n0.866674 0.533302 0.833463 Mg\n0.666667 0.333333 0.833489 Mg\n0.466665 0.533334 0.833562 Mg\n0.066669 0.533335 0.833562 Mg\n0.466665 0.933330 0.833562 Mg\n0.266404 0.532809 0.833589 Mg\n0.266404 0.733595 0.833589 Mg\n0.467191 0.733596 0.833589 Mg\n0.066239 0.332083 0.833861 Mg\n0.265844 0.332083 0.833861 Mg\n0.667917 0.734156 0.833861 Mg\n0.066239 0.734156 0.833861 Mg\n0.667917 0.933761 0.833861 Mg\n0.265844 0.933761 0.833861 Mg\n0.065458 0.130915 0.836285 Mg\n0.065458 0.934542 0.836285 Mg\n0.869085 0.934542 0.836285 Mg\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Zn"
],
"chemical_system": "Mg-Zn",
"density": 1.7912926765619472,
"density_atomic": 0.04388870556445047,
"volume": 3417.7357949125503,
"volume_molar": 13.721390691635914,
"formula_full": "Mg149 Zn1",
"formula_reduced": "Mg149Zn",
"formula_anonymous": "AB149",
"formation_energy": -2.05329055590179e-05,
"spacegroup": 187
},
{
"id": "oqmd-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-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-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
},
{
"id": "oqmd-31727",
"created_at": "2022-09-04T15:17:19.610695Z",
"updated_at": "2022-09-04T15:17:19.610711Z",
"structure_string": "Mg149 Co1\n1.0\n13.849120 -7.995804 0.000000\n-0.000006 15.991598 0.000000\n0.000000 0.000000 15.326850\nCo Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Co\n0.398123 0.000318 0.000000 Mg\n0.602201 0.000319 0.000000 Mg\n0.810189 0.001659 0.000000 Mg\n0.191476 0.001660 0.000000 Mg\n0.998341 0.189810 0.000000 Mg\n0.191474 0.189812 0.000000 Mg\n0.398340 0.199167 0.000000 Mg\n0.800832 0.199168 0.000000 Mg\n0.599822 0.199642 0.000000 Mg\n0.198419 0.396830 0.000000 Mg\n0.999682 0.397799 0.000000 Mg\n0.398123 0.397799 0.000000 Mg\n0.599822 0.400178 0.000000 Mg\n0.800358 0.400178 0.000000 Mg\n0.199594 0.599795 0.000000 Mg\n0.400203 0.599797 0.000000 Mg\n0.800833 0.601660 0.000000 Mg\n0.999682 0.601877 0.000000 Mg\n0.602201 0.601877 0.000000 Mg\n0.400205 0.800405 0.000000 Mg\n0.603170 0.801582 0.000000 Mg\n0.198417 0.801582 0.000000 Mg\n0.998340 0.808525 0.000000 Mg\n0.810188 0.808527 0.000000 Mg\n0.063158 0.936841 0.158654 Mg\n0.063159 0.126310 0.158654 Mg\n0.873690 0.936842 0.158654 Mg\n0.065814 0.735178 0.165547 Mg\n0.264822 0.934186 0.165547 Mg\n0.264821 0.330629 0.165549 Mg\n0.065815 0.330630 0.165549 Mg\n0.669371 0.735179 0.165549 Mg\n0.669371 0.934185 0.165549 Mg\n0.466722 0.533278 0.166007 Mg\n0.066558 0.533275 0.166007 Mg\n0.466725 0.933443 0.166007 Mg\n0.266229 0.532453 0.166107 Mg\n0.467547 0.733770 0.166107 Mg\n0.266230 0.733770 0.166107 Mg\n0.467035 0.333413 0.166757 Mg\n0.666588 0.532965 0.166757 Mg\n0.467034 0.133616 0.166758 Mg\n0.666589 0.133616 0.166758 Mg\n0.866384 0.333411 0.166758 Mg\n0.866384 0.532966 0.166758 Mg\n0.666668 0.333331 0.166820 Mg\n0.865813 0.134186 0.167117 Mg\n0.268380 0.134186 0.167118 Mg\n0.865813 0.731619 0.167118 Mg\n0.000425 0.198802 0.331520 Mg\n0.000424 0.801614 0.331520 Mg\n0.801198 0.999575 0.331520 Mg\n0.198387 0.999576 0.331520 Mg\n0.198387 0.198804 0.331521 Mg\n0.801196 0.801612 0.331521 Mg\n0.000000 0.000000 0.331737 Mg\n0.399206 0.399484 0.332629 Mg\n0.600516 0.600794 0.332629 Mg\n0.000283 0.600793 0.332629 Mg\n0.399207 0.999718 0.332629 Mg\n0.000284 0.399481 0.332630 Mg\n0.600519 0.999716 0.332630 Mg\n0.199845 0.399681 0.332826 Mg\n0.600319 0.800155 0.332826 Mg\n0.199844 0.800156 0.332826 Mg\n0.200038 0.600015 0.333111 Mg\n0.399985 0.799962 0.333111 Mg\n0.399985 0.600015 0.333112 Mg\n0.599870 0.199729 0.333435 Mg\n0.800271 0.400130 0.333435 Mg\n0.599870 0.400130 0.333437 Mg\n0.800104 0.199896 0.333706 Mg\n0.399801 0.199896 0.333707 Mg\n0.800105 0.600199 0.333707 Mg\n0.066369 0.132727 0.500000 Mg\n0.265806 0.132898 0.500000 Mg\n0.867103 0.132898 0.500000 Mg\n0.666685 0.133148 0.500000 Mg\n0.466477 0.133150 0.500000 Mg\n0.066287 0.332391 0.500000 Mg\n0.266114 0.332393 0.500000 Mg\n0.866852 0.333315 0.500000 Mg\n0.466469 0.333316 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266430 0.532857 0.500000 Mg\n0.466748 0.533252 0.500000 Mg\n0.066511 0.533253 0.500000 Mg\n0.866850 0.533524 0.500000 Mg\n0.666684 0.533531 0.500000 Mg\n0.266434 0.733567 0.500000 Mg\n0.467143 0.733570 0.500000 Mg\n0.667607 0.733886 0.500000 Mg\n0.066288 0.733887 0.500000 Mg\n0.867103 0.734194 0.500000 Mg\n0.466747 0.933489 0.500000 Mg\n0.867274 0.933631 0.500000 Mg\n0.066368 0.933632 0.500000 Mg\n0.266113 0.933711 0.500000 Mg\n0.667609 0.933713 0.500000 Mg\n0.399801 0.199896 0.666293 Mg\n0.800105 0.600199 0.666293 Mg\n0.800104 0.199896 0.666294 Mg\n0.599870 0.400130 0.666563 Mg\n0.599870 0.199729 0.666565 Mg\n0.800271 0.400130 0.666565 Mg\n0.399985 0.600015 0.666888 Mg\n0.200038 0.600015 0.666889 Mg\n0.399985 0.799962 0.666889 Mg\n0.199844 0.800156 0.667174 Mg\n0.199845 0.399681 0.667174 Mg\n0.600319 0.800155 0.667174 Mg\n0.000284 0.399481 0.667370 Mg\n0.600519 0.999716 0.667370 Mg\n0.000283 0.600793 0.667371 Mg\n0.399207 0.999718 0.667371 Mg\n0.399206 0.399484 0.667371 Mg\n0.600516 0.600794 0.667371 Mg\n0.000000 0.000000 0.668263 Mg\n0.198387 0.198804 0.668479 Mg\n0.801196 0.801612 0.668479 Mg\n0.000425 0.198802 0.668480 Mg\n0.000424 0.801614 0.668480 Mg\n0.801198 0.999575 0.668480 Mg\n0.198387 0.999576 0.668480 Mg\n0.268380 0.134186 0.832882 Mg\n0.865813 0.731619 0.832882 Mg\n0.865813 0.134186 0.832883 Mg\n0.666668 0.333331 0.833180 Mg\n0.467034 0.133616 0.833242 Mg\n0.666589 0.133616 0.833242 Mg\n0.866384 0.333411 0.833242 Mg\n0.866384 0.532966 0.833242 Mg\n0.467035 0.333413 0.833243 Mg\n0.666588 0.532965 0.833243 Mg\n0.266229 0.532453 0.833893 Mg\n0.467547 0.733770 0.833893 Mg\n0.266230 0.733770 0.833893 Mg\n0.066558 0.533275 0.833993 Mg\n0.466725 0.933443 0.833993 Mg\n0.466722 0.533278 0.833993 Mg\n0.264821 0.330629 0.834451 Mg\n0.065815 0.330630 0.834451 Mg\n0.669371 0.735179 0.834451 Mg\n0.669371 0.934185 0.834451 Mg\n0.065814 0.735178 0.834453 Mg\n0.264822 0.934186 0.834453 Mg\n0.063159 0.126310 0.841346 Mg\n0.873690 0.936842 0.841346 Mg\n0.063158 0.936841 0.841346 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Co",
"Mg"
],
"chemical_system": "Co-Mg",
"density": 1.8004235758066838,
"density_atomic": 0.044190040929518996,
"volume": 3394.4299856893736,
"volume_molar": 13.627823449190796,
"formula_full": "Mg149 Co1",
"formula_reduced": "Mg149Co",
"formula_anonymous": "AB149",
"formation_energy": 0.0071997039611077,
"spacegroup": 187
},
{
"id": "oqmd-31749",
"created_at": "2022-09-04T14:49:03.552829Z",
"updated_at": "2022-09-04T14:49:03.552851Z",
"structure_string": "Lu1 Mg149\n1.0\n13.808322 -7.972242 0.000000\n0.000000 15.944483 0.000000\n0.000000 0.000000 15.625786\nLu Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Lu\n0.599892 0.199783 0.000000 Mg\n0.400794 0.200397 0.000000 Mg\n0.799603 0.200397 0.000000 Mg\n0.200538 0.202990 0.000000 Mg\n0.002451 0.202990 0.000000 Mg\n0.000125 0.399829 0.000000 Mg\n0.399705 0.399829 0.000000 Mg\n0.800217 0.400108 0.000000 Mg\n0.599892 0.400108 0.000000 Mg\n0.201244 0.402487 0.000000 Mg\n0.799603 0.599206 0.000000 Mg\n0.200322 0.600161 0.000000 Mg\n0.399839 0.600161 0.000000 Mg\n0.000125 0.600296 0.000000 Mg\n0.600171 0.600296 0.000000 Mg\n0.201244 0.798756 0.000000 Mg\n0.597513 0.798756 0.000000 Mg\n0.002451 0.799461 0.000000 Mg\n0.797010 0.799461 0.000000 Mg\n0.399839 0.799678 0.000000 Mg\n0.200538 0.997548 0.000000 Mg\n0.797010 0.997549 0.000000 Mg\n0.600171 0.999875 0.000000 Mg\n0.399705 0.999876 0.000000 Mg\n0.867939 0.132061 0.165029 Mg\n0.264123 0.132061 0.165029 Mg\n0.867939 0.735878 0.165029 Mg\n0.666667 0.333333 0.166299 Mg\n0.667221 0.132874 0.166513 Mg\n0.465653 0.132874 0.166513 Mg\n0.465653 0.332779 0.166513 Mg\n0.867126 0.332779 0.166513 Mg\n0.667221 0.534347 0.166513 Mg\n0.867126 0.534347 0.166513 Mg\n0.066592 0.533296 0.167140 Mg\n0.466704 0.533297 0.167140 Mg\n0.466704 0.933407 0.167140 Mg\n0.267056 0.534113 0.167363 Mg\n0.465887 0.732944 0.167363 Mg\n0.267056 0.732944 0.167363 Mg\n0.067711 0.335248 0.167477 Mg\n0.267537 0.335248 0.167477 Mg\n0.067711 0.732463 0.167477 Mg\n0.664752 0.732463 0.167477 Mg\n0.664752 0.932289 0.167477 Mg\n0.267537 0.932289 0.167477 Mg\n0.067204 0.134408 0.168136 Mg\n0.865592 0.932796 0.168136 Mg\n0.067204 0.932796 0.168136 Mg\n0.600058 0.200116 0.332959 Mg\n0.600058 0.399942 0.332959 Mg\n0.799884 0.399942 0.332959 Mg\n0.800077 0.199923 0.332961 Mg\n0.399846 0.199923 0.332961 Mg\n0.800077 0.600154 0.332961 Mg\n0.000000 0.200306 0.333282 Mg\n0.200284 0.200306 0.333282 Mg\n0.000000 0.799716 0.333282 Mg\n0.799694 0.799716 0.333282 Mg\n0.200284 0.000000 0.333282 Mg\n0.799694 0.000000 0.333282 Mg\n0.599874 0.000197 0.333656 Mg\n0.400322 0.000197 0.333656 Mg\n0.999803 0.400125 0.333656 Mg\n0.400322 0.400126 0.333656 Mg\n0.999803 0.599678 0.333656 Mg\n0.599874 0.599678 0.333656 Mg\n0.199992 0.599996 0.333832 Mg\n0.400004 0.599997 0.333832 Mg\n0.400004 0.800008 0.333832 Mg\n0.200262 0.400524 0.334042 Mg\n0.200262 0.799738 0.334042 Mg\n0.599476 0.799738 0.334042 Mg\n0.000000 0.000000 0.334402 Mg\n0.866549 0.133451 0.500000 Mg\n0.266901 0.133451 0.500000 Mg\n0.066782 0.133564 0.500000 Mg\n0.467080 0.134081 0.500000 Mg\n0.667001 0.134081 0.500000 Mg\n0.467080 0.332999 0.500000 Mg\n0.865919 0.332999 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266862 0.333533 0.500000 Mg\n0.066671 0.333533 0.500000 Mg\n0.667001 0.532920 0.500000 Mg\n0.865919 0.532920 0.500000 Mg\n0.066309 0.533154 0.500000 Mg\n0.466846 0.533154 0.500000 Mg\n0.266735 0.533470 0.500000 Mg\n0.866549 0.733099 0.500000 Mg\n0.666467 0.733137 0.500000 Mg\n0.066671 0.733138 0.500000 Mg\n0.466530 0.733265 0.500000 Mg\n0.266735 0.733265 0.500000 Mg\n0.866435 0.933218 0.500000 Mg\n0.066782 0.933218 0.500000 Mg\n0.266862 0.933329 0.500000 Mg\n0.666467 0.933329 0.500000 Mg\n0.466846 0.933692 0.500000 Mg\n0.000000 0.000000 0.665597 Mg\n0.200262 0.400524 0.665958 Mg\n0.200262 0.799738 0.665958 Mg\n0.599476 0.799738 0.665958 Mg\n0.199992 0.599996 0.666169 Mg\n0.400004 0.599997 0.666169 Mg\n0.400004 0.800008 0.666169 Mg\n0.599874 0.000197 0.666345 Mg\n0.400322 0.000197 0.666345 Mg\n0.999803 0.400125 0.666345 Mg\n0.400322 0.400126 0.666345 Mg\n0.999803 0.599678 0.666345 Mg\n0.599874 0.599678 0.666345 Mg\n0.000000 0.200306 0.666718 Mg\n0.200284 0.200306 0.666718 Mg\n0.000000 0.799716 0.666718 Mg\n0.799694 0.799716 0.666718 Mg\n0.200284 0.000000 0.666718 Mg\n0.799694 0.000000 0.666718 Mg\n0.800077 0.199923 0.667039 Mg\n0.399846 0.199923 0.667039 Mg\n0.800077 0.600154 0.667039 Mg\n0.600058 0.200116 0.667040 Mg\n0.600058 0.399942 0.667040 Mg\n0.799884 0.399942 0.667040 Mg\n0.067204 0.134408 0.831864 Mg\n0.865592 0.932796 0.831864 Mg\n0.067204 0.932796 0.831864 Mg\n0.067711 0.335248 0.832523 Mg\n0.267537 0.335248 0.832523 Mg\n0.067711 0.732463 0.832523 Mg\n0.664752 0.732463 0.832523 Mg\n0.664752 0.932289 0.832523 Mg\n0.267537 0.932289 0.832523 Mg\n0.267056 0.534113 0.832637 Mg\n0.465887 0.732944 0.832637 Mg\n0.267056 0.732944 0.832637 Mg\n0.066592 0.533296 0.832860 Mg\n0.466704 0.533297 0.832860 Mg\n0.466704 0.933407 0.832860 Mg\n0.667221 0.132874 0.833487 Mg\n0.465653 0.132874 0.833487 Mg\n0.465653 0.332779 0.833487 Mg\n0.867126 0.332779 0.833487 Mg\n0.667221 0.534347 0.833487 Mg\n0.867126 0.534347 0.833487 Mg\n0.666667 0.333333 0.833701 Mg\n0.867939 0.132061 0.834970 Mg\n0.264123 0.132061 0.834970 Mg\n0.867939 0.735878 0.834970 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Lu",
"Mg"
],
"chemical_system": "Lu-Mg",
"density": 1.8324376863651188,
"density_atomic": 0.04360115953576565,
"volume": 3440.2754788426287,
"volume_molar": 13.81188212451114,
"formula_full": "Lu1 Mg149",
"formula_reduced": "LuMg149",
"formula_anonymous": "AB149",
"formation_energy": 0.0007052689277744,
"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-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
}
]
}