sid int64 0 10.4M | source_alex_id int64 1,000k 11.7M | formula stringlengths 1 21 | natoms int64 1 236 | energy_total_eV float64 -15,761.64 -0 | energy_linref_eV float64 -15,686.61 569 |
|---|---|---|---|---|---|
6,900 | 3,299,162 | Co5Ga | 6 | -38.843139 | -1.890998 |
6,901 | 3,296,126 | Cu6Zn2 | 8 | -25.900913 | -0.834659 |
6,902 | 3,296,126 | Cu6Zn2 | 8 | -25.70285 | -0.636596 |
6,903 | 3,285,788 | Cu2Zn13 | 15 | -22.332811 | 2.026973 |
6,904 | 3,285,788 | Cu2Zn13 | 15 | -22.294033 | 2.065751 |
6,905 | 3,297,284 | Cu2Zn8 | 10 | -18.507607 | -0.636079 |
6,906 | 3,297,284 | Cu2Zn8 | 10 | -18.631496 | -0.759968 |
6,907 | 3,297,284 | Cu2Zn8 | 10 | -18.525537 | -0.65401 |
6,908 | 3,297,284 | Cu2Zn8 | 10 | -18.42307 | -0.551542 |
6,909 | 3,297,284 | Cu2Zn8 | 10 | -18.313218 | -0.441691 |
6,910 | 3,297,284 | Cu2Zn8 | 10 | -17.260155 | 0.611373 |
6,911 | 3,297,284 | Cu2Zn8 | 10 | -14.228559 | 3.642968 |
6,912 | 3,291,668 | Cu8Zn3 | 11 | -33.257803 | 0.596419 |
6,913 | 3,291,668 | Cu8Zn3 | 11 | -32.919937 | 0.934286 |
6,914 | 3,297,283 | Cu4Zn | 5 | -17.883408 | -1.605123 |
6,915 | 3,297,283 | Cu4Zn | 5 | -17.826847 | -1.548561 |
6,916 | 3,297,283 | Cu4Zn | 5 | -17.77111 | -1.492824 |
6,917 | 3,297,283 | Cu4Zn | 5 | -17.716419 | -1.438133 |
6,918 | 3,297,283 | Cu4Zn | 5 | -17.561327 | -1.283041 |
6,919 | 3,297,283 | Cu4Zn | 5 | -17.328685 | -1.0504 |
6,920 | 3,287,094 | Cu4Zn6 | 10 | -24.48878 | -1.722238 |
6,921 | 3,287,094 | Cu4Zn6 | 10 | -24.372199 | -1.605657 |
6,922 | 3,287,094 | Cu4Zn6 | 10 | -24.266093 | -1.499551 |
6,923 | 3,287,094 | Cu4Zn6 | 10 | -24.103418 | -1.336876 |
6,924 | 3,292,826 | Cu5Zn6 | 11 | -28.844023 | -2.332323 |
6,925 | 3,292,826 | Cu5Zn6 | 11 | -28.732808 | -2.221107 |
6,926 | 3,292,826 | Cu5Zn6 | 11 | -28.61379 | -2.102089 |
6,927 | 3,292,826 | Cu5Zn6 | 11 | -28.488265 | -1.976565 |
6,928 | 3,292,826 | Cu5Zn6 | 11 | -28.359626 | -1.847925 |
6,929 | 3,291,163 | Cu7Zn3 | 10 | -33.269323 | -3.16026 |
6,930 | 3,291,163 | Cu7Zn3 | 10 | -33.267061 | -3.157997 |
6,931 | 3,287,093 | Cu12Zn8 | 20 | -58.877688 | -3.554575 |
6,932 | 3,287,093 | Cu12Zn8 | 20 | -58.879063 | -3.55595 |
6,933 | 3,290,580 | Cu3Zn5 | 8 | -19.103567 | -1.379835 |
6,934 | 3,290,580 | Cu3Zn5 | 8 | -19.103506 | -1.379774 |
6,935 | 3,296,622 | P4Pd12 | 16 | -90.837483 | 0.108003 |
6,936 | 3,296,622 | P4Pd12 | 16 | -90.842417 | 0.103069 |
6,937 | 3,289,222 | Cu13Zn3 | 16 | -57.897904 | -5.317889 |
6,938 | 3,289,222 | Cu13Zn3 | 16 | -57.407211 | -4.827195 |
6,939 | 3,289,222 | Cu13Zn3 | 16 | -57.772729 | -5.192714 |
6,940 | 3,289,222 | Cu13Zn3 | 16 | -57.572127 | -4.992111 |
6,941 | 3,289,222 | Cu13Zn3 | 16 | -57.166947 | -4.586932 |
6,942 | 3,289,099 | Cu7Zn2 | 9 | -31.375852 | -2.564439 |
6,943 | 3,289,099 | Cu7Zn2 | 9 | -31.161061 | -2.349648 |
6,944 | 3,293,194 | Cu7Zn5 | 12 | -35.945891 | -3.241525 |
6,945 | 3,293,194 | Cu7Zn5 | 12 | -35.752679 | -3.048313 |
6,946 | 3,294,887 | F2Zn | 3 | -11.730228 | -0.187575 |
6,947 | 3,294,887 | F2Zn | 3 | -11.698393 | -0.15574 |
6,948 | 3,294,887 | F2Zn | 3 | -11.653049 | -0.110396 |
6,949 | 3,294,887 | F2Zn | 3 | -11.6036 | -0.060946 |
6,950 | 3,294,887 | F2Zn | 3 | -11.527363 | 0.01529 |
6,951 | 3,287,246 | F6Zn4 | 10 | -36.387617 | -0.462007 |
6,952 | 3,287,246 | F6Zn4 | 10 | -36.266994 | -0.341384 |
6,953 | 3,287,246 | F6Zn4 | 10 | -36.148522 | -0.222912 |
6,954 | 3,287,246 | F6Zn4 | 10 | -35.912038 | 0.013573 |
6,955 | 3,297,397 | Bi2Li8 | 10 | -25.99005 | 0.591718 |
6,956 | 3,297,397 | Bi2Li8 | 10 | -25.989689 | 0.592079 |
6,957 | 3,290,212 | Bi6Li8 | 14 | -43.846177 | -1.437187 |
6,958 | 3,290,212 | Bi6Li8 | 14 | -43.806975 | -1.397985 |
6,959 | 3,294,210 | Ni2Si2 | 4 | -23.868337 | -0.508804 |
6,960 | 3,294,210 | Ni2Si2 | 4 | -23.825347 | -0.465814 |
6,961 | 3,291,611 | Ni8Si3 | 11 | -63.392876 | 0.067769 |
6,962 | 3,291,611 | Ni8Si3 | 11 | -63.392823 | 0.067822 |
6,963 | 3,297,193 | Ni8Si2 | 10 | -60.164102 | -2.698955 |
6,964 | 3,297,193 | Ni8Si2 | 10 | -60.131716 | -2.666569 |
6,965 | 3,291,130 | Ni7Si3 | 10 | -61.610365 | -3.833989 |
6,966 | 3,291,130 | Ni7Si3 | 10 | -61.424844 | -3.648468 |
6,967 | 3,291,130 | Ni7Si3 | 10 | -61.431299 | -3.654923 |
6,968 | 3,285,662 | Ni13Si2 | 15 | -83.588955 | 2.297538 |
6,969 | 3,285,662 | Ni13Si2 | 15 | -83.434918 | 2.451575 |
6,970 | 3,285,662 | Ni13Si2 | 15 | -83.217974 | 2.668519 |
6,971 | 3,285,662 | Ni13Si2 | 15 | -83.088171 | 2.798321 |
6,972 | 3,291,942 | Cu4Zn5 | 9 | -23.418989 | -1.950098 |
6,973 | 3,291,942 | Cu4Zn5 | 9 | -23.327756 | -1.858866 |
6,974 | 3,296,619 | Sr6Tl2 | 8 | -15.849376 | 2.397508 |
6,975 | 3,296,619 | Sr6Tl2 | 8 | -15.83255 | 2.414335 |
6,976 | 3,290,214 | Sr8Tl6 | 14 | -32.590065 | -1.177411 |
6,977 | 3,290,214 | Sr8Tl6 | 14 | -32.549959 | -1.137304 |
6,978 | 3,286,788 | Sr6Tl4 | 10 | -23.087913 | -0.590943 |
6,979 | 3,286,788 | Sr6Tl4 | 10 | -23.061773 | -0.564803 |
6,980 | 3,288,566 | Sr10Tl4 | 14 | -29.981666 | 1.846504 |
6,981 | 3,288,566 | Sr10Tl4 | 14 | -29.951414 | 1.876756 |
6,982 | 3,290,896 | Sr3Tl5 | 8 | -19.56462 | -1.941008 |
6,983 | 3,290,896 | Sr3Tl5 | 8 | -19.529913 | -1.9063 |
6,984 | 3,288,355 | Cu4Sm10 | 14 | -64.686387 | -2.981033 |
6,985 | 3,288,355 | Cu4Sm10 | 14 | -64.61594 | -2.910586 |
6,986 | 3,285,686 | F13Te2 | 15 | -55.48168 | 18.956477 |
6,987 | 3,285,686 | F13Te2 | 15 | -55.237711 | 19.200447 |
6,988 | 3,285,686 | F13Te2 | 15 | -55.062098 | 19.376059 |
6,989 | 3,285,686 | F13Te2 | 15 | -54.492733 | 19.945425 |
6,990 | 3,285,686 | F13Te2 | 15 | -54.187611 | 20.250547 |
6,991 | 3,285,686 | F13Te2 | 15 | -53.776406 | 20.661752 |
6,992 | 3,285,686 | F13Te2 | 15 | -53.59353 | 20.844628 |
6,993 | 3,285,686 | F13Te2 | 15 | -53.213676 | 21.224482 |
6,994 | 3,292,868 | Pb6Te5 | 11 | -40.817864 | 0.102289 |
6,995 | 3,292,868 | Pb6Te5 | 11 | -40.811862 | 0.108291 |
6,996 | 3,297,921 | Ag2La8 | 10 | -45.417126 | 0.428052 |
6,997 | 3,297,921 | Ag2La8 | 10 | -45.300471 | 0.544707 |
6,998 | 3,297,921 | Ag2La8 | 10 | -45.199128 | 0.64605 |
6,999 | 3,297,921 | Ag2La8 | 10 | -45.138258 | 0.70692 |
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