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 |
|---|---|---|---|---|---|
9,900 | 3,289,345 | Hg13La3 | 16 | -23.513712 | -6.979806 |
9,901 | 3,289,345 | Hg13La3 | 16 | -23.308287 | -6.774381 |
9,902 | 3,289,345 | Hg13La3 | 16 | -23.186967 | -6.653061 |
9,903 | 3,287,885 | Hg2La3 | 5 | -17.359913 | -1.744035 |
9,904 | 3,287,885 | Hg2La3 | 5 | -17.350044 | -1.734166 |
9,905 | 3,291,499 | Hg6La14 | 20 | -76.231786 | -3.63588 |
9,906 | 3,291,499 | Hg6La14 | 20 | -76.207577 | -3.611671 |
9,907 | 3,290,799 | Hg3La5 | 8 | -28.481108 | -2.482464 |
9,908 | 3,290,799 | Hg3La5 | 8 | -28.467513 | -2.468869 |
9,909 | 3,295,917 | Os2Tc4 | 6 | -64.270707 | -4.295641 |
9,910 | 3,295,917 | Os2Tc4 | 6 | -64.270751 | -4.295685 |
9,911 | 3,295,807 | OSc2 | 3 | -23.19514 | -2.508767 |
9,912 | 3,295,807 | OSc2 | 3 | -23.186716 | -2.500344 |
9,913 | 3,296,777 | La2Tl6 | 8 | -25.547689 | -2.498126 |
9,914 | 3,296,777 | La2Tl6 | 8 | -25.538989 | -2.489425 |
9,915 | 3,291,240 | La7Tl3 | 10 | -44.296867 | -1.874158 |
9,916 | 3,291,240 | La7Tl3 | 10 | -44.230805 | -1.808096 |
9,917 | 3,289,552 | La8Tl6 | 14 | -58.596783 | -4.649292 |
9,918 | 3,289,552 | La8Tl6 | 14 | -58.574621 | -4.627129 |
9,919 | 3,288,571 | La10Tl4 | 14 | -62.094064 | -2.097349 |
9,920 | 3,288,571 | La10Tl4 | 14 | -62.078561 | -2.081845 |
9,921 | 3,288,042 | Rb4Sb6 | 10 | -31.247982 | 0.591455 |
9,922 | 3,288,042 | Rb4Sb6 | 10 | -31.247982 | 0.591455 |
9,923 | 3,299,147 | InNb5 | 6 | -53.173466 | -0.229368 |
9,924 | 3,299,147 | InNb5 | 6 | -53.171103 | -0.227005 |
9,925 | 3,291,678 | Ag8Zn3 | 11 | -24.118507 | -1.633786 |
9,926 | 3,291,678 | Ag8Zn3 | 11 | -24.124587 | -1.639867 |
9,927 | 3,290,582 | Ag3Zn5 | 8 | -15.003976 | -1.543807 |
9,928 | 3,290,582 | Ag3Zn5 | 8 | -15.000749 | -1.54058 |
9,929 | 3,289,504 | Ag4Zn3 | 7 | -15.135036 | -1.946199 |
9,930 | 3,289,504 | Ag4Zn3 | 7 | -15.135495 | -1.946658 |
9,931 | 3,297,521 | Hg8Mg2 | 10 | -5.824649 | -1.681713 |
9,932 | 3,297,521 | Hg8Mg2 | 10 | -5.833723 | -1.690786 |
9,933 | 3,299,790 | ScSm7 | 8 | -39.120716 | 0.131019 |
9,934 | 3,299,790 | ScSm7 | 8 | -39.215637 | 0.036098 |
9,935 | 3,299,790 | ScSm7 | 8 | -38.963369 | 0.288366 |
9,936 | 3,299,790 | ScSm7 | 8 | -37.438813 | 1.812922 |
9,937 | 3,299,790 | ScSm7 | 8 | -5.013422 | 34.238313 |
9,938 | 3,299,790 | ScSm7 | 8 | -34.586957 | 4.664778 |
9,939 | 3,299,790 | ScSm7 | 8 | -22.83006 | 16.421675 |
9,940 | 3,299,790 | ScSm7 | 8 | -12.909042 | 26.342692 |
9,941 | 3,287,373 | Hg12Mg8 | 20 | -18.785007 | -3.882403 |
9,942 | 3,287,373 | Hg12Mg8 | 20 | -18.773808 | -3.871204 |
9,943 | 3,297,520 | HgMg4 | 5 | -7.117459 | -0.083442 |
9,944 | 3,297,520 | HgMg4 | 5 | -7.096539 | -0.062522 |
9,945 | 3,289,860 | Hg8Mg6 | 14 | -14.147154 | -3.053658 |
9,946 | 3,289,860 | Hg8Mg6 | 14 | -14.139435 | -3.04594 |
9,947 | 3,297,248 | Ag4Sn | 5 | -14.561475 | -1.180342 |
9,948 | 3,297,248 | Ag4Sn | 5 | -14.562027 | -1.180894 |
9,949 | 3,298,894 | Ag10Sn2 | 12 | -36.445376 | -5.035168 |
9,950 | 3,298,894 | Ag10Sn2 | 12 | -36.391518 | -4.981311 |
9,951 | 3,290,823 | Ag10Sn6 | 16 | -51.919252 | -4.168046 |
9,952 | 3,290,823 | Ag10Sn6 | 16 | -51.884678 | -4.133472 |
9,953 | 3,297,759 | As2I8 | 10 | -22.878508 | 6.15989 |
9,954 | 3,297,759 | As2I8 | 10 | -22.870784 | 6.167614 |
9,955 | 3,287,958 | Ge6Tb4 | 10 | -53.212203 | -4.757794 |
9,956 | 3,287,958 | Ge6Tb4 | 10 | -53.211787 | -4.757379 |
9,957 | 3,295,450 | As2I4 | 6 | -15.100496 | 4.557749 |
9,958 | 3,295,450 | As2I4 | 6 | -15.094808 | 4.563437 |
9,959 | 3,298,080 | Co2Nd8 | 10 | -52.18166 | -0.871441 |
9,960 | 3,298,080 | Co2Nd8 | 10 | -52.179531 | -0.869312 |
9,961 | 3,289,367 | Dy13Nd3 | 16 | -73.815812 | -1.303531 |
9,962 | 3,289,367 | Dy13Nd3 | 16 | -73.810731 | -1.298449 |
9,963 | 3,288,269 | Tl4Y10 | 14 | -77.231188 | -4.737541 |
9,964 | 3,288,269 | Tl4Y10 | 14 | -77.21314 | -4.719492 |
9,965 | 3,297,919 | Ag2Cs8 | 10 | -12.227716 | 3.546719 |
9,966 | 3,297,919 | Ag2Cs8 | 10 | -12.227711 | 3.546723 |
9,967 | 3,289,033 | Co14Nb4 | 18 | -140.529283 | -6.137182 |
9,968 | 3,289,033 | Co14Nb4 | 18 | -140.479129 | -6.087028 |
9,969 | 3,293,979 | Co6Nb6 | 12 | -104.767614 | -4.139809 |
9,970 | 3,293,979 | Co6Nb6 | 12 | -104.767568 | -4.139762 |
9,971 | 3,295,836 | Ag4Cs2 | 6 | -12.767487 | -0.689981 |
9,972 | 3,295,836 | Ag4Cs2 | 6 | -12.728745 | -0.651239 |
9,973 | 3,291,172 | Ag14Zn6 | 20 | -46.682888 | -6.361388 |
9,974 | 3,291,172 | Ag14Zn6 | 20 | -46.689626 | -6.368126 |
9,975 | 3,297,282 | Cu4Ga | 5 | -18.54775 | -0.268424 |
9,976 | 3,297,282 | Cu4Ga | 5 | -18.833594 | -0.554267 |
9,977 | 3,297,282 | Cu4Ga | 5 | -18.770366 | -0.49104 |
9,978 | 3,297,282 | Cu4Ga | 5 | -18.577231 | -0.297905 |
9,979 | 3,297,282 | Cu4Ga | 5 | -17.120509 | 1.158817 |
9,980 | 3,297,282 | Cu4Ga | 5 | -17.504177 | 0.775149 |
9,981 | 3,297,282 | Cu4Ga | 5 | -16.954003 | 1.325323 |
9,982 | 3,297,282 | Cu4Ga | 5 | -13.734362 | 4.544964 |
9,983 | 3,295,651 | Mg4Tc2 | 6 | -27.065741 | -0.586435 |
9,984 | 3,295,651 | Mg4Tc2 | 6 | -27.050112 | -0.570806 |
9,985 | 3,285,713 | F13Np2 | 15 | -91.087396 | 1.269297 |
9,986 | 3,285,713 | F13Np2 | 15 | -90.833321 | 1.523372 |
9,987 | 3,285,713 | F13Np2 | 15 | -90.635388 | 1.721305 |
9,988 | 3,285,713 | F13Np2 | 15 | -90.030754 | 2.325938 |
9,989 | 3,285,713 | F13Np2 | 15 | -89.868412 | 2.488281 |
9,990 | 3,285,713 | F13Np2 | 15 | -89.517433 | 2.83926 |
9,991 | 3,285,713 | F13Np2 | 15 | -89.192471 | 3.164221 |
9,992 | 3,285,713 | F13Np2 | 15 | -88.750736 | 3.605956 |
9,993 | 3,285,713 | F13Np2 | 15 | -88.655258 | 3.701434 |
9,994 | 3,289,960 | Na4Rb3 | 7 | -7.900078 | 2.907901 |
9,995 | 3,289,960 | Na4Rb3 | 7 | -7.802378 | 3.0056 |
9,996 | 3,293,138 | O7Sc5 | 12 | -107.038062 | -21.133333 |
9,997 | 3,293,138 | O7Sc5 | 12 | -106.972275 | -21.067545 |
9,998 | 3,286,305 | In2Zn13 | 15 | -19.855181 | 2.49637 |
9,999 | 3,286,305 | In2Zn13 | 15 | -19.829859 | 2.521692 |
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