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 |
|---|---|---|---|---|---|
5,800 | 3,297,014 | Cr6N2 | 8 | -74.717708 | -3.38152 |
5,801 | 3,298,096 | Cr8N2 | 10 | -95.188161 | -6.162302 |
5,802 | 3,298,096 | Cr8N2 | 10 | -95.177981 | -6.152121 |
5,803 | 3,288,742 | Cr10N4 | 14 | -132.841264 | -7.858559 |
5,804 | 3,288,742 | Cr10N4 | 14 | -132.817071 | -7.834366 |
5,805 | 3,296,459 | Te2Ti6 | 8 | -56.294541 | 1.702808 |
5,806 | 3,296,459 | Te2Ti6 | 8 | -56.289489 | 1.70786 |
5,807 | 3,288,183 | Te4Ti10 | 14 | -95.126732 | 4.150731 |
5,808 | 3,288,183 | Te4Ti10 | 14 | -95.118988 | 4.158476 |
5,809 | 3,292,712 | Te6Ti5 | 11 | -64.289232 | 1.040791 |
5,810 | 3,292,712 | Te6Ti5 | 11 | -64.273978 | 1.056045 |
5,811 | 3,296,198 | Te6Ti2 | 8 | -37.257955 | 2.996218 |
5,812 | 3,296,198 | Te6Ti2 | 8 | -37.256802 | 2.99737 |
5,813 | 3,287,922 | Te4Ti6 | 10 | -62.803348 | 3.039647 |
5,814 | 3,287,922 | Te4Ti6 | 10 | -62.796059 | 3.046936 |
5,815 | 3,299,182 | TeTi5 | 6 | -43.345895 | 2.370014 |
5,816 | 3,299,182 | TeTi5 | 6 | -43.507464 | 2.208445 |
5,817 | 3,299,182 | TeTi5 | 6 | -43.445934 | 2.269975 |
5,818 | 3,299,182 | TeTi5 | 6 | -43.377495 | 2.338413 |
5,819 | 3,299,182 | TeTi5 | 6 | -43.30769 | 2.408219 |
5,820 | 3,299,182 | TeTi5 | 6 | -43.2382 | 2.477709 |
5,821 | 3,299,182 | TeTi5 | 6 | -42.780053 | 2.935855 |
5,822 | 3,299,182 | TeTi5 | 6 | -42.404819 | 3.31109 |
5,823 | 3,299,182 | TeTi5 | 6 | -39.57983 | 6.136079 |
5,824 | 3,299,182 | TeTi5 | 6 | -40.22683 | 5.489079 |
5,825 | 3,299,182 | TeTi5 | 6 | -38.63371 | 7.082198 |
5,826 | 3,299,182 | TeTi5 | 6 | -29.441539 | 16.27437 |
5,827 | 3,299,182 | TeTi5 | 6 | -22.618582 | 23.097327 |
5,828 | 3,287,528 | Dy4Sn6 | 10 | -48.587619 | -6.131824 |
5,829 | 3,287,528 | Dy4Sn6 | 10 | -48.584525 | -6.128731 |
5,830 | 3,288,182 | Te10Ti4 | 14 | -69.233725 | 3.428973 |
5,831 | 3,288,182 | Te10Ti4 | 14 | -69.229136 | 3.433563 |
5,832 | 3,298,200 | Bi8Ni2 | 10 | -41.43208 | 1.590902 |
5,833 | 3,298,200 | Bi8Ni2 | 10 | -41.340508 | 1.682473 |
5,834 | 3,288,049 | Cs4Tl6 | 10 | -18.333033 | -0.019531 |
5,835 | 3,288,049 | Cs4Tl6 | 10 | -18.278075 | 0.035427 |
5,836 | 3,294,382 | CsTl12 | 13 | -26.952768 | -0.061447 |
5,837 | 3,294,382 | CsTl12 | 13 | -26.840039 | 0.051282 |
5,838 | 3,290,745 | Al6Sc10 | 16 | -90.730174 | -0.461705 |
5,839 | 3,290,745 | Al6Sc10 | 16 | -90.728082 | -0.459613 |
5,840 | 3,298,012 | Al2Sc8 | 10 | -59.13604 | 1.494127 |
5,841 | 3,298,012 | Al2Sc8 | 10 | -59.133445 | 1.496721 |
5,842 | 3,293,279 | Mg7Tl5 | 12 | -23.053915 | -0.265224 |
5,843 | 3,293,279 | Mg7Tl5 | 12 | -22.980526 | -0.191834 |
5,844 | 3,291,765 | Mg8Tl3 | 11 | -18.470177 | 1.806069 |
5,845 | 3,291,765 | Mg8Tl3 | 11 | -18.42489 | 1.851356 |
5,846 | 3,291,954 | Mg4Pb5 | 9 | -25.017402 | -0.31181 |
5,847 | 3,291,954 | Mg4Pb5 | 9 | -25.013862 | -0.308271 |
5,848 | 3,291,385 | La14Zn6 | 20 | -79.480449 | 0.400623 |
5,849 | 3,291,385 | La14Zn6 | 20 | -79.459437 | 0.421635 |
5,850 | 3,296,299 | La3Zn | 4 | -16.669805 | 0.07681 |
5,851 | 3,296,299 | La3Zn | 4 | -16.669629 | 0.076986 |
5,852 | 3,286,741 | La3Zn2 | 5 | -18.572781 | -0.528515 |
5,853 | 3,286,741 | La3Zn2 | 5 | -18.569025 | -0.524758 |
5,854 | 3,289,955 | Ni3Rh4 | 7 | -46.423646 | 1.512718 |
5,855 | 3,289,955 | Ni3Rh4 | 7 | -46.423639 | 1.512726 |
5,856 | 3,296,568 | Nd12Ni4 | 16 | -81.57379 | -2.063454 |
5,857 | 3,296,568 | Nd12Ni4 | 16 | -81.877406 | -2.36707 |
5,858 | 3,296,568 | Nd12Ni4 | 16 | -64.143628 | 15.366708 |
5,859 | 3,296,568 | Nd12Ni4 | 16 | -81.273176 | -1.76284 |
5,860 | 3,296,568 | Nd12Ni4 | 16 | -75.683 | 3.827336 |
5,861 | 3,296,568 | Nd12Ni4 | 16 | -52.097535 | 27.412801 |
5,862 | 3,299,391 | Tm2Zn12 | 14 | -25.891892 | -1.590858 |
5,863 | 3,299,391 | Tm2Zn12 | 14 | -25.580928 | -1.279894 |
5,864 | 3,299,391 | Tm2Zn12 | 14 | -25.079477 | -0.778443 |
5,865 | 3,299,391 | Tm2Zn12 | 14 | -24.432886 | -0.131852 |
5,866 | 3,299,391 | Tm2Zn12 | 14 | -24.825478 | -0.524443 |
5,867 | 3,299,391 | Tm2Zn12 | 14 | -24.429974 | -0.12894 |
5,868 | 3,299,391 | Tm2Zn12 | 14 | -23.708822 | 0.592213 |
5,869 | 3,299,391 | Tm2Zn12 | 14 | -7.9841 | 16.316934 |
5,870 | 3,299,391 | Tm2Zn12 | 14 | -21.865841 | 2.435194 |
5,871 | 3,299,391 | Tm2Zn12 | 14 | -21.426518 | 2.874516 |
5,872 | 3,299,391 | Tm2Zn12 | 14 | -9.411587 | 14.889447 |
5,873 | 3,299,391 | Tm2Zn12 | 14 | -6.309023 | 17.992011 |
5,874 | 3,299,391 | Tm2Zn12 | 14 | -5.605927 | 18.695107 |
5,875 | 3,288,421 | Bi10Ni4 | 14 | -60.875913 | 1.429218 |
5,876 | 3,288,421 | Bi10Ni4 | 14 | -60.826113 | 1.479018 |
5,877 | 3,294,113 | Mn2Ru2 | 4 | -36.709075 | -1.243655 |
5,878 | 3,294,113 | Mn2Ru2 | 4 | -36.584991 | -1.119572 |
5,879 | 3,294,113 | Mn2Ru2 | 4 | -36.658619 | -1.193199 |
5,880 | 3,295,992 | Mn8Ru4 | 12 | -110.260313 | -5.022431 |
5,881 | 3,295,992 | Mn8Ru4 | 12 | -109.989314 | -4.751432 |
5,882 | 3,295,992 | Mn8Ru4 | 12 | -110.121345 | -4.883464 |
5,883 | 3,286,123 | Co2Nd13 | 15 | -75.849936 | -0.884192 |
5,884 | 3,286,123 | Co2Nd13 | 15 | -75.848011 | -0.882267 |
5,885 | 3,294,282 | B12Sr | 13 | -82.449185 | 3.762865 |
5,886 | 3,294,282 | B12Sr | 13 | -82.444548 | 3.767502 |
5,887 | 3,286,474 | Nd2Ni17 | 19 | -110.94618 | -4.851396 |
5,888 | 3,286,474 | Nd2Ni17 | 19 | -110.947572 | -4.852788 |
5,889 | 3,297,190 | Fe2Pt8 | 10 | -64.62894 | 3.776393 |
5,890 | 3,297,190 | Fe2Pt8 | 10 | -64.472288 | 3.933045 |
5,891 | 3,297,190 | Fe2Pt8 | 10 | -64.357812 | 4.047522 |
5,892 | 3,297,190 | Fe2Pt8 | 10 | -63.947546 | 4.457788 |
5,893 | 3,297,190 | Fe2Pt8 | 10 | -64.181881 | 4.223453 |
5,894 | 3,287,239 | Co4Ge6 | 10 | -57.55175 | -0.284814 |
5,895 | 3,287,239 | Co4Ge6 | 10 | -57.551172 | -0.284237 |
5,896 | 3,299,774 | InNa7 | 8 | -12.135343 | 2.233758 |
5,897 | 3,299,774 | InNa7 | 8 | -12.009983 | 2.359118 |
5,898 | 3,296,638 | Pd6Tb2 | 8 | -46.814369 | -4.514714 |
5,899 | 3,296,638 | Pd6Tb2 | 8 | -46.80098 | -4.501324 |
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