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 |
|---|---|---|---|---|---|
2,800 | 3,289,679 | H3V4 | 7 | -47.254271 | -2.316328 |
2,801 | 3,289,679 | H3V4 | 7 | -47.167956 | -2.230013 |
2,802 | 3,289,679 | H3V4 | 7 | -47.05821 | -2.120268 |
2,803 | 3,290,115 | H4V3 | 7 | -41.591344 | -2.281309 |
2,804 | 3,290,115 | H4V3 | 7 | -41.491454 | -2.181419 |
2,805 | 3,292,839 | H6V5 | 11 | -66.472327 | -3.091441 |
2,806 | 3,292,839 | H6V5 | 11 | -66.306878 | -2.925992 |
2,807 | 3,293,204 | H5V7 | 12 | -81.428037 | -3.587577 |
2,808 | 3,293,204 | H5V7 | 12 | -81.226985 | -3.386525 |
2,809 | 3,297,908 | H2V8 | 10 | -80.462031 | -3.401181 |
2,810 | 3,297,908 | H2V8 | 10 | -80.274063 | -3.213213 |
2,811 | 3,297,908 | H2V8 | 10 | -80.245955 | -3.185104 |
2,812 | 3,294,920 | H2V4 | 6 | -42.905621 | -1.171437 |
2,813 | 3,294,920 | H2V4 | 6 | -42.791471 | -1.057287 |
2,814 | 3,292,530 | H5V4 | 9 | -51.169644 | 0.175817 |
2,815 | 3,292,530 | H5V4 | 9 | -50.994934 | 0.350526 |
2,816 | 3,288,366 | H4V10 | 14 | -106.098096 | -4.966395 |
2,817 | 3,288,366 | H4V10 | 14 | -105.95374 | -4.822039 |
2,818 | 3,288,366 | H4V10 | 14 | -105.788027 | -4.656326 |
2,819 | 3,288,366 | H4V10 | 14 | -105.687753 | -4.556052 |
2,820 | 3,287,100 | H4V6 | 10 | -69.842913 | -4.037878 |
2,821 | 3,287,100 | H4V6 | 10 | -69.642103 | -3.837068 |
2,822 | 3,288,367 | H4Fe10 | 14 | -96.666607 | -5.935012 |
2,823 | 3,288,367 | H4Fe10 | 14 | -96.507698 | -5.776103 |
2,824 | 3,288,367 | H4Fe10 | 14 | -96.328681 | -5.597085 |
2,825 | 3,288,367 | H4Fe10 | 14 | -96.099028 | -5.367433 |
2,826 | 3,288,367 | H4Fe10 | 14 | -95.953355 | -5.22176 |
2,827 | 3,288,367 | H4Fe10 | 14 | -95.756526 | -5.024931 |
2,828 | 3,288,367 | H4Fe10 | 14 | -95.418696 | -4.687101 |
2,829 | 3,288,367 | H4Fe10 | 14 | -95.242309 | -4.510714 |
2,830 | 3,297,909 | H8N2 | 10 | -43.219462 | 0.677782 |
2,831 | 3,297,909 | H8N2 | 10 | -43.094255 | 0.802989 |
2,832 | 3,297,909 | H8N2 | 10 | -42.930112 | 0.967132 |
2,833 | 3,297,909 | H8N2 | 10 | -40.450445 | 3.4468 |
2,834 | 3,297,909 | H8N2 | 10 | -42.926001 | 0.971244 |
2,835 | 3,297,909 | H8N2 | 10 | -42.822478 | 1.074766 |
2,836 | 3,297,909 | H8N2 | 10 | -42.751515 | 1.145729 |
2,837 | 3,292,837 | H5I6 | 11 | -21.906026 | 8.182997 |
2,838 | 3,292,837 | H5I6 | 11 | -21.851015 | 8.238008 |
2,839 | 3,295,835 | H4I2 | 6 | -13.076223 | 4.428889 |
2,840 | 3,295,835 | H4I2 | 6 | -12.963069 | 4.542043 |
2,841 | 3,295,835 | H4I2 | 6 | -12.902367 | 4.602745 |
2,842 | 3,295,835 | H4I2 | 6 | -12.82591 | 4.679202 |
2,843 | 3,295,835 | H4I2 | 6 | -12.757296 | 4.747816 |
2,844 | 3,295,835 | H4I2 | 6 | -12.651431 | 4.85368 |
2,845 | 3,295,835 | H4I2 | 6 | -12.53752 | 4.967592 |
2,846 | 3,295,835 | H4I2 | 6 | -12.423521 | 5.08159 |
2,847 | 3,295,835 | H4I2 | 6 | -12.357498 | 5.147614 |
2,848 | 3,295,835 | H4I2 | 6 | -12.199043 | 5.306069 |
2,849 | 3,295,835 | H4I2 | 6 | -12.330645 | 5.174467 |
2,850 | 3,295,835 | H4I2 | 6 | -12.256637 | 5.248475 |
2,851 | 3,295,835 | H4I2 | 6 | -12.245861 | 5.259251 |
2,852 | 3,295,249 | H2N | 3 | -13.52748 | 2.013625 |
2,853 | 3,295,249 | H2N | 3 | -13.497388 | 2.043716 |
2,854 | 3,295,249 | H2N | 3 | -13.47873 | 2.062375 |
2,855 | 3,288,139 | H6S4 | 10 | -35.67329 | 5.38987 |
2,856 | 3,288,139 | H6S4 | 10 | -35.516131 | 5.547029 |
2,857 | 3,288,139 | H6S4 | 10 | -35.412875 | 5.650285 |
2,858 | 3,288,139 | H6S4 | 10 | -35.339826 | 5.723334 |
2,859 | 3,289,675 | H8S6 | 14 | -46.737271 | 11.65371 |
2,860 | 3,289,675 | H8S6 | 14 | -46.702638 | 11.688343 |
2,861 | 3,295,911 | H2S4 | 6 | -22.228491 | 6.019633 |
2,862 | 3,295,911 | H2S4 | 6 | -22.166397 | 6.081727 |
2,863 | 3,295,911 | H2S4 | 6 | -22.038578 | 6.209547 |
2,864 | 3,295,911 | H2S4 | 6 | -21.974725 | 6.273399 |
2,865 | 3,295,911 | H2S4 | 6 | -21.877392 | 6.370732 |
2,866 | 3,295,911 | H2S4 | 6 | -21.802581 | 6.445544 |
2,867 | 3,295,911 | H2S4 | 6 | -21.700641 | 6.547483 |
2,868 | 3,295,911 | H2S4 | 6 | -21.638715 | 6.609409 |
2,869 | 3,295,911 | H2S4 | 6 | -21.560127 | 6.687997 |
2,870 | 3,295,911 | H2S4 | 6 | -21.489284 | 6.758841 |
2,871 | 3,298,299 | HSm4 | 5 | -23.079978 | -1.186331 |
2,872 | 3,298,299 | HSm4 | 5 | -23.078725 | -1.185078 |
2,873 | 3,287,704 | H6Li9 | 15 | -41.760789 | -1.536559 |
2,874 | 3,287,704 | H6Li9 | 15 | -41.59989 | -1.37566 |
2,875 | 3,287,704 | H6Li9 | 15 | -41.52602 | -1.30179 |
2,876 | 3,298,304 | HTb4 | 5 | -22.708293 | -1.394302 |
2,877 | 3,298,304 | HTb4 | 5 | -22.707687 | -1.393696 |
2,878 | 3,298,298 | HNd4 | 5 | -23.286423 | -1.158244 |
2,879 | 3,298,298 | HNd4 | 5 | -23.285386 | -1.157207 |
2,880 | 3,293,131 | H5Ti7 | 12 | -74.584778 | -0.055664 |
2,881 | 3,293,131 | H5Ti7 | 12 | -74.584455 | -0.05534 |
2,882 | 3,292,709 | H6Ti5 | 11 | -62.293242 | -1.277603 |
2,883 | 3,292,709 | H6Ti5 | 11 | -62.287519 | -1.27188 |
2,884 | 3,292,503 | H5Ti4 | 9 | -47.851728 | 1.601535 |
2,885 | 3,292,503 | H5Ti4 | 9 | -47.847256 | 1.606007 |
2,886 | 3,292,502 | H4Ti5 | 9 | -52.333295 | 2.274827 |
2,887 | 3,292,502 | H4Ti5 | 9 | -52.333215 | 2.274906 |
2,888 | 3,291,004 | H10Ti6 | 16 | -84.652284 | -2.462992 |
2,889 | 3,291,004 | H10Ti6 | 16 | -84.638878 | -2.449586 |
2,890 | 3,289,654 | H8Ti6 | 14 | -79.763596 | -3.981822 |
2,891 | 3,289,654 | H8Ti6 | 14 | -79.762005 | -3.980231 |
2,892 | 3,289,653 | H3Ti4 | 7 | -43.323753 | -0.278008 |
2,893 | 3,289,653 | H3Ti4 | 7 | -43.323174 | -0.277428 |
2,894 | 3,294,872 | H2Ti4 | 6 | -39.432269 | 0.409718 |
2,895 | 3,294,872 | H2Ti4 | 6 | -39.432868 | 0.409119 |
2,896 | 3,287,038 | H6Ti4 | 10 | -55.814006 | -3.156984 |
2,897 | 3,287,038 | H6Ti4 | 10 | -55.807238 | -3.150216 |
2,898 | 3,287,037 | H4Ti6 | 10 | -63.252526 | -0.285787 |
2,899 | 3,287,037 | H4Ti6 | 10 | -63.211046 | -0.244307 |
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