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 |
|---|---|---|---|---|---|
10,445,700 | 6,148,685 | C3B9 | 12 | -68.585233 | 18.92708 |
10,445,701 | 6,148,685 | C3B9 | 12 | -68.435092 | 19.077221 |
10,445,702 | 6,148,685 | C3B9 | 12 | -67.670045 | 19.842268 |
10,445,703 | 6,148,685 | C3B9 | 12 | -54.423463 | 33.08885 |
10,445,704 | 6,148,685 | C3B9 | 12 | -68.318798 | 19.193514 |
10,445,705 | 6,148,685 | C3B9 | 12 | -65.25379 | 22.258523 |
10,445,706 | 6,148,685 | C3B9 | 12 | -65.105234 | 22.407078 |
10,445,707 | 6,148,685 | C3B9 | 12 | -63.370567 | 24.141746 |
10,445,708 | 6,148,687 | C3B9 | 12 | -82.881764 | 4.630549 |
10,445,709 | 6,148,687 | C3B9 | 12 | -82.759161 | 4.753152 |
10,445,710 | 6,148,687 | C3B9 | 12 | -82.6087 | 4.903612 |
10,445,711 | 6,148,687 | C3B9 | 12 | -82.44349 | 5.068823 |
10,445,712 | 6,148,687 | C3B9 | 12 | -82.278012 | 5.234301 |
10,445,713 | 6,148,687 | C3B9 | 12 | -82.097373 | 5.41494 |
10,445,714 | 6,148,687 | C3B9 | 12 | -81.862348 | 5.649965 |
10,445,715 | 6,148,687 | C3B9 | 12 | -81.696151 | 5.816162 |
10,445,716 | 6,148,687 | C3B9 | 12 | -81.433772 | 6.078541 |
10,445,717 | 6,148,687 | C3B9 | 12 | -81.29757 | 6.214742 |
10,445,718 | 6,148,687 | C3B9 | 12 | -81.102534 | 6.409779 |
10,445,719 | 6,148,687 | C3B9 | 12 | -80.850533 | 6.66178 |
10,445,720 | 6,148,687 | C3B9 | 12 | -80.703186 | 6.809127 |
10,445,721 | 6,148,687 | C3B9 | 12 | -80.437746 | 7.074567 |
10,445,722 | 6,148,687 | C3B9 | 12 | -79.702651 | 7.809662 |
10,445,723 | 6,148,687 | C3B9 | 12 | -79.197331 | 8.314982 |
10,445,724 | 6,148,687 | C3B9 | 12 | -78.437416 | 9.074896 |
10,445,725 | 6,148,687 | C3B9 | 12 | -78.719888 | 8.792425 |
10,445,726 | 6,148,687 | C3B9 | 12 | -76.911807 | 10.600506 |
10,445,727 | 6,148,687 | C3B9 | 12 | -75.982455 | 11.529858 |
10,445,728 | 6,148,687 | C3B9 | 12 | -74.84221 | 12.670103 |
10,445,729 | 6,148,687 | C3B9 | 12 | -72.537853 | 14.974459 |
10,445,730 | 6,148,687 | C3B9 | 12 | -71.400193 | 16.11212 |
10,445,731 | 6,148,687 | C3B9 | 12 | -70.248647 | 17.263666 |
10,445,732 | 6,148,687 | C3B9 | 12 | -69.661995 | 17.850318 |
10,445,733 | 6,148,687 | C3B9 | 12 | -68.963137 | 18.549176 |
10,445,734 | 6,148,687 | C3B9 | 12 | -53.491984 | 34.020329 |
10,445,735 | 6,148,687 | C3B9 | 12 | -68.632 | 18.880313 |
10,445,736 | 6,148,687 | C3B9 | 12 | -64.997234 | 22.515079 |
10,445,737 | 6,148,687 | C3B9 | 12 | -63.280986 | 24.231327 |
10,445,738 | 6,148,468 | C3B9 | 12 | -81.203173 | 6.30914 |
10,445,739 | 6,148,468 | C3B9 | 12 | -81.077777 | 6.434536 |
10,445,740 | 6,148,468 | C3B9 | 12 | -80.950424 | 6.561889 |
10,445,741 | 6,148,468 | C3B9 | 12 | -80.811216 | 6.701097 |
10,445,742 | 6,148,468 | C3B9 | 12 | -80.63422 | 6.878093 |
10,445,743 | 6,148,468 | C3B9 | 12 | -80.407943 | 7.104369 |
10,445,744 | 6,148,468 | C3B9 | 12 | -80.118732 | 7.39358 |
10,445,745 | 6,148,468 | C3B9 | 12 | -79.512329 | 7.999984 |
10,445,746 | 6,148,468 | C3B9 | 12 | -76.370221 | 11.142092 |
10,445,747 | 6,148,700 | C3B9 | 12 | -83.68223 | 3.830083 |
10,445,748 | 6,148,700 | C3B9 | 12 | -83.551666 | 3.960647 |
10,445,749 | 6,148,700 | C3B9 | 12 | -83.420631 | 4.091682 |
10,445,750 | 6,148,700 | C3B9 | 12 | -83.27406 | 4.238253 |
10,445,751 | 6,148,700 | C3B9 | 12 | -83.024081 | 4.488232 |
10,445,752 | 6,148,700 | C3B9 | 12 | -82.699359 | 4.812954 |
10,445,753 | 6,148,700 | C3B9 | 12 | -82.551554 | 4.960759 |
10,445,754 | 6,148,700 | C3B9 | 12 | -82.01106 | 5.501253 |
10,445,755 | 6,148,700 | C3B9 | 12 | -81.43146 | 6.080853 |
10,445,756 | 6,148,700 | C3B9 | 12 | -80.689923 | 6.822389 |
10,445,757 | 6,148,700 | C3B9 | 12 | -76.94657 | 10.565743 |
10,445,758 | 6,148,703 | C3B9 | 12 | -82.404531 | 5.107782 |
10,445,759 | 6,148,703 | C3B9 | 12 | -82.055729 | 5.456584 |
10,445,760 | 6,148,703 | C3B9 | 12 | -81.890438 | 5.621875 |
10,445,761 | 6,148,703 | C3B9 | 12 | -81.671495 | 5.840818 |
10,445,762 | 6,148,703 | C3B9 | 12 | -81.872267 | 5.640046 |
10,445,763 | 6,148,703 | C3B9 | 12 | -81.747737 | 5.764576 |
10,445,764 | 6,148,703 | C3B9 | 12 | -81.232571 | 6.279742 |
10,445,765 | 6,148,703 | C3B9 | 12 | -81.033026 | 6.479287 |
10,445,766 | 6,148,703 | C3B9 | 12 | -80.802437 | 6.709876 |
10,445,767 | 6,148,703 | C3B9 | 12 | -80.626558 | 6.885755 |
10,445,768 | 6,148,703 | C3B9 | 12 | -80.264897 | 7.247416 |
10,445,769 | 6,148,703 | C3B9 | 12 | -79.994921 | 7.517392 |
10,445,770 | 6,148,703 | C3B9 | 12 | -79.795833 | 7.71648 |
10,445,771 | 6,148,703 | C3B9 | 12 | -79.485918 | 8.026395 |
10,445,772 | 6,148,703 | C3B9 | 12 | -78.970297 | 8.542016 |
10,445,773 | 6,148,703 | C3B9 | 12 | -76.316786 | 11.195527 |
10,445,774 | 6,148,975 | C3B9 | 12 | -83.193733 | 4.318579 |
10,445,775 | 6,148,975 | C3B9 | 12 | -83.034394 | 4.477919 |
10,445,776 | 6,148,975 | C3B9 | 12 | -82.864062 | 4.648251 |
10,445,777 | 6,148,975 | C3B9 | 12 | -82.736198 | 4.776115 |
10,445,778 | 6,148,975 | C3B9 | 12 | -82.570137 | 4.942176 |
10,445,779 | 6,148,975 | C3B9 | 12 | -82.406334 | 5.105979 |
10,445,780 | 6,148,975 | C3B9 | 12 | -82.279764 | 5.232549 |
10,445,781 | 6,148,975 | C3B9 | 12 | -82.10406 | 5.408252 |
10,445,782 | 6,148,975 | C3B9 | 12 | -81.975134 | 5.537179 |
10,445,783 | 6,148,975 | C3B9 | 12 | -81.690537 | 5.821776 |
10,445,784 | 6,148,975 | C3B9 | 12 | -81.490683 | 6.02163 |
10,445,785 | 6,148,975 | C3B9 | 12 | -81.292627 | 6.219686 |
10,445,786 | 6,148,975 | C3B9 | 12 | -81.053129 | 6.459183 |
10,445,787 | 6,148,975 | C3B9 | 12 | -80.805089 | 6.707223 |
10,445,788 | 6,148,975 | C3B9 | 12 | -80.132541 | 7.379772 |
10,445,789 | 6,148,975 | C3B9 | 12 | -78.9902 | 8.522113 |
10,445,790 | 6,148,975 | C3B9 | 12 | -76.007238 | 11.505075 |
10,445,791 | 6,149,054 | C3B9 | 12 | -82.975903 | 4.53641 |
10,445,792 | 6,149,054 | C3B9 | 12 | -82.843647 | 4.668666 |
10,445,793 | 6,149,054 | C3B9 | 12 | -82.625851 | 4.886462 |
10,445,794 | 6,149,054 | C3B9 | 12 | -82.40236 | 5.109953 |
10,445,795 | 6,149,054 | C3B9 | 12 | -82.258424 | 5.253889 |
10,445,796 | 6,149,054 | C3B9 | 12 | -82.095759 | 5.416554 |
10,445,797 | 6,149,054 | C3B9 | 12 | -81.916413 | 5.5959 |
10,445,798 | 6,149,054 | C3B9 | 12 | -81.69081 | 5.821503 |
10,445,799 | 6,149,054 | C3B9 | 12 | -81.549414 | 5.962899 |
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