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 |
|---|---|---|---|---|---|
10,443,600 | 6,149,053 | C4B8 | 12 | -84.792569 | 3.930764 |
10,443,601 | 6,149,053 | C4B8 | 12 | -84.639095 | 4.084239 |
10,443,602 | 6,149,053 | C4B8 | 12 | -84.49546 | 4.227874 |
10,443,603 | 6,149,053 | C4B8 | 12 | -84.357105 | 4.366229 |
10,443,604 | 6,149,053 | C4B8 | 12 | -84.207134 | 4.516199 |
10,443,605 | 6,149,053 | C4B8 | 12 | -83.917526 | 4.805807 |
10,443,606 | 6,149,053 | C4B8 | 12 | -83.607646 | 5.115688 |
10,443,607 | 6,149,053 | C4B8 | 12 | -83.02417 | 5.699164 |
10,443,608 | 6,149,053 | C4B8 | 12 | -82.889245 | 5.834089 |
10,443,609 | 6,149,053 | C4B8 | 12 | -79.369558 | 9.353775 |
10,443,610 | 6,149,073 | C4B8 | 12 | -85.515381 | 3.207953 |
10,443,611 | 6,149,073 | C4B8 | 12 | -85.382186 | 3.341147 |
10,443,612 | 6,149,073 | C4B8 | 12 | -85.212568 | 3.510766 |
10,443,613 | 6,149,073 | C4B8 | 12 | -85.068985 | 3.654349 |
10,443,614 | 6,149,073 | C4B8 | 12 | -84.944872 | 3.778462 |
10,443,615 | 6,149,073 | C4B8 | 12 | -84.809103 | 3.91423 |
10,443,616 | 6,149,073 | C4B8 | 12 | -84.679158 | 4.044176 |
10,443,617 | 6,149,073 | C4B8 | 12 | -84.548947 | 4.174387 |
10,443,618 | 6,149,073 | C4B8 | 12 | -84.378024 | 4.345309 |
10,443,619 | 6,149,073 | C4B8 | 12 | -84.085879 | 4.637454 |
10,443,620 | 6,149,073 | C4B8 | 12 | -83.27737 | 5.445964 |
10,443,621 | 6,149,073 | C4B8 | 12 | -79.262314 | 9.46102 |
10,443,622 | 6,149,627 | C4B8 | 12 | -84.195687 | 4.527647 |
10,443,623 | 6,149,627 | C4B8 | 12 | -84.00123 | 4.722104 |
10,443,624 | 6,149,627 | C4B8 | 12 | -83.866541 | 4.856793 |
10,443,625 | 6,149,627 | C4B8 | 12 | -83.634734 | 5.0886 |
10,443,626 | 6,149,627 | C4B8 | 12 | -83.408724 | 5.31461 |
10,443,627 | 6,149,627 | C4B8 | 12 | -83.160323 | 5.56301 |
10,443,628 | 6,149,627 | C4B8 | 12 | -82.925006 | 5.798327 |
10,443,629 | 6,149,627 | C4B8 | 12 | -82.792499 | 5.930835 |
10,443,630 | 6,149,627 | C4B8 | 12 | -82.589855 | 6.133479 |
10,443,631 | 6,149,627 | C4B8 | 12 | -82.41216 | 6.311173 |
10,443,632 | 6,149,627 | C4B8 | 12 | -82.249192 | 6.474141 |
10,443,633 | 6,149,627 | C4B8 | 12 | -81.744737 | 6.978597 |
10,443,634 | 6,149,627 | C4B8 | 12 | -81.550384 | 7.17295 |
10,443,635 | 6,149,627 | C4B8 | 12 | -78.943595 | 9.779738 |
10,443,636 | 6,149,086 | C4B8 | 12 | -86.267581 | 2.455753 |
10,443,637 | 6,149,086 | C4B8 | 12 | -86.131122 | 2.592212 |
10,443,638 | 6,149,086 | C4B8 | 12 | -86.003024 | 2.72031 |
10,443,639 | 6,149,086 | C4B8 | 12 | -85.860296 | 2.863038 |
10,443,640 | 6,149,086 | C4B8 | 12 | -85.689503 | 3.033831 |
10,443,641 | 6,149,086 | C4B8 | 12 | -85.546007 | 3.177327 |
10,443,642 | 6,149,086 | C4B8 | 12 | -85.357697 | 3.365637 |
10,443,643 | 6,149,086 | C4B8 | 12 | -85.535973 | 3.18736 |
10,443,644 | 6,149,086 | C4B8 | 12 | -85.379865 | 3.343468 |
10,443,645 | 6,149,086 | C4B8 | 12 | -85.243406 | 3.479928 |
10,443,646 | 6,149,086 | C4B8 | 12 | -85.099507 | 3.623826 |
10,443,647 | 6,149,086 | C4B8 | 12 | -84.950505 | 3.772829 |
10,443,648 | 6,149,086 | C4B8 | 12 | -84.827166 | 3.896168 |
10,443,649 | 6,149,086 | C4B8 | 12 | -84.694555 | 4.028778 |
10,443,650 | 6,149,086 | C4B8 | 12 | -84.557829 | 4.165505 |
10,443,651 | 6,149,086 | C4B8 | 12 | -84.423212 | 4.300122 |
10,443,652 | 6,149,086 | C4B8 | 12 | -84.140045 | 4.583289 |
10,443,653 | 6,149,086 | C4B8 | 12 | -83.477623 | 5.245711 |
10,443,654 | 6,149,086 | C4B8 | 12 | -79.537272 | 9.186062 |
10,443,655 | 6,149,094 | C4B8 | 12 | -85.256144 | 3.46719 |
10,443,656 | 6,149,094 | C4B8 | 12 | -85.129337 | 3.593997 |
10,443,657 | 6,149,094 | C4B8 | 12 | -84.956416 | 3.766918 |
10,443,658 | 6,149,094 | C4B8 | 12 | -84.812216 | 3.911118 |
10,443,659 | 6,149,094 | C4B8 | 12 | -84.634767 | 4.088567 |
10,443,660 | 6,149,094 | C4B8 | 12 | -84.505906 | 4.217427 |
10,443,661 | 6,149,094 | C4B8 | 12 | -84.221234 | 4.5021 |
10,443,662 | 6,149,094 | C4B8 | 12 | -83.967155 | 4.756178 |
10,443,663 | 6,149,094 | C4B8 | 12 | -83.361582 | 5.361752 |
10,443,664 | 6,149,094 | C4B8 | 12 | -82.748879 | 5.974455 |
10,443,665 | 6,149,094 | C4B8 | 12 | -82.60421 | 6.119124 |
10,443,666 | 6,149,094 | C4B8 | 12 | -79.149026 | 9.574308 |
10,443,667 | 6,149,098 | C4B8 | 12 | -84.804895 | 3.918439 |
10,443,668 | 6,149,098 | C4B8 | 12 | -84.628503 | 4.094831 |
10,443,669 | 6,149,098 | C4B8 | 12 | -84.493208 | 4.230126 |
10,443,670 | 6,149,098 | C4B8 | 12 | -84.28707 | 4.436264 |
10,443,671 | 6,149,098 | C4B8 | 12 | -84.093337 | 4.629997 |
10,443,672 | 6,149,098 | C4B8 | 12 | -83.943236 | 4.780098 |
10,443,673 | 6,149,098 | C4B8 | 12 | -83.704873 | 5.01846 |
10,443,674 | 6,149,098 | C4B8 | 12 | -83.576786 | 5.146548 |
10,443,675 | 6,149,098 | C4B8 | 12 | -83.443168 | 5.280166 |
10,443,676 | 6,149,098 | C4B8 | 12 | -83.243519 | 5.479815 |
10,443,677 | 6,149,098 | C4B8 | 12 | -83.030896 | 5.692437 |
10,443,678 | 6,149,098 | C4B8 | 12 | -82.256877 | 6.466456 |
10,443,679 | 6,149,098 | C4B8 | 12 | -78.838335 | 9.884999 |
10,443,680 | 6,149,102 | C4B8 | 12 | -86.065203 | 2.65813 |
10,443,681 | 6,149,102 | C4B8 | 12 | -85.933655 | 2.789679 |
10,443,682 | 6,149,102 | C4B8 | 12 | -85.784136 | 2.939198 |
10,443,683 | 6,149,102 | C4B8 | 12 | -85.615849 | 3.107485 |
10,443,684 | 6,149,102 | C4B8 | 12 | -85.459093 | 3.26424 |
10,443,685 | 6,149,102 | C4B8 | 12 | -85.269775 | 3.453559 |
10,443,686 | 6,149,102 | C4B8 | 12 | -85.143837 | 3.579497 |
10,443,687 | 6,149,102 | C4B8 | 12 | -84.882118 | 3.841216 |
10,443,688 | 6,149,102 | C4B8 | 12 | -84.715351 | 4.007983 |
10,443,689 | 6,149,102 | C4B8 | 12 | -84.380256 | 4.343077 |
10,443,690 | 6,149,102 | C4B8 | 12 | -84.251351 | 4.471983 |
10,443,691 | 6,149,102 | C4B8 | 12 | -83.782026 | 4.941307 |
10,443,692 | 6,149,102 | C4B8 | 12 | -79.500178 | 9.223156 |
10,443,693 | 6,149,103 | C4B8 | 12 | -85.251454 | 3.47188 |
10,443,694 | 6,149,103 | C4B8 | 12 | -85.128715 | 3.594619 |
10,443,695 | 6,149,103 | C4B8 | 12 | -85.004899 | 3.718435 |
10,443,696 | 6,149,103 | C4B8 | 12 | -84.863439 | 3.859895 |
10,443,697 | 6,149,103 | C4B8 | 12 | -84.643544 | 4.07979 |
10,443,698 | 6,149,103 | C4B8 | 12 | -84.510633 | 4.212701 |
10,443,699 | 6,149,103 | C4B8 | 12 | -84.212996 | 4.510337 |
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