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 |
|---|---|---|---|---|---|
10,445,600 | 6,148,280 | C3B9 | 12 | -80.632027 | 6.880286 |
10,445,601 | 6,148,280 | C3B9 | 12 | -77.017648 | 10.494665 |
10,445,602 | 6,148,291 | C3B9 | 12 | -82.821893 | 4.69042 |
10,445,603 | 6,148,291 | C3B9 | 12 | -82.69325 | 4.819063 |
10,445,604 | 6,148,291 | C3B9 | 12 | -82.546988 | 4.965325 |
10,445,605 | 6,148,291 | C3B9 | 12 | -82.233824 | 5.278489 |
10,445,606 | 6,148,291 | C3B9 | 12 | -82.025629 | 5.486684 |
10,445,607 | 6,148,291 | C3B9 | 12 | -81.85083 | 5.661483 |
10,445,608 | 6,148,291 | C3B9 | 12 | -81.990896 | 5.521416 |
10,445,609 | 6,148,291 | C3B9 | 12 | -81.843074 | 5.669238 |
10,445,610 | 6,148,291 | C3B9 | 12 | -81.64334 | 5.868972 |
10,445,611 | 6,148,291 | C3B9 | 12 | -81.456285 | 6.056028 |
10,445,612 | 6,148,291 | C3B9 | 12 | -81.245533 | 6.266779 |
10,445,613 | 6,148,291 | C3B9 | 12 | -81.039727 | 6.472585 |
10,445,614 | 6,148,291 | C3B9 | 12 | -80.910971 | 6.601342 |
10,445,615 | 6,148,291 | C3B9 | 12 | -80.78819 | 6.724123 |
10,445,616 | 6,148,291 | C3B9 | 12 | -80.243807 | 7.268506 |
10,445,617 | 6,148,291 | C3B9 | 12 | -80.739601 | 6.772712 |
10,445,618 | 6,148,291 | C3B9 | 12 | -80.618465 | 6.893848 |
10,445,619 | 6,148,291 | C3B9 | 12 | -80.477067 | 7.035246 |
10,445,620 | 6,148,291 | C3B9 | 12 | -80.30963 | 7.202682 |
10,445,621 | 6,148,291 | C3B9 | 12 | -80.066972 | 7.44534 |
10,445,622 | 6,148,291 | C3B9 | 12 | -79.716237 | 7.796076 |
10,445,623 | 6,148,291 | C3B9 | 12 | -78.879671 | 8.632642 |
10,445,624 | 6,148,291 | C3B9 | 12 | -76.018957 | 11.493356 |
10,445,625 | 6,148,296 | C3B9 | 12 | -81.37738 | 6.134932 |
10,445,626 | 6,148,296 | C3B9 | 12 | -81.245964 | 6.266349 |
10,445,627 | 6,148,296 | C3B9 | 12 | -81.100342 | 6.41197 |
10,445,628 | 6,148,296 | C3B9 | 12 | -80.967893 | 6.54442 |
10,445,629 | 6,148,296 | C3B9 | 12 | -80.580861 | 6.931451 |
10,445,630 | 6,148,296 | C3B9 | 12 | -79.808607 | 7.703706 |
10,445,631 | 6,148,296 | C3B9 | 12 | -76.444005 | 11.068308 |
10,445,632 | 6,148,306 | C3B9 | 12 | -83.766528 | 3.745785 |
10,445,633 | 6,148,306 | C3B9 | 12 | -83.612963 | 3.899349 |
10,445,634 | 6,148,306 | C3B9 | 12 | -83.462559 | 4.049754 |
10,445,635 | 6,148,306 | C3B9 | 12 | -83.248677 | 4.263635 |
10,445,636 | 6,148,306 | C3B9 | 12 | -83.116908 | 4.395405 |
10,445,637 | 6,148,306 | C3B9 | 12 | -82.920667 | 4.591645 |
10,445,638 | 6,148,306 | C3B9 | 12 | -82.74591 | 4.766403 |
10,445,639 | 6,148,306 | C3B9 | 12 | -82.485674 | 5.026639 |
10,445,640 | 6,148,306 | C3B9 | 12 | -82.360609 | 5.151704 |
10,445,641 | 6,148,306 | C3B9 | 12 | -82.091926 | 5.420386 |
10,445,642 | 6,148,306 | C3B9 | 12 | -81.950098 | 5.562215 |
10,445,643 | 6,148,306 | C3B9 | 12 | -81.591693 | 5.92062 |
10,445,644 | 6,148,306 | C3B9 | 12 | -81.136071 | 6.376242 |
10,445,645 | 6,148,306 | C3B9 | 12 | -80.48428 | 7.028033 |
10,445,646 | 6,148,306 | C3B9 | 12 | -77.014027 | 10.498286 |
10,445,647 | 6,148,466 | C3B9 | 12 | -82.97596 | 4.536353 |
10,445,648 | 6,148,466 | C3B9 | 12 | -82.852257 | 4.660055 |
10,445,649 | 6,148,466 | C3B9 | 12 | -82.702847 | 4.809466 |
10,445,650 | 6,148,466 | C3B9 | 12 | -82.525256 | 4.987056 |
10,445,651 | 6,148,466 | C3B9 | 12 | -82.242532 | 5.269781 |
10,445,652 | 6,148,466 | C3B9 | 12 | -82.48565 | 5.026662 |
10,445,653 | 6,148,466 | C3B9 | 12 | -82.242723 | 5.26959 |
10,445,654 | 6,148,466 | C3B9 | 12 | -82.118604 | 5.393709 |
10,445,655 | 6,148,466 | C3B9 | 12 | -81.937895 | 5.574418 |
10,445,656 | 6,148,466 | C3B9 | 12 | -81.80735 | 5.704963 |
10,445,657 | 6,148,466 | C3B9 | 12 | -81.681871 | 5.830442 |
10,445,658 | 6,148,466 | C3B9 | 12 | -81.538678 | 5.973635 |
10,445,659 | 6,148,466 | C3B9 | 12 | -81.389993 | 6.12232 |
10,445,660 | 6,148,466 | C3B9 | 12 | -81.190237 | 6.322076 |
10,445,661 | 6,148,466 | C3B9 | 12 | -81.068329 | 6.443984 |
10,445,662 | 6,148,466 | C3B9 | 12 | -80.845738 | 6.666575 |
10,445,663 | 6,148,466 | C3B9 | 12 | -80.694397 | 6.817916 |
10,445,664 | 6,148,466 | C3B9 | 12 | -80.462989 | 7.049324 |
10,445,665 | 6,148,466 | C3B9 | 12 | -79.993159 | 7.519153 |
10,445,666 | 6,148,466 | C3B9 | 12 | -79.712004 | 7.800309 |
10,445,667 | 6,148,466 | C3B9 | 12 | -79.455169 | 8.057144 |
10,445,668 | 6,148,466 | C3B9 | 12 | -76.947017 | 10.565296 |
10,445,669 | 6,148,466 | C3B9 | 12 | -76.756366 | 10.755946 |
10,445,670 | 6,148,466 | C3B9 | 12 | -63.813714 | 23.698598 |
10,445,671 | 6,148,466 | C3B9 | 12 | -72.566297 | 14.946016 |
10,445,672 | 6,148,466 | C3B9 | 12 | -72.383027 | 15.129285 |
10,445,673 | 6,148,466 | C3B9 | 12 | -63.036513 | 24.4758 |
10,445,674 | 6,148,685 | C3B9 | 12 | -81.980851 | 5.531462 |
10,445,675 | 6,148,685 | C3B9 | 12 | -81.857839 | 5.654474 |
10,445,676 | 6,148,685 | C3B9 | 12 | -81.72376 | 5.788553 |
10,445,677 | 6,148,685 | C3B9 | 12 | -81.56558 | 5.946732 |
10,445,678 | 6,148,685 | C3B9 | 12 | -81.430266 | 6.082047 |
10,445,679 | 6,148,685 | C3B9 | 12 | -81.225521 | 6.286792 |
10,445,680 | 6,148,685 | C3B9 | 12 | -81.086975 | 6.425338 |
10,445,681 | 6,148,685 | C3B9 | 12 | -80.931336 | 6.580977 |
10,445,682 | 6,148,685 | C3B9 | 12 | -80.716449 | 6.795864 |
10,445,683 | 6,148,685 | C3B9 | 12 | -80.420356 | 7.091957 |
10,445,684 | 6,148,685 | C3B9 | 12 | -80.258911 | 7.253402 |
10,445,685 | 6,148,685 | C3B9 | 12 | -79.779044 | 7.733269 |
10,445,686 | 6,148,685 | C3B9 | 12 | -79.314765 | 8.197548 |
10,445,687 | 6,148,685 | C3B9 | 12 | -78.770934 | 8.741379 |
10,445,688 | 6,148,685 | C3B9 | 12 | -78.405744 | 9.106569 |
10,445,689 | 6,148,685 | C3B9 | 12 | -77.639401 | 9.872912 |
10,445,690 | 6,148,685 | C3B9 | 12 | -77.27798 | 10.234332 |
10,445,691 | 6,148,685 | C3B9 | 12 | -76.446798 | 11.065515 |
10,445,692 | 6,148,685 | C3B9 | 12 | -75.365307 | 12.147006 |
10,445,693 | 6,148,685 | C3B9 | 12 | -74.891341 | 12.620972 |
10,445,694 | 6,148,685 | C3B9 | 12 | -74.720852 | 12.791461 |
10,445,695 | 6,148,685 | C3B9 | 12 | -72.94242 | 14.569893 |
10,445,696 | 6,148,685 | C3B9 | 12 | -71.124409 | 16.387904 |
10,445,697 | 6,148,685 | C3B9 | 12 | -70.342922 | 17.169391 |
10,445,698 | 6,148,685 | C3B9 | 12 | -69.811409 | 17.700904 |
10,445,699 | 6,148,685 | C3B9 | 12 | -68.939062 | 18.573251 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.