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 |
|---|---|---|---|---|---|
10,444,600 | 6,149,130 | C2B10 | 12 | -77.286123 | 9.015169 |
10,444,601 | 6,149,130 | C2B10 | 12 | -76.778091 | 9.523201 |
10,444,602 | 6,149,130 | C2B10 | 12 | -75.99094 | 10.310352 |
10,444,603 | 6,149,327 | C2B10 | 12 | -79.795902 | 6.505389 |
10,444,604 | 6,149,327 | C2B10 | 12 | -79.665152 | 6.63614 |
10,444,605 | 6,149,327 | C2B10 | 12 | -79.528184 | 6.773108 |
10,444,606 | 6,149,327 | C2B10 | 12 | -79.287042 | 7.01425 |
10,444,607 | 6,149,327 | C2B10 | 12 | -79.000638 | 7.300654 |
10,444,608 | 6,149,327 | C2B10 | 12 | -78.47102 | 7.830272 |
10,444,609 | 6,149,327 | C2B10 | 12 | -78.340215 | 7.961077 |
10,444,610 | 6,149,327 | C2B10 | 12 | -78.071232 | 8.23006 |
10,444,611 | 6,149,327 | C2B10 | 12 | -77.782313 | 8.518979 |
10,444,612 | 6,149,327 | C2B10 | 12 | -77.53237 | 8.768922 |
10,444,613 | 6,149,327 | C2B10 | 12 | -77.032722 | 9.26857 |
10,444,614 | 6,149,327 | C2B10 | 12 | -77.472955 | 8.828337 |
10,444,615 | 6,149,327 | C2B10 | 12 | -77.161206 | 9.140086 |
10,444,616 | 6,149,327 | C2B10 | 12 | -77.035521 | 9.265771 |
10,444,617 | 6,149,327 | C2B10 | 12 | -76.908281 | 9.393011 |
10,444,618 | 6,149,327 | C2B10 | 12 | -76.782448 | 9.518844 |
10,444,619 | 6,149,327 | C2B10 | 12 | -76.640241 | 9.661051 |
10,444,620 | 6,149,327 | C2B10 | 12 | -76.500532 | 9.80076 |
10,444,621 | 6,149,327 | C2B10 | 12 | -76.314074 | 9.987218 |
10,444,622 | 6,149,327 | C2B10 | 12 | -75.800785 | 10.500507 |
10,444,623 | 6,149,376 | C2B10 | 12 | -80.718262 | 5.58303 |
10,444,624 | 6,149,376 | C2B10 | 12 | -80.597048 | 5.704244 |
10,444,625 | 6,149,376 | C2B10 | 12 | -80.476373 | 5.824919 |
10,444,626 | 6,149,376 | C2B10 | 12 | -80.321248 | 5.980044 |
10,444,627 | 6,149,376 | C2B10 | 12 | -80.130742 | 6.17055 |
10,444,628 | 6,149,376 | C2B10 | 12 | -79.73972 | 6.561572 |
10,444,629 | 6,149,376 | C2B10 | 12 | -79.254782 | 7.04651 |
10,444,630 | 6,149,376 | C2B10 | 12 | -79.652905 | 6.648387 |
10,444,631 | 6,149,376 | C2B10 | 12 | -79.165871 | 7.135421 |
10,444,632 | 6,149,376 | C2B10 | 12 | -78.892656 | 7.408636 |
10,444,633 | 6,149,376 | C2B10 | 12 | -78.507239 | 7.794053 |
10,444,634 | 6,149,376 | C2B10 | 12 | -78.281073 | 8.020219 |
10,444,635 | 6,149,376 | C2B10 | 12 | -78.038337 | 8.262955 |
10,444,636 | 6,149,376 | C2B10 | 12 | -77.826539 | 8.474753 |
10,444,637 | 6,149,376 | C2B10 | 12 | -77.468742 | 8.83255 |
10,444,638 | 6,149,376 | C2B10 | 12 | -77.70667 | 8.594622 |
10,444,639 | 6,149,376 | C2B10 | 12 | -77.492746 | 8.808546 |
10,444,640 | 6,149,376 | C2B10 | 12 | -77.288249 | 9.013043 |
10,444,641 | 6,149,376 | C2B10 | 12 | -77.021288 | 9.280004 |
10,444,642 | 6,149,376 | C2B10 | 12 | -76.897684 | 9.403608 |
10,444,643 | 6,149,376 | C2B10 | 12 | -76.71875 | 9.582541 |
10,444,644 | 6,149,376 | C2B10 | 12 | -76.34462 | 9.956672 |
10,444,645 | 6,149,376 | C2B10 | 12 | -76.552215 | 9.749077 |
10,444,646 | 6,149,376 | C2B10 | 12 | -76.322874 | 9.978418 |
10,444,647 | 6,149,376 | C2B10 | 12 | -76.231719 | 10.069573 |
10,444,648 | 6,149,377 | C2B10 | 12 | -80.221873 | 6.079419 |
10,444,649 | 6,149,377 | C2B10 | 12 | -80.060793 | 6.240498 |
10,444,650 | 6,149,377 | C2B10 | 12 | -79.937234 | 6.364058 |
10,444,651 | 6,149,377 | C2B10 | 12 | -79.730268 | 6.571024 |
10,444,652 | 6,149,377 | C2B10 | 12 | -79.276728 | 7.024564 |
10,444,653 | 6,149,377 | C2B10 | 12 | -78.947479 | 7.353813 |
10,444,654 | 6,149,377 | C2B10 | 12 | -78.825786 | 7.475506 |
10,444,655 | 6,149,377 | C2B10 | 12 | -78.625008 | 7.676284 |
10,444,656 | 6,149,377 | C2B10 | 12 | -78.064373 | 8.236919 |
10,444,657 | 6,149,377 | C2B10 | 12 | -77.831095 | 8.470196 |
10,444,658 | 6,149,377 | C2B10 | 12 | -77.647026 | 8.654265 |
10,444,659 | 6,149,377 | C2B10 | 12 | -77.407045 | 8.894247 |
10,444,660 | 6,149,377 | C2B10 | 12 | -77.205542 | 9.09575 |
10,444,661 | 6,149,377 | C2B10 | 12 | -77.067569 | 9.233723 |
10,444,662 | 6,149,377 | C2B10 | 12 | -76.939325 | 9.361967 |
10,444,663 | 6,149,377 | C2B10 | 12 | -76.789485 | 9.511807 |
10,444,664 | 6,149,377 | C2B10 | 12 | -76.575182 | 9.726109 |
10,444,665 | 6,149,377 | C2B10 | 12 | -76.358395 | 9.942896 |
10,444,666 | 6,149,378 | C2B10 | 12 | -81.410148 | 4.891144 |
10,444,667 | 6,149,378 | C2B10 | 12 | -81.26743 | 5.033861 |
10,444,668 | 6,149,378 | C2B10 | 12 | -81.135508 | 5.165784 |
10,444,669 | 6,149,378 | C2B10 | 12 | -80.951098 | 5.350194 |
10,444,670 | 6,149,378 | C2B10 | 12 | -80.590841 | 5.710451 |
10,444,671 | 6,149,378 | C2B10 | 12 | -80.224701 | 6.076591 |
10,444,672 | 6,149,378 | C2B10 | 12 | -80.059918 | 6.241374 |
10,444,673 | 6,149,378 | C2B10 | 12 | -79.537028 | 6.764263 |
10,444,674 | 6,149,378 | C2B10 | 12 | -79.304849 | 6.996443 |
10,444,675 | 6,149,378 | C2B10 | 12 | -78.823998 | 7.477294 |
10,444,676 | 6,149,378 | C2B10 | 12 | -78.416251 | 7.885041 |
10,444,677 | 6,149,378 | C2B10 | 12 | -78.023384 | 8.277908 |
10,444,678 | 6,149,378 | C2B10 | 12 | -77.598908 | 8.702384 |
10,444,679 | 6,149,378 | C2B10 | 12 | -77.338877 | 8.962415 |
10,444,680 | 6,149,378 | C2B10 | 12 | -77.035524 | 9.265768 |
10,444,681 | 6,149,378 | C2B10 | 12 | -76.863576 | 9.437716 |
10,444,682 | 6,149,378 | C2B10 | 12 | -76.656307 | 9.644985 |
10,444,683 | 6,149,378 | C2B10 | 12 | -76.320565 | 9.980727 |
10,444,684 | 6,149,789 | C2B10 | 12 | -78.250506 | 8.050786 |
10,444,685 | 6,149,789 | C2B10 | 12 | -78.121425 | 8.179867 |
10,444,686 | 6,149,789 | C2B10 | 12 | -77.964365 | 8.336927 |
10,444,687 | 6,149,789 | C2B10 | 12 | -77.610526 | 8.690766 |
10,444,688 | 6,149,789 | C2B10 | 12 | -77.343383 | 8.957909 |
10,444,689 | 6,149,789 | C2B10 | 12 | -77.148377 | 9.152915 |
10,444,690 | 6,149,789 | C2B10 | 12 | -76.976042 | 9.325249 |
10,444,691 | 6,149,789 | C2B10 | 12 | -76.83403 | 9.467262 |
10,444,692 | 6,149,789 | C2B10 | 12 | -76.014956 | 10.286335 |
10,444,693 | 6,149,789 | C2B10 | 12 | -76.832328 | 9.468964 |
10,444,694 | 6,149,789 | C2B10 | 12 | -76.67317 | 9.628122 |
10,444,695 | 6,149,789 | C2B10 | 12 | -76.490358 | 9.810934 |
10,444,696 | 6,149,789 | C2B10 | 12 | -76.123495 | 10.177797 |
10,444,697 | 4,449,676 | Br8Sr8 | 16 | -49.66358 | -8.191905 |
10,444,698 | 4,449,676 | Br8Sr8 | 16 | -49.663557 | -8.191883 |
10,444,699 | 6,149,803 | C2B10 | 12 | -77.942077 | 8.359215 |
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