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 |
|---|---|---|---|---|---|
10,444,500 | 6,148,705 | C2B10 | 12 | -80.619751 | 5.681541 |
10,444,501 | 6,148,705 | C2B10 | 12 | -80.466711 | 5.834581 |
10,444,502 | 6,148,705 | C2B10 | 12 | -80.156789 | 6.144503 |
10,444,503 | 6,148,705 | C2B10 | 12 | -79.886685 | 6.414607 |
10,444,504 | 6,148,705 | C2B10 | 12 | -79.643468 | 6.657824 |
10,444,505 | 6,148,705 | C2B10 | 12 | -79.203008 | 7.098284 |
10,444,506 | 6,148,705 | C2B10 | 12 | -78.933298 | 7.367993 |
10,444,507 | 6,148,705 | C2B10 | 12 | -78.758359 | 7.542933 |
10,444,508 | 6,148,705 | C2B10 | 12 | -78.419699 | 7.881593 |
10,444,509 | 6,148,705 | C2B10 | 12 | -78.184336 | 8.116956 |
10,444,510 | 6,148,705 | C2B10 | 12 | -78.054308 | 8.246984 |
10,444,511 | 6,148,705 | C2B10 | 12 | -77.800286 | 8.501006 |
10,444,512 | 6,148,705 | C2B10 | 12 | -77.508826 | 8.792465 |
10,444,513 | 6,148,705 | C2B10 | 12 | -77.252217 | 9.049075 |
10,444,514 | 6,148,705 | C2B10 | 12 | -76.742582 | 9.55871 |
10,444,515 | 6,148,711 | C2B10 | 12 | -80.275311 | 6.02598 |
10,444,516 | 6,148,711 | C2B10 | 12 | -80.105946 | 6.195346 |
10,444,517 | 6,148,711 | C2B10 | 12 | -79.951513 | 6.349779 |
10,444,518 | 6,148,711 | C2B10 | 12 | -79.792913 | 6.508379 |
10,444,519 | 6,148,711 | C2B10 | 12 | -79.59852 | 6.702772 |
10,444,520 | 6,148,711 | C2B10 | 12 | -79.473558 | 6.827734 |
10,444,521 | 6,148,711 | C2B10 | 12 | -79.292316 | 7.008976 |
10,444,522 | 6,148,711 | C2B10 | 12 | -79.156503 | 7.144789 |
10,444,523 | 6,148,711 | C2B10 | 12 | -78.98499 | 7.316302 |
10,444,524 | 6,148,711 | C2B10 | 12 | -78.772477 | 7.528814 |
10,444,525 | 6,148,711 | C2B10 | 12 | -78.410843 | 7.890449 |
10,444,526 | 6,148,711 | C2B10 | 12 | -78.204475 | 8.096817 |
10,444,527 | 6,148,711 | C2B10 | 12 | -77.875488 | 8.425803 |
10,444,528 | 6,148,711 | C2B10 | 12 | -77.741356 | 8.559936 |
10,444,529 | 6,148,711 | C2B10 | 12 | -77.387128 | 8.914163 |
10,444,530 | 6,148,711 | C2B10 | 12 | -76.949333 | 9.351959 |
10,444,531 | 6,148,712 | C2B10 | 12 | -79.427548 | 6.873744 |
10,444,532 | 6,148,712 | C2B10 | 12 | -79.300777 | 7.000515 |
10,444,533 | 6,148,712 | C2B10 | 12 | -79.175067 | 7.126224 |
10,444,534 | 6,148,712 | C2B10 | 12 | -79.031542 | 7.26975 |
10,444,535 | 6,148,712 | C2B10 | 12 | -78.847408 | 7.453884 |
10,444,536 | 6,148,712 | C2B10 | 12 | -78.706627 | 7.594665 |
10,444,537 | 6,148,712 | C2B10 | 12 | -78.557939 | 7.743353 |
10,444,538 | 6,148,712 | C2B10 | 12 | -78.369181 | 7.932111 |
10,444,539 | 6,148,712 | C2B10 | 12 | -78.236654 | 8.064638 |
10,444,540 | 6,148,712 | C2B10 | 12 | -78.035284 | 8.266008 |
10,444,541 | 6,148,712 | C2B10 | 12 | -77.839258 | 8.462034 |
10,444,542 | 6,148,712 | C2B10 | 12 | -77.608125 | 8.693167 |
10,444,543 | 6,148,712 | C2B10 | 12 | -77.400559 | 8.900733 |
10,444,544 | 6,148,712 | C2B10 | 12 | -77.256749 | 9.044543 |
10,444,545 | 6,148,712 | C2B10 | 12 | -76.867355 | 9.433937 |
10,444,546 | 6,148,713 | C2B10 | 12 | -80.607374 | 5.693918 |
10,444,547 | 6,148,713 | C2B10 | 12 | -80.475005 | 5.826287 |
10,444,548 | 6,148,713 | C2B10 | 12 | -80.354203 | 5.947088 |
10,444,549 | 6,148,713 | C2B10 | 12 | -80.188724 | 6.112568 |
10,444,550 | 6,148,713 | C2B10 | 12 | -79.929422 | 6.371869 |
10,444,551 | 6,148,713 | C2B10 | 12 | -79.741113 | 6.560179 |
10,444,552 | 6,148,713 | C2B10 | 12 | -79.321448 | 6.979844 |
10,444,553 | 6,148,713 | C2B10 | 12 | -78.93906 | 7.362232 |
10,444,554 | 6,148,713 | C2B10 | 12 | -78.481053 | 7.820239 |
10,444,555 | 6,148,713 | C2B10 | 12 | -78.723582 | 7.57771 |
10,444,556 | 6,148,713 | C2B10 | 12 | -78.160119 | 8.141173 |
10,444,557 | 6,148,713 | C2B10 | 12 | -77.842245 | 8.459047 |
10,444,558 | 6,148,713 | C2B10 | 12 | -77.521477 | 8.779815 |
10,444,559 | 6,148,713 | C2B10 | 12 | -77.37229 | 8.929002 |
10,444,560 | 6,148,713 | C2B10 | 12 | -77.212646 | 9.088645 |
10,444,561 | 6,148,713 | C2B10 | 12 | -77.045153 | 9.256139 |
10,444,562 | 6,148,713 | C2B10 | 12 | -76.916198 | 9.385094 |
10,444,563 | 6,148,713 | C2B10 | 12 | -76.722643 | 9.578648 |
10,444,564 | 6,148,713 | C2B10 | 12 | -76.531686 | 9.769605 |
10,444,565 | 6,148,713 | C2B10 | 12 | -76.006194 | 10.295098 |
10,444,566 | 6,149,129 | C2B10 | 12 | -81.497905 | 4.803387 |
10,444,567 | 6,149,129 | C2B10 | 12 | -81.344987 | 4.956305 |
10,444,568 | 6,149,129 | C2B10 | 12 | -81.139845 | 5.161447 |
10,444,569 | 6,149,129 | C2B10 | 12 | -80.929977 | 5.371315 |
10,444,570 | 6,149,129 | C2B10 | 12 | -80.79587 | 5.505422 |
10,444,571 | 6,149,129 | C2B10 | 12 | -80.621743 | 5.679549 |
10,444,572 | 6,149,129 | C2B10 | 12 | -80.460879 | 5.840413 |
10,444,573 | 6,149,129 | C2B10 | 12 | -80.290232 | 6.01106 |
10,444,574 | 6,149,129 | C2B10 | 12 | -80.080367 | 6.220924 |
10,444,575 | 6,149,129 | C2B10 | 12 | -79.929126 | 6.372166 |
10,444,576 | 6,149,129 | C2B10 | 12 | -79.754711 | 6.546581 |
10,444,577 | 6,149,129 | C2B10 | 12 | -79.477604 | 6.823688 |
10,444,578 | 6,149,129 | C2B10 | 12 | -79.280148 | 7.021144 |
10,444,579 | 6,149,129 | C2B10 | 12 | -79.043908 | 7.257384 |
10,444,580 | 6,149,129 | C2B10 | 12 | -78.784596 | 7.516696 |
10,444,581 | 6,149,129 | C2B10 | 12 | -78.620894 | 7.680398 |
10,444,582 | 6,149,129 | C2B10 | 12 | -78.44198 | 7.859312 |
10,444,583 | 6,149,129 | C2B10 | 12 | -78.262677 | 8.038615 |
10,444,584 | 6,149,129 | C2B10 | 12 | -78.015873 | 8.285419 |
10,444,585 | 6,149,129 | C2B10 | 12 | -77.799128 | 8.502164 |
10,444,586 | 6,149,129 | C2B10 | 12 | -77.617058 | 8.684234 |
10,444,587 | 6,149,129 | C2B10 | 12 | -77.324525 | 8.976767 |
10,444,588 | 6,149,129 | C2B10 | 12 | -76.765494 | 9.535798 |
10,444,589 | 6,149,130 | C2B10 | 12 | -79.564219 | 6.737073 |
10,444,590 | 6,149,130 | C2B10 | 12 | -79.433943 | 6.867349 |
10,444,591 | 6,149,130 | C2B10 | 12 | -79.152406 | 7.148886 |
10,444,592 | 6,149,130 | C2B10 | 12 | -79.016411 | 7.284881 |
10,444,593 | 6,149,130 | C2B10 | 12 | -78.866653 | 7.434639 |
10,444,594 | 6,149,130 | C2B10 | 12 | -78.653466 | 7.647826 |
10,444,595 | 6,149,130 | C2B10 | 12 | -78.502434 | 7.798858 |
10,444,596 | 6,149,130 | C2B10 | 12 | -78.347925 | 7.953367 |
10,444,597 | 6,149,130 | C2B10 | 12 | -78.211581 | 8.089711 |
10,444,598 | 6,149,130 | C2B10 | 12 | -77.978056 | 8.323236 |
10,444,599 | 6,149,130 | C2B10 | 12 | -77.675249 | 8.626043 |
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