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 |
|---|---|---|---|---|---|
10,445,500 | 6,147,882 | C3B9 | 12 | -80.661347 | 6.850966 |
10,445,501 | 6,147,882 | C3B9 | 12 | -80.400848 | 7.111464 |
10,445,502 | 6,147,882 | C3B9 | 12 | -79.978924 | 7.533389 |
10,445,503 | 6,147,882 | C3B9 | 12 | -79.226476 | 8.285836 |
10,445,504 | 6,147,882 | C3B9 | 12 | -76.369996 | 11.142317 |
10,445,505 | 6,147,887 | C3B9 | 12 | -83.888539 | 3.623773 |
10,445,506 | 6,147,887 | C3B9 | 12 | -83.762063 | 3.75025 |
10,445,507 | 6,147,887 | C3B9 | 12 | -83.634197 | 3.878116 |
10,445,508 | 6,147,887 | C3B9 | 12 | -83.489576 | 4.022736 |
10,445,509 | 6,147,887 | C3B9 | 12 | -83.275259 | 4.237054 |
10,445,510 | 6,147,887 | C3B9 | 12 | -83.103607 | 4.408706 |
10,445,511 | 6,147,887 | C3B9 | 12 | -82.927954 | 4.584359 |
10,445,512 | 6,147,887 | C3B9 | 12 | -82.78017 | 4.732142 |
10,445,513 | 6,147,887 | C3B9 | 12 | -82.569786 | 4.942527 |
10,445,514 | 6,147,887 | C3B9 | 12 | -82.397216 | 5.115097 |
10,445,515 | 6,147,887 | C3B9 | 12 | -82.202034 | 5.310279 |
10,445,516 | 6,147,887 | C3B9 | 12 | -81.920712 | 5.591601 |
10,445,517 | 6,147,887 | C3B9 | 12 | -81.62891 | 5.883403 |
10,445,518 | 6,147,887 | C3B9 | 12 | -81.262121 | 6.250192 |
10,445,519 | 6,147,887 | C3B9 | 12 | -80.917215 | 6.595098 |
10,445,520 | 6,147,887 | C3B9 | 12 | -80.314716 | 7.197596 |
10,445,521 | 6,147,887 | C3B9 | 12 | -79.589236 | 7.923077 |
10,445,522 | 6,147,887 | C3B9 | 12 | -76.657147 | 10.855166 |
10,445,523 | 6,147,900 | C3B9 | 12 | -83.795097 | 3.717216 |
10,445,524 | 6,147,900 | C3B9 | 12 | -83.608715 | 3.903597 |
10,445,525 | 6,147,900 | C3B9 | 12 | -83.46713 | 4.045183 |
10,445,526 | 6,147,900 | C3B9 | 12 | -83.245671 | 4.266641 |
10,445,527 | 6,147,900 | C3B9 | 12 | -82.942519 | 4.569794 |
10,445,528 | 6,147,900 | C3B9 | 12 | -82.610348 | 4.901965 |
10,445,529 | 6,147,900 | C3B9 | 12 | -82.335734 | 5.176579 |
10,445,530 | 6,147,900 | C3B9 | 12 | -82.158144 | 5.354168 |
10,445,531 | 6,147,900 | C3B9 | 12 | -82.017741 | 5.494572 |
10,445,532 | 6,147,900 | C3B9 | 12 | -81.845378 | 5.666935 |
10,445,533 | 6,147,900 | C3B9 | 12 | -81.681134 | 5.831178 |
10,445,534 | 6,147,900 | C3B9 | 12 | -81.533833 | 5.97848 |
10,445,535 | 6,147,900 | C3B9 | 12 | -81.185048 | 6.327264 |
10,445,536 | 6,147,900 | C3B9 | 12 | -80.696117 | 6.816196 |
10,445,537 | 6,147,900 | C3B9 | 12 | -79.993891 | 7.518422 |
10,445,538 | 6,147,900 | C3B9 | 12 | -76.919258 | 10.593054 |
10,445,539 | 6,147,901 | C3B9 | 12 | -82.522898 | 4.989415 |
10,445,540 | 6,147,901 | C3B9 | 12 | -82.395577 | 5.116736 |
10,445,541 | 6,147,901 | C3B9 | 12 | -82.274639 | 5.237674 |
10,445,542 | 6,147,901 | C3B9 | 12 | -82.093074 | 5.419239 |
10,445,543 | 6,147,901 | C3B9 | 12 | -81.955637 | 5.556675 |
10,445,544 | 6,147,901 | C3B9 | 12 | -81.795714 | 5.716598 |
10,445,545 | 6,147,901 | C3B9 | 12 | -81.637093 | 5.87522 |
10,445,546 | 6,147,901 | C3B9 | 12 | -81.508725 | 6.003588 |
10,445,547 | 6,147,901 | C3B9 | 12 | -81.380529 | 6.131783 |
10,445,548 | 6,147,901 | C3B9 | 12 | -81.236357 | 6.275956 |
10,445,549 | 6,147,901 | C3B9 | 12 | -80.959632 | 6.552681 |
10,445,550 | 6,147,901 | C3B9 | 12 | -80.735002 | 6.777311 |
10,445,551 | 6,147,901 | C3B9 | 12 | -80.451315 | 7.060998 |
10,445,552 | 6,147,901 | C3B9 | 12 | -80.060647 | 7.451665 |
10,445,553 | 6,147,901 | C3B9 | 12 | -79.066742 | 8.445571 |
10,445,554 | 6,147,901 | C3B9 | 12 | -76.06975 | 11.442563 |
10,445,555 | 6,148,231 | C3B9 | 12 | -82.089423 | 5.422889 |
10,445,556 | 6,148,231 | C3B9 | 12 | -81.966946 | 5.545367 |
10,445,557 | 6,148,231 | C3B9 | 12 | -81.827184 | 5.685128 |
10,445,558 | 6,148,231 | C3B9 | 12 | -81.698368 | 5.813945 |
10,445,559 | 6,148,231 | C3B9 | 12 | -81.572986 | 5.939327 |
10,445,560 | 6,148,231 | C3B9 | 12 | -81.449733 | 6.06258 |
10,445,561 | 6,148,231 | C3B9 | 12 | -81.319019 | 6.193294 |
10,445,562 | 6,148,231 | C3B9 | 12 | -81.191922 | 6.32039 |
10,445,563 | 6,148,231 | C3B9 | 12 | -81.065392 | 6.446921 |
10,445,564 | 6,148,231 | C3B9 | 12 | -80.890425 | 6.621888 |
10,445,565 | 6,148,231 | C3B9 | 12 | -80.746722 | 6.765591 |
10,445,566 | 6,148,231 | C3B9 | 12 | -80.625928 | 6.886385 |
10,445,567 | 6,148,231 | C3B9 | 12 | -80.448948 | 7.063365 |
10,445,568 | 6,148,231 | C3B9 | 12 | -79.882787 | 7.629526 |
10,445,569 | 6,148,231 | C3B9 | 12 | -78.866299 | 8.646014 |
10,445,570 | 6,148,231 | C3B9 | 12 | -76.175793 | 11.33652 |
10,445,571 | 6,148,237 | C3B9 | 12 | -82.130287 | 5.382026 |
10,445,572 | 6,148,237 | C3B9 | 12 | -81.993606 | 5.518707 |
10,445,573 | 6,148,237 | C3B9 | 12 | -81.871823 | 5.64049 |
10,445,574 | 6,148,237 | C3B9 | 12 | -81.729494 | 5.782819 |
10,445,575 | 6,148,237 | C3B9 | 12 | -81.567252 | 5.945061 |
10,445,576 | 6,148,237 | C3B9 | 12 | -81.437595 | 6.074718 |
10,445,577 | 6,148,237 | C3B9 | 12 | -81.314185 | 6.198128 |
10,445,578 | 6,148,237 | C3B9 | 12 | -81.186952 | 6.325361 |
10,445,579 | 6,148,237 | C3B9 | 12 | -81.040171 | 6.472142 |
10,445,580 | 6,148,237 | C3B9 | 12 | -80.882028 | 6.630285 |
10,445,581 | 6,148,237 | C3B9 | 12 | -80.754928 | 6.757385 |
10,445,582 | 6,148,237 | C3B9 | 12 | -80.620357 | 6.891956 |
10,445,583 | 6,148,237 | C3B9 | 12 | -80.457625 | 7.054688 |
10,445,584 | 6,148,237 | C3B9 | 12 | -80.324548 | 7.187765 |
10,445,585 | 6,148,237 | C3B9 | 12 | -80.069641 | 7.442672 |
10,445,586 | 6,148,237 | C3B9 | 12 | -79.370664 | 8.141649 |
10,445,587 | 6,148,237 | C3B9 | 12 | -76.359343 | 11.15297 |
10,445,588 | 6,148,280 | C3B9 | 12 | -83.882864 | 3.629449 |
10,445,589 | 6,148,280 | C3B9 | 12 | -83.734007 | 3.778306 |
10,445,590 | 6,148,280 | C3B9 | 12 | -83.565113 | 3.9472 |
10,445,591 | 6,148,280 | C3B9 | 12 | -83.439805 | 4.072508 |
10,445,592 | 6,148,280 | C3B9 | 12 | -83.23166 | 4.280653 |
10,445,593 | 6,148,280 | C3B9 | 12 | -83.088288 | 4.424025 |
10,445,594 | 6,148,280 | C3B9 | 12 | -82.929924 | 4.582389 |
10,445,595 | 6,148,280 | C3B9 | 12 | -82.745191 | 4.767122 |
10,445,596 | 6,148,280 | C3B9 | 12 | -82.566898 | 4.945415 |
10,445,597 | 6,148,280 | C3B9 | 12 | -82.211053 | 5.301259 |
10,445,598 | 6,148,280 | C3B9 | 12 | -81.72227 | 5.790043 |
10,445,599 | 6,148,280 | C3B9 | 12 | -81.299503 | 6.21281 |
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