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 |
|---|---|---|---|---|---|
10,444,400 | 6,147,838 | C2B10 | 12 | -77.947204 | 8.354087 |
10,444,401 | 6,147,838 | C2B10 | 12 | -77.707317 | 8.593974 |
10,444,402 | 6,147,838 | C2B10 | 12 | -77.141262 | 9.16003 |
10,444,403 | 6,147,838 | C2B10 | 12 | -76.811327 | 9.489965 |
10,444,404 | 6,147,838 | C2B10 | 12 | -75.973467 | 10.327824 |
10,444,405 | 6,147,889 | C2B10 | 12 | -81.559492 | 4.741799 |
10,444,406 | 6,147,889 | C2B10 | 12 | -81.388 | 4.913292 |
10,444,407 | 6,147,889 | C2B10 | 12 | -81.1955 | 5.105792 |
10,444,408 | 6,147,889 | C2B10 | 12 | -81.004589 | 5.296703 |
10,444,409 | 6,147,889 | C2B10 | 12 | -80.117317 | 6.183975 |
10,444,410 | 6,147,889 | C2B10 | 12 | -80.929015 | 5.372277 |
10,444,411 | 6,147,889 | C2B10 | 12 | -80.778344 | 5.522948 |
10,444,412 | 6,147,889 | C2B10 | 12 | -80.643305 | 5.657987 |
10,444,413 | 6,147,889 | C2B10 | 12 | -80.50608 | 5.795212 |
10,444,414 | 6,147,889 | C2B10 | 12 | -80.342357 | 5.958935 |
10,444,415 | 6,147,889 | C2B10 | 12 | -80.212665 | 6.088627 |
10,444,416 | 6,147,889 | C2B10 | 12 | -79.985107 | 6.316185 |
10,444,417 | 6,147,889 | C2B10 | 12 | -79.827395 | 6.473897 |
10,444,418 | 6,147,889 | C2B10 | 12 | -79.652481 | 6.648811 |
10,444,419 | 6,147,889 | C2B10 | 12 | -79.390923 | 6.910369 |
10,444,420 | 6,147,889 | C2B10 | 12 | -79.249266 | 7.052026 |
10,444,421 | 6,147,889 | C2B10 | 12 | -79.059957 | 7.241335 |
10,444,422 | 6,147,889 | C2B10 | 12 | -78.833285 | 7.468007 |
10,444,423 | 6,147,889 | C2B10 | 12 | -78.586013 | 7.715279 |
10,444,424 | 6,147,889 | C2B10 | 12 | -78.716343 | 7.584949 |
10,444,425 | 6,147,889 | C2B10 | 12 | -78.54082 | 7.760472 |
10,444,426 | 6,147,889 | C2B10 | 12 | -78.242185 | 8.059107 |
10,444,427 | 6,147,889 | C2B10 | 12 | -78.079155 | 8.222137 |
10,444,428 | 6,147,889 | C2B10 | 12 | -77.913856 | 8.387436 |
10,444,429 | 6,147,889 | C2B10 | 12 | -77.694125 | 8.607167 |
10,444,430 | 6,147,889 | C2B10 | 12 | -77.344023 | 8.957269 |
10,444,431 | 6,147,889 | C2B10 | 12 | -76.815011 | 9.486281 |
10,444,432 | 6,148,316 | C2B10 | 12 | -80.177815 | 6.123476 |
10,444,433 | 6,148,316 | C2B10 | 12 | -80.051727 | 6.249565 |
10,444,434 | 6,148,316 | C2B10 | 12 | -79.920354 | 6.380938 |
10,444,435 | 6,148,316 | C2B10 | 12 | -79.787454 | 6.513837 |
10,444,436 | 6,148,316 | C2B10 | 12 | -79.429743 | 6.871549 |
10,444,437 | 6,148,316 | C2B10 | 12 | -79.229687 | 7.071605 |
10,444,438 | 6,148,316 | C2B10 | 12 | -79.04688 | 7.254411 |
10,444,439 | 6,148,316 | C2B10 | 12 | -78.796556 | 7.504736 |
10,444,440 | 6,148,316 | C2B10 | 12 | -78.630906 | 7.670386 |
10,444,441 | 6,148,316 | C2B10 | 12 | -78.489542 | 7.81175 |
10,444,442 | 6,148,316 | C2B10 | 12 | -78.277179 | 8.024113 |
10,444,443 | 6,148,316 | C2B10 | 12 | -77.976914 | 8.324378 |
10,444,444 | 6,148,316 | C2B10 | 12 | -77.85602 | 8.445272 |
10,444,445 | 6,148,316 | C2B10 | 12 | -77.618195 | 8.683097 |
10,444,446 | 6,148,316 | C2B10 | 12 | -77.282306 | 9.018986 |
10,444,447 | 6,148,316 | C2B10 | 12 | -76.682725 | 9.618567 |
10,444,448 | 6,148,316 | C2B10 | 12 | -75.85717 | 10.444122 |
10,444,449 | 6,148,470 | C2B10 | 12 | -80.013176 | 6.288115 |
10,444,450 | 6,148,470 | C2B10 | 12 | -79.872306 | 6.428986 |
10,444,451 | 6,148,470 | C2B10 | 12 | -79.728361 | 6.572931 |
10,444,452 | 6,148,470 | C2B10 | 12 | -79.508094 | 6.793198 |
10,444,453 | 6,148,470 | C2B10 | 12 | -79.381599 | 6.919693 |
10,444,454 | 6,148,470 | C2B10 | 12 | -79.10773 | 7.193562 |
10,444,455 | 6,148,470 | C2B10 | 12 | -78.86438 | 7.436912 |
10,444,456 | 6,148,470 | C2B10 | 12 | -78.687568 | 7.613724 |
10,444,457 | 6,148,470 | C2B10 | 12 | -78.506682 | 7.79461 |
10,444,458 | 6,148,470 | C2B10 | 12 | -78.313851 | 7.987441 |
10,444,459 | 6,148,470 | C2B10 | 12 | -78.189831 | 8.111461 |
10,444,460 | 6,148,470 | C2B10 | 12 | -78.048113 | 8.253179 |
10,444,461 | 6,148,470 | C2B10 | 12 | -77.923677 | 8.377614 |
10,444,462 | 6,148,470 | C2B10 | 12 | -77.767535 | 8.533757 |
10,444,463 | 6,148,470 | C2B10 | 12 | -77.63132 | 8.669972 |
10,444,464 | 6,148,470 | C2B10 | 12 | -77.434398 | 8.866894 |
10,444,465 | 6,148,470 | C2B10 | 12 | -77.207435 | 9.093857 |
10,444,466 | 6,148,470 | C2B10 | 12 | -77.00105 | 9.300241 |
10,444,467 | 6,148,470 | C2B10 | 12 | -76.278708 | 10.022584 |
10,444,468 | 6,148,479 | C2B10 | 12 | -79.503399 | 6.797893 |
10,444,469 | 6,148,479 | C2B10 | 12 | -79.376505 | 6.924786 |
10,444,470 | 6,148,479 | C2B10 | 12 | -79.242897 | 7.058395 |
10,444,471 | 6,148,479 | C2B10 | 12 | -79.108422 | 7.19287 |
10,444,472 | 6,148,479 | C2B10 | 12 | -78.944766 | 7.356526 |
10,444,473 | 6,148,479 | C2B10 | 12 | -78.819934 | 7.481358 |
10,444,474 | 6,148,479 | C2B10 | 12 | -78.697939 | 7.603353 |
10,444,475 | 6,148,479 | C2B10 | 12 | -78.575184 | 7.726108 |
10,444,476 | 6,148,479 | C2B10 | 12 | -78.342162 | 7.95913 |
10,444,477 | 6,148,479 | C2B10 | 12 | -77.818029 | 8.483263 |
10,444,478 | 6,148,479 | C2B10 | 12 | -77.317144 | 8.984148 |
10,444,479 | 6,148,480 | C2B10 | 12 | -80.129697 | 6.171595 |
10,444,480 | 6,148,480 | C2B10 | 12 | -79.928548 | 6.372743 |
10,444,481 | 6,148,480 | C2B10 | 12 | -79.769789 | 6.531503 |
10,444,482 | 6,148,480 | C2B10 | 12 | -79.42166 | 6.879632 |
10,444,483 | 6,148,480 | C2B10 | 12 | -79.225698 | 7.075594 |
10,444,484 | 6,148,480 | C2B10 | 12 | -79.001284 | 7.300008 |
10,444,485 | 6,148,480 | C2B10 | 12 | -78.877152 | 7.42414 |
10,444,486 | 6,148,480 | C2B10 | 12 | -78.351632 | 7.949659 |
10,444,487 | 6,148,480 | C2B10 | 12 | -78.032628 | 8.268664 |
10,444,488 | 6,148,480 | C2B10 | 12 | -77.908553 | 8.392739 |
10,444,489 | 6,148,480 | C2B10 | 12 | -77.729841 | 8.57145 |
10,444,490 | 6,148,480 | C2B10 | 12 | -77.591305 | 8.709987 |
10,444,491 | 6,148,480 | C2B10 | 12 | -77.422564 | 8.878728 |
10,444,492 | 6,148,480 | C2B10 | 12 | -77.226937 | 9.074355 |
10,444,493 | 6,148,480 | C2B10 | 12 | -76.712647 | 9.588645 |
10,444,494 | 6,148,705 | C2B10 | 12 | -81.543096 | 4.758196 |
10,444,495 | 6,148,705 | C2B10 | 12 | -81.419203 | 4.882088 |
10,444,496 | 6,148,705 | C2B10 | 12 | -81.286081 | 5.015211 |
10,444,497 | 6,148,705 | C2B10 | 12 | -81.123836 | 5.177456 |
10,444,498 | 6,148,705 | C2B10 | 12 | -80.947619 | 5.353673 |
10,444,499 | 6,148,705 | C2B10 | 12 | -80.805421 | 5.495871 |
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