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 |
|---|---|---|---|---|---|
10,446,900 | 6,150,675 | C4B8 | 12 | -82.487565 | 6.235768 |
10,446,901 | 6,150,675 | C4B8 | 12 | -82.288438 | 6.434896 |
10,446,902 | 6,150,675 | C4B8 | 12 | -79.520702 | 9.202632 |
10,446,903 | 6,150,420 | C4B8 | 12 | -85.170005 | 3.553329 |
10,446,904 | 6,150,420 | C4B8 | 12 | -85.035213 | 3.688121 |
10,446,905 | 6,150,420 | C4B8 | 12 | -84.892439 | 3.830894 |
10,446,906 | 6,150,420 | C4B8 | 12 | -84.762632 | 3.960702 |
10,446,907 | 6,150,420 | C4B8 | 12 | -84.43271 | 4.290624 |
10,446,908 | 6,150,420 | C4B8 | 12 | -83.856804 | 4.866529 |
10,446,909 | 6,150,420 | C4B8 | 12 | -82.751301 | 5.972033 |
10,446,910 | 6,150,420 | C4B8 | 12 | -79.08378 | 9.639554 |
10,446,911 | 6,150,677 | C4B8 | 12 | -85.279882 | 3.443452 |
10,446,912 | 6,150,677 | C4B8 | 12 | -85.154412 | 3.568922 |
10,446,913 | 6,150,677 | C4B8 | 12 | -84.82885 | 3.894484 |
10,446,914 | 6,150,677 | C4B8 | 12 | -84.707955 | 4.015379 |
10,446,915 | 6,150,677 | C4B8 | 12 | -84.504961 | 4.218373 |
10,446,916 | 6,150,677 | C4B8 | 12 | -84.334192 | 4.389142 |
10,446,917 | 6,150,677 | C4B8 | 12 | -84.142764 | 4.58057 |
10,446,918 | 6,150,677 | C4B8 | 12 | -83.73135 | 4.991984 |
10,446,919 | 6,150,677 | C4B8 | 12 | -83.192789 | 5.530545 |
10,446,920 | 6,150,677 | C4B8 | 12 | -82.145407 | 6.577927 |
10,446,921 | 6,150,677 | C4B8 | 12 | -78.575384 | 10.14795 |
10,446,922 | 6,150,431 | C4B8 | 12 | -87.757063 | 0.966271 |
10,446,923 | 6,150,431 | C4B8 | 12 | -87.617833 | 1.105501 |
10,446,924 | 6,150,431 | C4B8 | 12 | -87.482669 | 1.240664 |
10,446,925 | 6,150,431 | C4B8 | 12 | -87.342853 | 1.38048 |
10,446,926 | 6,150,431 | C4B8 | 12 | -87.183705 | 1.539629 |
10,446,927 | 6,150,431 | C4B8 | 12 | -87.062334 | 1.660999 |
10,446,928 | 6,150,431 | C4B8 | 12 | -86.872568 | 1.850766 |
10,446,929 | 6,150,431 | C4B8 | 12 | -86.660948 | 2.062385 |
10,446,930 | 6,150,431 | C4B8 | 12 | -86.389823 | 2.333511 |
10,446,931 | 6,150,431 | C4B8 | 12 | -86.143951 | 2.579383 |
10,446,932 | 6,150,431 | C4B8 | 12 | -85.948421 | 2.774913 |
10,446,933 | 6,150,431 | C4B8 | 12 | -85.66826 | 3.055074 |
10,446,934 | 6,150,431 | C4B8 | 12 | -85.471363 | 3.251971 |
10,446,935 | 6,150,431 | C4B8 | 12 | -85.342056 | 3.381278 |
10,446,936 | 6,150,431 | C4B8 | 12 | -85.170253 | 3.55308 |
10,446,937 | 6,150,431 | C4B8 | 12 | -84.988287 | 3.735047 |
10,446,938 | 6,150,431 | C4B8 | 12 | -84.803984 | 3.91935 |
10,446,939 | 6,150,431 | C4B8 | 12 | -84.608873 | 4.11446 |
10,446,940 | 6,150,431 | C4B8 | 12 | -84.442815 | 4.280519 |
10,446,941 | 6,150,431 | C4B8 | 12 | -84.151915 | 4.571418 |
10,446,942 | 6,150,431 | C4B8 | 12 | -83.693937 | 5.029397 |
10,446,943 | 6,150,431 | C4B8 | 12 | -82.923625 | 5.799709 |
10,446,944 | 6,150,431 | C4B8 | 12 | -82.75 | 5.973333 |
10,446,945 | 6,150,431 | C4B8 | 12 | -79.939337 | 8.783997 |
10,446,946 | 6,150,682 | C4B8 | 12 | -84.240359 | 4.482975 |
10,446,947 | 6,150,682 | C4B8 | 12 | -84.006703 | 4.716631 |
10,446,948 | 6,150,682 | C4B8 | 12 | -83.534372 | 5.188962 |
10,446,949 | 6,150,682 | C4B8 | 12 | -83.376052 | 5.347282 |
10,446,950 | 6,150,682 | C4B8 | 12 | -80.012002 | 8.711332 |
10,446,951 | 6,148,358 | C7B5 | 12 | -93.481417 | -1.125021 |
10,446,952 | 6,148,358 | C7B5 | 12 | -93.336036 | -0.979639 |
10,446,953 | 6,148,358 | C7B5 | 12 | -93.201432 | -0.845036 |
10,446,954 | 6,148,358 | C7B5 | 12 | -92.732641 | -0.376244 |
10,446,955 | 6,150,452 | C4B8 | 12 | -85.970297 | 2.753037 |
10,446,956 | 6,150,452 | C4B8 | 12 | -85.831327 | 2.892006 |
10,446,957 | 6,150,452 | C4B8 | 12 | -85.620613 | 3.102721 |
10,446,958 | 6,150,452 | C4B8 | 12 | -85.392422 | 3.330912 |
10,446,959 | 6,150,452 | C4B8 | 12 | -85.201236 | 3.522098 |
10,446,960 | 6,150,452 | C4B8 | 12 | -84.22685 | 4.496484 |
10,446,961 | 6,150,452 | C4B8 | 12 | -79.914332 | 8.809001 |
10,446,962 | 6,148,361 | C7B5 | 12 | -93.761477 | -1.405081 |
10,446,963 | 6,148,361 | C7B5 | 12 | -93.633415 | -1.277019 |
10,446,964 | 6,148,361 | C7B5 | 12 | -93.452416 | -1.09602 |
10,446,965 | 6,148,361 | C7B5 | 12 | -93.084545 | -0.728149 |
10,446,966 | 6,148,381 | C7B5 | 12 | -93.117515 | -0.761118 |
10,446,967 | 6,148,381 | C7B5 | 12 | -92.942568 | -0.586171 |
10,446,968 | 6,148,381 | C7B5 | 12 | -92.621872 | -0.265476 |
10,446,969 | 6,148,528 | C7B5 | 12 | -93.482801 | -1.126405 |
10,446,970 | 6,148,528 | C7B5 | 12 | -93.332958 | -0.976562 |
10,446,971 | 6,148,528 | C7B5 | 12 | -93.105372 | -0.748975 |
10,446,972 | 6,148,528 | C7B5 | 12 | -92.662279 | -0.305882 |
10,446,973 | 6,148,529 | C7B5 | 12 | -93.222204 | -0.865808 |
10,446,974 | 6,148,529 | C7B5 | 12 | -93.017039 | -0.660642 |
10,446,975 | 6,148,529 | C7B5 | 12 | -92.665941 | -0.309544 |
10,446,976 | 6,148,530 | C7B5 | 12 | -93.164251 | -0.807854 |
10,446,977 | 6,148,530 | C7B5 | 12 | -93.011182 | -0.654785 |
10,446,978 | 6,148,530 | C7B5 | 12 | -92.885685 | -0.529289 |
10,446,979 | 6,148,530 | C7B5 | 12 | -92.751522 | -0.395126 |
10,446,980 | 6,148,530 | C7B5 | 12 | -92.563451 | -0.207054 |
10,446,981 | 6,148,530 | C7B5 | 12 | -92.264655 | 0.091742 |
10,446,982 | 6,150,458 | C4B8 | 12 | -84.533782 | 4.189552 |
10,446,983 | 6,150,458 | C4B8 | 12 | -84.4066 | 4.316733 |
10,446,984 | 6,150,458 | C4B8 | 12 | -84.2692 | 4.454133 |
10,446,985 | 6,150,458 | C4B8 | 12 | -84.053222 | 4.670112 |
10,446,986 | 6,150,458 | C4B8 | 12 | -83.915137 | 4.808197 |
10,446,987 | 6,150,458 | C4B8 | 12 | -83.36259 | 5.360744 |
10,446,988 | 6,150,458 | C4B8 | 12 | -82.55363 | 6.169703 |
10,446,989 | 6,150,458 | C4B8 | 12 | -79.160691 | 9.562643 |
10,446,990 | 6,148,533 | C7B5 | 12 | -92.783045 | -0.426648 |
10,446,991 | 6,148,533 | C7B5 | 12 | -92.657253 | -0.300857 |
10,446,992 | 6,148,533 | C7B5 | 12 | -92.482108 | -0.125711 |
10,446,993 | 6,148,533 | C7B5 | 12 | -92.104388 | 0.252008 |
10,446,994 | 6,148,534 | C7B5 | 12 | -93.432654 | -1.076258 |
10,446,995 | 6,148,534 | C7B5 | 12 | -93.240296 | -0.8839 |
10,446,996 | 6,148,534 | C7B5 | 12 | -92.899376 | -0.54298 |
10,446,997 | 6,148,536 | C7B5 | 12 | -93.642152 | -1.285756 |
10,446,998 | 6,148,536 | C7B5 | 12 | -93.460289 | -1.103892 |
10,446,999 | 6,148,536 | C7B5 | 12 | -93.235432 | -0.879035 |
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