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 |
|---|---|---|---|---|---|
10,445,900 | 6,149,325 | C3B9 | 12 | -80.944004 | 6.568309 |
10,445,901 | 6,149,325 | C3B9 | 12 | -80.755226 | 6.757087 |
10,445,902 | 6,149,325 | C3B9 | 12 | -80.573825 | 6.938488 |
10,445,903 | 6,149,325 | C3B9 | 12 | -80.447709 | 7.064604 |
10,445,904 | 6,149,325 | C3B9 | 12 | -80.304942 | 7.20737 |
10,445,905 | 6,149,325 | C3B9 | 12 | -80.106796 | 7.405517 |
10,445,906 | 6,149,325 | C3B9 | 12 | -79.985988 | 7.526325 |
10,445,907 | 6,149,325 | C3B9 | 12 | -79.740367 | 7.771946 |
10,445,908 | 6,149,325 | C3B9 | 12 | -79.618995 | 7.893318 |
10,445,909 | 6,149,325 | C3B9 | 12 | -79.332003 | 8.180309 |
10,445,910 | 6,149,325 | C3B9 | 12 | -78.773272 | 8.739041 |
10,445,911 | 6,149,325 | C3B9 | 12 | -78.461669 | 9.050644 |
10,445,912 | 6,149,325 | C3B9 | 12 | -78.170129 | 9.342184 |
10,445,913 | 6,149,325 | C3B9 | 12 | -78.358527 | 9.153786 |
10,445,914 | 6,149,325 | C3B9 | 12 | -77.878911 | 9.633401 |
10,445,915 | 6,149,325 | C3B9 | 12 | -77.638946 | 9.873367 |
10,445,916 | 6,149,325 | C3B9 | 12 | -77.332952 | 10.179361 |
10,445,917 | 6,149,325 | C3B9 | 12 | -77.011034 | 10.501279 |
10,445,918 | 6,149,325 | C3B9 | 12 | -76.884266 | 10.628047 |
10,445,919 | 6,149,325 | C3B9 | 12 | -76.729375 | 10.782938 |
10,445,920 | 6,149,325 | C3B9 | 12 | -76.50917 | 11.003142 |
10,445,921 | 6,149,325 | C3B9 | 12 | -76.371743 | 11.14057 |
10,445,922 | 6,149,325 | C3B9 | 12 | -76.198176 | 11.314137 |
10,445,923 | 6,149,325 | C3B9 | 12 | -75.619676 | 11.892637 |
10,445,924 | 6,149,325 | C3B9 | 12 | -75.367848 | 12.144465 |
10,445,925 | 6,149,325 | C3B9 | 12 | -75.049201 | 12.463112 |
10,445,926 | 6,149,325 | C3B9 | 12 | -75.345612 | 12.166701 |
10,445,927 | 6,149,325 | C3B9 | 12 | -75.162236 | 12.350077 |
10,445,928 | 6,149,325 | C3B9 | 12 | -75.028905 | 12.483408 |
10,445,929 | 6,149,325 | C3B9 | 12 | -74.682533 | 12.82978 |
10,445,930 | 6,149,325 | C3B9 | 12 | -74.211662 | 13.300651 |
10,445,931 | 6,149,325 | C3B9 | 12 | -73.577335 | 13.934977 |
10,445,932 | 6,149,345 | C3B9 | 12 | -82.961248 | 4.551065 |
10,445,933 | 6,149,345 | C3B9 | 12 | -82.837802 | 4.674511 |
10,445,934 | 6,149,345 | C3B9 | 12 | -82.708888 | 4.803424 |
10,445,935 | 6,149,345 | C3B9 | 12 | -82.577307 | 4.935006 |
10,445,936 | 6,149,345 | C3B9 | 12 | -82.42029 | 5.092023 |
10,445,937 | 6,149,345 | C3B9 | 12 | -82.280766 | 5.231547 |
10,445,938 | 6,149,345 | C3B9 | 12 | -82.114295 | 5.398018 |
10,445,939 | 6,149,345 | C3B9 | 12 | -81.717902 | 5.794411 |
10,445,940 | 6,149,345 | C3B9 | 12 | -81.592806 | 5.919507 |
10,445,941 | 6,149,345 | C3B9 | 12 | -81.247994 | 6.264319 |
10,445,942 | 6,149,345 | C3B9 | 12 | -80.825028 | 6.687285 |
10,445,943 | 6,149,345 | C3B9 | 12 | -80.529456 | 6.982857 |
10,445,944 | 6,149,345 | C3B9 | 12 | -80.167496 | 7.344817 |
10,445,945 | 6,149,345 | C3B9 | 12 | -79.561342 | 7.950971 |
10,445,946 | 6,149,345 | C3B9 | 12 | -76.920733 | 10.591579 |
10,445,947 | 6,149,371 | C3B9 | 12 | -82.267389 | 5.244924 |
10,445,948 | 6,149,371 | C3B9 | 12 | -82.114983 | 5.39733 |
10,445,949 | 6,149,371 | C3B9 | 12 | -81.586106 | 5.926206 |
10,445,950 | 6,149,371 | C3B9 | 12 | -81.442181 | 6.070132 |
10,445,951 | 6,149,371 | C3B9 | 12 | -81.304392 | 6.207921 |
10,445,952 | 6,149,371 | C3B9 | 12 | -81.169512 | 6.342801 |
10,445,953 | 6,149,371 | C3B9 | 12 | -81.013301 | 6.499012 |
10,445,954 | 6,149,371 | C3B9 | 12 | -80.8897 | 6.622613 |
10,445,955 | 6,149,371 | C3B9 | 12 | -80.732253 | 6.78006 |
10,445,956 | 6,149,371 | C3B9 | 12 | -80.60605 | 6.906263 |
10,445,957 | 6,149,371 | C3B9 | 12 | -80.41545 | 7.096863 |
10,445,958 | 6,149,371 | C3B9 | 12 | -80.2281 | 7.284212 |
10,445,959 | 6,149,371 | C3B9 | 12 | -80.046985 | 7.465327 |
10,445,960 | 6,149,371 | C3B9 | 12 | -79.859491 | 7.652822 |
10,445,961 | 6,149,371 | C3B9 | 12 | -79.73775 | 7.774562 |
10,445,962 | 6,149,371 | C3B9 | 12 | -79.516748 | 7.995565 |
10,445,963 | 6,149,371 | C3B9 | 12 | -79.379191 | 8.133121 |
10,445,964 | 6,149,371 | C3B9 | 12 | -79.113269 | 8.399043 |
10,445,965 | 6,149,371 | C3B9 | 12 | -78.984659 | 8.527654 |
10,445,966 | 6,149,371 | C3B9 | 12 | -78.788465 | 8.723848 |
10,445,967 | 6,149,371 | C3B9 | 12 | -78.663865 | 8.848448 |
10,445,968 | 6,149,371 | C3B9 | 12 | -78.480014 | 9.032299 |
10,445,969 | 6,149,371 | C3B9 | 12 | -78.310846 | 9.201466 |
10,445,970 | 6,149,371 | C3B9 | 12 | -78.185776 | 9.326537 |
10,445,971 | 6,149,371 | C3B9 | 12 | -78.017608 | 9.494705 |
10,445,972 | 6,149,371 | C3B9 | 12 | -77.854639 | 9.657674 |
10,445,973 | 6,149,371 | C3B9 | 12 | -77.672903 | 9.83941 |
10,445,974 | 6,149,371 | C3B9 | 12 | -77.527667 | 9.984646 |
10,445,975 | 6,149,371 | C3B9 | 12 | -77.329826 | 10.182487 |
10,445,976 | 6,149,371 | C3B9 | 12 | -77.207998 | 10.304315 |
10,445,977 | 6,149,371 | C3B9 | 12 | -76.898381 | 10.613932 |
10,445,978 | 6,149,371 | C3B9 | 12 | -76.669965 | 10.842348 |
10,445,979 | 6,149,371 | C3B9 | 12 | -76.185003 | 11.327309 |
10,445,980 | 6,149,371 | C3B9 | 12 | -75.722789 | 11.789523 |
10,445,981 | 6,149,371 | C3B9 | 12 | -75.600492 | 11.911821 |
10,445,982 | 6,149,371 | C3B9 | 12 | -75.076176 | 12.436137 |
10,445,983 | 6,149,371 | C3B9 | 12 | -74.855428 | 12.656884 |
10,445,984 | 6,149,371 | C3B9 | 12 | -74.101456 | 13.410857 |
10,445,985 | 6,149,372 | C3B9 | 12 | -82.206785 | 5.305528 |
10,445,986 | 6,149,372 | C3B9 | 12 | -82.082316 | 5.429996 |
10,445,987 | 6,149,372 | C3B9 | 12 | -81.944937 | 5.567376 |
10,445,988 | 6,149,372 | C3B9 | 12 | -81.761523 | 5.75079 |
10,445,989 | 6,149,372 | C3B9 | 12 | -81.640669 | 5.871644 |
10,445,990 | 6,149,372 | C3B9 | 12 | -81.49212 | 6.020192 |
10,445,991 | 6,149,372 | C3B9 | 12 | -81.371686 | 6.140626 |
10,445,992 | 6,149,372 | C3B9 | 12 | -81.226169 | 6.286144 |
10,445,993 | 6,149,372 | C3B9 | 12 | -81.10388 | 6.408433 |
10,445,994 | 6,149,372 | C3B9 | 12 | -80.982352 | 6.529961 |
10,445,995 | 6,149,372 | C3B9 | 12 | -80.8339 | 6.678413 |
10,445,996 | 6,149,372 | C3B9 | 12 | -80.713551 | 6.798762 |
10,445,997 | 6,149,372 | C3B9 | 12 | -80.582053 | 6.93026 |
10,445,998 | 6,149,372 | C3B9 | 12 | -80.362739 | 7.149574 |
10,445,999 | 6,149,372 | C3B9 | 12 | -80.158819 | 7.353494 |
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