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 |
|---|---|---|---|---|---|
8,900 | 3,294,845 | Pd2V | 3 | -19.729692 | 0.183488 |
8,901 | 3,294,845 | Pd2V | 3 | -19.460778 | 0.452402 |
8,902 | 3,294,845 | Pd2V | 3 | -18.732198 | 1.180982 |
8,903 | 3,294,845 | Pd2V | 3 | -10.412114 | 9.501066 |
8,904 | 3,294,845 | Pd2V | 3 | -18.001638 | 1.911542 |
8,905 | 3,294,845 | Pd2V | 3 | -18.095907 | 1.817273 |
8,906 | 3,294,845 | Pd2V | 3 | -13.295972 | 6.617208 |
8,907 | 3,294,045 | As2Rb2 | 4 | -12.412697 | 0.640978 |
8,908 | 3,294,045 | As2Rb2 | 4 | -12.412309 | 0.641366 |
8,909 | 3,287,877 | Mo8Rh12 | 20 | -172.477356 | -1.527092 |
8,910 | 3,287,877 | Mo8Rh12 | 20 | -172.463662 | -1.513399 |
8,911 | 3,293,716 | MoRh | 2 | -18.527991 | -1.019652 |
8,912 | 3,293,716 | MoRh | 2 | -18.526938 | -1.0186 |
8,913 | 3,298,460 | Ag16Bi4 | 20 | -57.951288 | -4.940532 |
8,914 | 3,298,460 | Ag16Bi4 | 20 | -57.882636 | -4.87188 |
8,915 | 3,296,763 | Na3Pd | 4 | -8.626769 | 1.897442 |
8,916 | 3,296,763 | Na3Pd | 4 | -8.583153 | 1.941058 |
8,917 | 3,296,763 | Na3Pd | 4 | -8.52273 | 2.001481 |
8,918 | 3,296,763 | Na3Pd | 4 | -8.452551 | 2.07166 |
8,919 | 3,296,763 | Na3Pd | 4 | -8.410057 | 2.114153 |
8,920 | 3,296,763 | Na3Pd | 4 | -8.341454 | 2.182756 |
8,921 | 3,296,763 | Na3Pd | 4 | -8.299947 | 2.224264 |
8,922 | 3,296,763 | Na3Pd | 4 | -8.237596 | 2.286615 |
8,923 | 3,295,710 | As4Ba8 | 12 | -44.505161 | -2.825356 |
8,924 | 3,295,710 | As4Ba8 | 12 | -44.502464 | -2.82266 |
8,925 | 3,291,360 | B6Pd14 | 20 | -117.402457 | 2.107761 |
8,926 | 3,291,360 | B6Pd14 | 20 | -117.400202 | 2.110016 |
8,927 | 3,290,103 | Al3O4 | 7 | -49.312876 | -6.510751 |
8,928 | 3,290,103 | Al3O4 | 7 | -49.267061 | -6.464937 |
8,929 | 3,297,363 | Ir2Zn8 | 10 | -26.831845 | 1.480099 |
8,930 | 3,297,363 | Ir2Zn8 | 10 | -26.814518 | 1.497427 |
8,931 | 3,291,210 | Ir3Zn7 | 10 | -37.489558 | -1.509898 |
8,932 | 3,291,210 | Ir3Zn7 | 10 | -37.482096 | -1.502436 |
8,933 | 3,292,292 | Pt5V4 | 9 | -70.655736 | -2.315307 |
8,934 | 3,292,292 | Pt5V4 | 9 | -70.546029 | -2.2056 |
8,935 | 3,292,292 | Pt5V4 | 9 | -70.622558 | -2.282128 |
8,936 | 3,287,850 | Pt12V8 | 20 | -150.834081 | -0.947717 |
8,937 | 3,287,850 | Pt12V8 | 20 | -150.608156 | -0.721791 |
8,938 | 3,287,850 | Pt12V8 | 20 | -150.734509 | -0.848144 |
8,939 | 3,286,246 | Pt2V13 | 15 | -124.096035 | 3.921135 |
8,940 | 3,286,246 | Pt2V13 | 15 | -123.611387 | 4.405783 |
8,941 | 3,286,246 | Pt2V13 | 15 | -123.718541 | 4.298629 |
8,942 | 3,298,213 | Cl8V2 | 10 | -44.014645 | 0.245217 |
8,943 | 3,298,213 | Cl8V2 | 10 | -43.901703 | 0.358158 |
8,944 | 3,298,213 | Cl8V2 | 10 | -43.849158 | 0.410704 |
8,945 | 3,295,237 | Ce8Rh4 | 12 | -82.340194 | 2.492329 |
8,946 | 3,295,237 | Ce8Rh4 | 12 | -82.332028 | 2.500495 |
8,947 | 3,286,089 | Ce13Rh2 | 15 | -93.538698 | 9.57015 |
8,948 | 3,286,089 | Ce13Rh2 | 15 | -93.751186 | 9.357662 |
8,949 | 3,286,089 | Ce13Rh2 | 15 | -93.600233 | 9.508615 |
8,950 | 3,286,089 | Ce13Rh2 | 15 | -93.436715 | 9.672133 |
8,951 | 3,286,089 | Ce13Rh2 | 15 | -93.271572 | 9.837276 |
8,952 | 3,286,089 | Ce13Rh2 | 15 | -93.053016 | 10.055832 |
8,953 | 3,286,089 | Ce13Rh2 | 15 | -92.840443 | 10.268405 |
8,954 | 3,286,089 | Ce13Rh2 | 15 | -92.675358 | 10.43349 |
8,955 | 3,286,089 | Ce13Rh2 | 15 | -92.452605 | 10.656243 |
8,956 | 3,286,089 | Ce13Rh2 | 15 | -91.360309 | 11.748539 |
8,957 | 3,290,405 | Nb3Ta5 | 8 | -89.460473 | -0.705151 |
8,958 | 3,290,405 | Nb3Ta5 | 8 | -89.460572 | -0.70525 |
8,959 | 3,287,955 | Er4Ge6 | 10 | -52.568 | -4.414514 |
8,960 | 3,287,955 | Er4Ge6 | 10 | -52.567539 | -4.414053 |
8,961 | 3,287,623 | Os4Rh6 | 10 | -85.469748 | 2.690733 |
8,962 | 3,287,623 | Os4Rh6 | 10 | -85.463302 | 2.69718 |
8,963 | 3,292,007 | Ru4Tb5 | 9 | -62.608555 | -3.346969 |
8,964 | 3,292,007 | Ru4Tb5 | 9 | -62.60373 | -3.342144 |
8,965 | 3,296,947 | Nd2Sb6 | 8 | -38.153302 | -2.40282 |
8,966 | 3,296,947 | Nd2Sb6 | 8 | -38.153061 | -2.402579 |
8,967 | 3,298,214 | Bi2Cl8 | 10 | -29.010071 | 5.500069 |
8,968 | 3,298,214 | Bi2Cl8 | 10 | -28.909028 | 5.601111 |
8,969 | 3,298,214 | Bi2Cl8 | 10 | -28.867339 | 5.642801 |
8,970 | 3,288,732 | Bi4Cl10 | 14 | -44.923464 | 4.149419 |
8,971 | 3,288,732 | Bi4Cl10 | 14 | -44.888119 | 4.184764 |
8,972 | 3,288,207 | Br10Nd4 | 14 | -59.45185 | -12.015837 |
8,973 | 3,288,207 | Br10Nd4 | 14 | -59.414786 | -11.978773 |
8,974 | 3,290,452 | Er5La3 | 8 | -37.327701 | 0.3829 |
8,975 | 3,290,452 | Er5La3 | 8 | -37.32734 | 0.383261 |
8,976 | 3,298,152 | ErLa4 | 5 | -24.146641 | 0.904305 |
8,977 | 3,298,152 | ErLa4 | 5 | -24.146418 | 0.904527 |
8,978 | 3,293,592 | Er2La2 | 4 | -18.339555 | 0.864409 |
8,979 | 3,293,592 | Er2La2 | 4 | -18.20345 | 1.000514 |
8,980 | 3,293,592 | Er2La2 | 4 | -18.33988 | 0.864084 |
8,981 | 3,293,592 | Er2La2 | 4 | -18.34004 | 0.863924 |
8,982 | 3,297,615 | Er4La | 5 | -21.419006 | 1.539958 |
8,983 | 3,297,615 | Er4La | 5 | -21.418777 | 1.540187 |
8,984 | 3,287,021 | Er4La6 | 10 | -47.438409 | 1.268828 |
8,985 | 3,287,021 | Er4La6 | 10 | -47.438977 | 1.26826 |
8,986 | 3,293,046 | Er5La6 | 11 | -51.11228 | 2.047285 |
8,987 | 3,293,046 | Er5La6 | 11 | -50.99178 | 2.167785 |
8,988 | 3,289,349 | Er13La3 | 16 | -73.608929 | -0.279709 |
8,989 | 3,289,349 | Er13La3 | 16 | -73.608329 | -0.279108 |
8,990 | 3,290,246 | Er8La6 | 14 | -64.952003 | 1.564544 |
8,991 | 3,290,246 | Er8La6 | 14 | -64.952524 | 1.564023 |
8,992 | 3,297,202 | La2Y8 | 10 | -61.18329 | 0.310801 |
8,993 | 3,297,202 | La2Y8 | 10 | -61.180831 | 0.313261 |
8,994 | 3,300,055 | La8Y | 9 | -45.734491 | 1.862093 |
8,995 | 3,300,055 | La8Y | 9 | -45.734555 | 1.86203 |
8,996 | 3,290,332 | La5Y3 | 8 | -43.780776 | 1.16554 |
8,997 | 3,290,332 | La5Y3 | 8 | -43.780057 | 1.166259 |
8,998 | 3,292,513 | La4Y5 | 9 | -51.738978 | 0.856379 |
8,999 | 3,292,513 | La4Y5 | 9 | -51.737457 | 0.8579 |
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