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 |
|---|---|---|---|---|---|
3,900 | 3,293,257 | Li5Mg7 | 12 | -20.420255 | 3.410822 |
3,901 | 3,290,369 | Li10Mg6 | 16 | -29.404388 | 4.356647 |
3,902 | 3,290,369 | Li10Mg6 | 16 | -29.253776 | 4.507259 |
3,903 | 3,289,264 | Li13Mg3 | 16 | -30.044317 | 5.504358 |
3,904 | 3,289,264 | Li13Mg3 | 16 | -29.752884 | 5.79579 |
3,905 | 3,286,759 | Li2Mg3 | 5 | -8.89149 | 0.988469 |
3,906 | 3,286,759 | Li2Mg3 | 5 | -8.854828 | 1.025131 |
3,907 | 3,293,443 | Li7Mg6 | 13 | -23.276657 | 3.483819 |
3,908 | 3,293,443 | Li7Mg6 | 13 | -23.174303 | 3.586173 |
3,909 | 3,294,340 | SrZn12 | 13 | -14.324787 | 3.579828 |
3,910 | 3,294,340 | SrZn12 | 13 | -14.299395 | 3.60522 |
3,911 | 3,285,786 | Cu13Ga2 | 15 | -60.125348 | -4.840903 |
3,912 | 3,285,786 | Cu13Ga2 | 15 | -59.957377 | -4.672932 |
3,913 | 3,285,786 | Cu13Ga2 | 15 | -59.778122 | -4.493677 |
3,914 | 3,285,786 | Cu13Ga2 | 15 | -59.473403 | -4.188958 |
3,915 | 3,294,370 | Li12Mg | 13 | -18.159393 | 11.580482 |
3,916 | 3,294,370 | Li12Mg | 13 | -17.918611 | 11.821264 |
3,917 | 3,294,370 | Li12Mg | 13 | -17.806085 | 11.93379 |
3,918 | 3,286,426 | Cu17Sb2 | 19 | -76.104391 | -3.673938 |
3,919 | 3,286,426 | Cu17Sb2 | 19 | -75.913046 | -3.482593 |
3,920 | 3,286,426 | Cu17Sb2 | 19 | -75.525065 | -3.094612 |
3,921 | 3,295,024 | Al2Ce4 | 6 | -32.377911 | 2.871292 |
3,922 | 3,295,024 | Al2Ce4 | 6 | -32.368679 | 2.880525 |
3,923 | 3,287,556 | Al4Ce6 | 10 | -52.728014 | 4.283152 |
3,924 | 3,287,556 | Al4Ce6 | 10 | -52.709134 | 4.302031 |
3,925 | 3,298,506 | Cl2F8 | 10 | -23.447316 | 24.181823 |
3,926 | 3,298,506 | Cl2F8 | 10 | -23.265986 | 24.363154 |
3,927 | 3,298,506 | Cl2F8 | 10 | -23.088391 | 24.540748 |
3,928 | 3,298,506 | Cl2F8 | 10 | -22.74161 | 24.88753 |
3,929 | 3,298,506 | Cl2F8 | 10 | -22.632643 | 24.996497 |
3,930 | 3,298,506 | Cl2F8 | 10 | -22.383296 | 25.245844 |
3,931 | 3,298,506 | Cl2F8 | 10 | -21.895245 | 25.733894 |
3,932 | 3,292,275 | Sn5Ti4 | 9 | -51.889836 | 1.97088 |
3,933 | 3,292,275 | Sn5Ti4 | 9 | -51.889478 | 1.971239 |
3,934 | 3,297,164 | Sn2Ti8 | 10 | -69.623569 | 5.415867 |
3,935 | 3,297,164 | Sn2Ti8 | 10 | -69.625623 | 5.413813 |
3,936 | 3,296,122 | Sn2Ti6 | 8 | -57.665429 | 0.656773 |
3,937 | 3,296,122 | Sn2Ti6 | 8 | -57.666219 | 0.655983 |
3,938 | 3,293,936 | BaO | 2 | -11.731837 | -1.493874 |
3,939 | 3,293,936 | BaO | 2 | -11.721166 | -1.483202 |
3,940 | 3,292,590 | Ba5O4 | 9 | -48.261398 | -4.669093 |
3,941 | 3,292,590 | Ba5O4 | 9 | -48.166835 | -4.57453 |
3,942 | 3,292,590 | Ba5O4 | 9 | -48.115257 | -4.522952 |
3,943 | 3,287,208 | N2Nd3 | 5 | -36.391322 | -3.930834 |
3,944 | 3,287,208 | N2Nd3 | 5 | -36.382415 | -3.921927 |
3,945 | 3,287,887 | Ba6O4 | 10 | -50.281459 | -4.048701 |
3,946 | 3,287,887 | Ba6O4 | 10 | -50.213537 | -3.980779 |
3,947 | 3,295,688 | Cl8Na4 | 12 | -32.429811 | 0.811323 |
3,948 | 3,295,688 | Cl8Na4 | 12 | -32.354147 | 0.886987 |
3,949 | 3,293,845 | Nd4Si4 | 8 | -46.475204 | -3.568794 |
3,950 | 3,293,845 | Nd4Si4 | 8 | -46.474691 | -3.568281 |
3,951 | 3,286,165 | Ba2Ca13 | 15 | -24.596169 | 15.684516 |
3,952 | 3,286,165 | Ba2Ca13 | 15 | -24.586952 | 15.693733 |
3,953 | 3,293,031 | Ba5Ca6 | 11 | -20.582525 | 8.773482 |
3,954 | 3,293,031 | Ba5Ca6 | 11 | -18.679693 | 10.676314 |
3,955 | 3,293,031 | Ba5Ca6 | 11 | -20.513912 | 8.842095 |
3,956 | 3,293,031 | Ba5Ca6 | 11 | -19.499275 | 9.856732 |
3,957 | 3,293,031 | Ba5Ca6 | 11 | -17.44785 | 11.908157 |
3,958 | 3,298,509 | BaNa4 | 5 | -7.0168 | 2.268258 |
3,959 | 3,298,509 | BaNa4 | 5 | -6.712821 | 2.572237 |
3,960 | 3,298,509 | BaNa4 | 5 | -6.493709 | 2.791349 |
3,961 | 3,293,030 | Ba6Ca5 | 11 | -20.636124 | 8.668044 |
3,962 | 3,293,030 | Ba6Ca5 | 11 | -20.633673 | 8.670495 |
3,963 | 3,298,783 | Ba5Ca | 6 | -11.503667 | 4.390885 |
3,964 | 3,298,783 | Ba5Ca | 6 | -11.503046 | 4.391506 |
3,965 | 3,288,747 | Ba10Ca4 | 14 | -26.729372 | 10.444315 |
3,966 | 3,288,747 | Ba10Ca4 | 14 | -26.727282 | 10.446405 |
3,967 | 3,293,340 | Ba7Ca5 | 12 | -23.039381 | 8.905239 |
3,968 | 3,293,340 | Ba7Ca5 | 12 | -23.036942 | 8.907679 |
3,969 | 3,291,833 | Ba8Ca3 | 11 | -18.34578 | 10.854712 |
3,970 | 3,291,833 | Ba8Ca3 | 11 | -18.344101 | 10.856391 |
3,971 | 3,297,591 | Ba8Ca2 | 10 | -18.196526 | 8.311675 |
3,972 | 3,297,591 | Ba8Ca2 | 10 | -18.195316 | 8.312884 |
3,973 | 3,286,773 | Ba12Na8 | 20 | -32.294312 | 12.680327 |
3,974 | 3,286,773 | Ba12Na8 | 20 | -32.219221 | 12.755418 |
3,975 | 3,290,078 | Ba4Na3 | 7 | -10.642177 | 4.903086 |
3,976 | 3,290,078 | Ba4Na3 | 7 | -10.609682 | 4.935581 |
3,977 | 3,294,833 | Ba8Na4 | 12 | -20.135444 | 7.63278 |
3,978 | 3,294,833 | Ba8Na4 | 12 | -20.104704 | 7.66352 |
3,979 | 3,293,583 | Ba2Na2 | 4 | -5.319309 | 3.283899 |
3,980 | 3,293,583 | Ba2Na2 | 4 | -5.288676 | 3.314532 |
3,981 | 3,298,293 | Nd4O | 5 | -29.414444 | -2.892513 |
3,982 | 3,298,293 | Nd4O | 5 | -29.40955 | -2.887619 |
3,983 | 3,294,213 | Nd2O2 | 4 | -29.347093 | -4.689862 |
3,984 | 3,294,213 | Nd2O2 | 4 | -29.331024 | -4.673792 |
3,985 | 3,291,401 | Ba14Na6 | 20 | -34.085685 | 12.847557 |
3,986 | 3,291,401 | Ba14Na6 | 20 | -34.041615 | 12.891626 |
3,987 | 3,289,017 | Ba4Na14 | 18 | -25.898881 | 7.919047 |
3,988 | 3,289,017 | Ba4Na14 | 18 | -25.897577 | 7.920351 |
3,989 | 3,285,965 | K2Na13 | 15 | -18.378178 | 6.104297 |
3,990 | 3,285,965 | K2Na13 | 15 | -18.17162 | 6.310855 |
3,991 | 3,285,965 | K2Na13 | 15 | -18.002613 | 6.479862 |
3,992 | 3,294,537 | K4Na2 | 6 | -6.834708 | 2.262611 |
3,993 | 3,294,537 | K4Na2 | 6 | -6.796124 | 2.301195 |
3,994 | 3,289,278 | K3Na13 | 16 | -20.029593 | 5.896637 |
3,995 | 3,289,278 | K3Na13 | 16 | -19.837663 | 6.088566 |
3,996 | 3,289,278 | K3Na13 | 16 | -19.693955 | 6.232275 |
3,997 | 3,291,742 | K8Na3 | 11 | -11.894296 | 4.639191 |
3,998 | 3,291,742 | K8Na3 | 11 | -11.843397 | 4.69009 |
3,999 | 3,290,377 | K3Na5 | 8 | -9.649115 | 2.987904 |
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