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 |
|---|---|---|---|---|---|
3,800 | 3,297,019 | Fe2Ti6 | 8 | -64.827227 | 0.907787 |
3,801 | 3,297,019 | Fe2Ti6 | 8 | -64.820965 | 0.91405 |
3,802 | 3,291,997 | Dy5Si4 | 9 | -51.30261 | -4.890248 |
3,803 | 3,291,997 | Dy5Si4 | 9 | -51.302477 | -4.890114 |
3,804 | 3,286,637 | Dy3Si2 | 5 | -27.843579 | -2.394361 |
3,805 | 3,286,637 | Dy3Si2 | 5 | -27.843579 | -2.394361 |
3,806 | 3,294,310 | AcAg12 | 13 | -31.775821 | 0.569456 |
3,807 | 3,294,310 | AcAg12 | 13 | -31.701588 | 0.643688 |
3,808 | 3,295,460 | Au2F4 | 6 | -18.612264 | 8.451985 |
3,809 | 3,295,460 | Au2F4 | 6 | -18.550444 | 8.513805 |
3,810 | 3,295,460 | Au2F4 | 6 | -18.446619 | 8.61763 |
3,811 | 3,295,460 | Au2F4 | 6 | -18.324758 | 8.739491 |
3,812 | 3,295,460 | Au2F4 | 6 | -18.180852 | 8.883397 |
3,813 | 3,287,410 | Al3Ta2 | 5 | -36.070493 | -0.205016 |
3,814 | 3,287,410 | Al3Ta2 | 5 | -36.070461 | -0.204985 |
3,815 | 3,287,871 | Al8Ta12 | 20 | -170.858503 | 2.960752 |
3,816 | 3,287,871 | Al8Ta12 | 20 | -170.8585 | 2.960756 |
3,817 | 3,297,501 | Be16Co4 | 20 | -76.128334 | 11.824565 |
3,818 | 3,297,501 | Be16Co4 | 20 | -75.883389 | 12.069511 |
3,819 | 3,295,468 | Be2Co | 3 | -13.496348 | 0.86311 |
3,820 | 3,295,468 | Be2Co | 3 | -13.496464 | 0.862994 |
3,821 | 3,297,144 | Ta3Ti | 4 | -42.83316 | 0.70555 |
3,822 | 3,297,144 | Ta3Ti | 4 | -42.83194 | 0.70677 |
3,823 | 3,299,137 | Ta5Ti | 6 | -65.729631 | 1.262474 |
3,824 | 3,299,137 | Ta5Ti | 6 | -65.806849 | 1.185257 |
3,825 | 3,299,137 | Ta5Ti | 6 | -65.720836 | 1.271269 |
3,826 | 3,299,137 | Ta5Ti | 6 | -65.622082 | 1.370023 |
3,827 | 3,299,137 | Ta5Ti | 6 | -65.526646 | 1.46546 |
3,828 | 3,299,137 | Ta5Ti | 6 | -65.373942 | 1.618164 |
3,829 | 3,299,137 | Ta5Ti | 6 | -65.108319 | 1.883787 |
3,830 | 3,299,137 | Ta5Ti | 6 | -64.85251 | 2.139595 |
3,831 | 3,299,137 | Ta5Ti | 6 | -64.695782 | 2.296324 |
3,832 | 3,299,137 | Ta5Ti | 6 | -64.612354 | 2.379752 |
3,833 | 3,299,137 | Ta5Ti | 6 | -64.257135 | 2.734971 |
3,834 | 3,299,137 | Ta5Ti | 6 | -63.719129 | 3.272976 |
3,835 | 3,299,137 | Ta5Ti | 6 | -63.159858 | 3.832248 |
3,836 | 3,299,137 | Ta5Ti | 6 | -62.788108 | 4.203998 |
3,837 | 3,299,137 | Ta5Ti | 6 | -62.49308 | 4.499026 |
3,838 | 3,299,137 | Ta5Ti | 6 | -62.124291 | 4.867814 |
3,839 | 3,299,137 | Ta5Ti | 6 | -62.046526 | 4.94558 |
3,840 | 3,299,137 | Ta5Ti | 6 | -61.619409 | 5.372697 |
3,841 | 3,295,981 | Ta4Ti2 | 6 | -62.749826 | 0.8742 |
3,842 | 3,295,981 | Ta4Ti2 | 6 | -62.749786 | 0.874239 |
3,843 | 3,296,754 | Ac2Ag6 | 8 | -27.393973 | -4.534895 |
3,844 | 3,296,754 | Ac2Ag6 | 8 | -27.367424 | -4.508346 |
3,845 | 3,297,925 | Ac8Ag2 | 10 | -38.545433 | 1.763518 |
3,846 | 3,297,925 | Ac8Ag2 | 10 | -38.54199 | 1.766961 |
3,847 | 3,289,963 | Au8Li6 | 14 | -44.484857 | -4.186758 |
3,848 | 3,289,963 | Au8Li6 | 14 | -44.469385 | -4.171286 |
3,849 | 3,287,329 | Au6Li4 | 10 | -31.930049 | -2.873235 |
3,850 | 3,287,329 | Au6Li4 | 10 | -31.929815 | -2.873001 |
3,851 | 3,286,308 | Au13Li2 | 15 | -45.717369 | 1.682265 |
3,852 | 3,286,308 | Au13Li2 | 15 | -45.720687 | 1.678946 |
3,853 | 3,288,248 | Au4F10 | 14 | -43.969071 | 20.404429 |
3,854 | 3,288,248 | Au4F10 | 14 | -43.826447 | 20.547053 |
3,855 | 3,288,248 | Au4F10 | 14 | -43.496229 | 20.877271 |
3,856 | 3,288,248 | Au4F10 | 14 | -43.342496 | 21.031004 |
3,857 | 3,288,248 | Au4F10 | 14 | -43.196629 | 21.176871 |
3,858 | 3,288,248 | Au4F10 | 14 | -42.757794 | 21.615706 |
3,859 | 3,288,248 | Au4F10 | 14 | -42.613792 | 21.759708 |
3,860 | 3,288,248 | Au4F10 | 14 | -42.446874 | 21.926626 |
3,861 | 3,288,248 | Au4F10 | 14 | -42.215562 | 22.157937 |
3,862 | 3,288,248 | Au4F10 | 14 | -41.95417 | 22.419329 |
3,863 | 3,291,214 | Au3Li7 | 10 | -27.480999 | -1.284994 |
3,864 | 3,291,214 | Au3Li7 | 10 | -27.416668 | -1.220663 |
3,865 | 3,288,475 | Au10Li4 | 14 | -45.211534 | -3.006229 |
3,866 | 3,288,475 | Au10Li4 | 14 | -45.208048 | -3.002743 |
3,867 | 3,291,716 | Au3Li8 | 11 | -27.832486 | 0.697039 |
3,868 | 3,291,716 | Au3Li8 | 11 | -27.723426 | 0.806099 |
3,869 | 3,289,257 | Au3Li13 | 16 | -39.231052 | 0.966072 |
3,870 | 3,289,257 | Au3Li13 | 16 | -39.066497 | 1.130626 |
3,871 | 3,289,257 | Au3Li13 | 16 | -38.906137 | 1.290986 |
3,872 | 3,289,444 | Si3V4 | 7 | -53.741321 | -0.428162 |
3,873 | 3,289,444 | Si3V4 | 7 | -53.67105 | -0.357891 |
3,874 | 3,289,444 | Si3V4 | 7 | -53.675156 | -0.361997 |
3,875 | 3,294,245 | B12Ti | 13 | -89.300908 | 2.936959 |
3,876 | 3,294,245 | B12Ti | 13 | -89.296663 | 2.941204 |
3,877 | 3,296,485 | Ce6Si2 | 8 | -48.391846 | 4.060874 |
3,878 | 3,296,485 | Ce6Si2 | 8 | -48.382566 | 4.070154 |
3,879 | 3,287,630 | Ce8Si12 | 20 | -121.220594 | 4.674343 |
3,880 | 3,287,630 | Ce8Si12 | 20 | -121.214081 | 4.680856 |
3,881 | 3,287,460 | Ce3Si2 | 5 | -30.891763 | 1.330095 |
3,882 | 3,287,460 | Ce3Si2 | 5 | -30.883535 | 1.338322 |
3,883 | 3,296,518 | B2V6 | 8 | -70.221586 | -3.251712 |
3,884 | 3,296,518 | B2V6 | 8 | -70.224597 | -3.254722 |
3,885 | 3,289,470 | B3V4 | 7 | -60.147723 | -3.851244 |
3,886 | 3,289,470 | B3V4 | 7 | -60.149002 | -3.852524 |
3,887 | 3,286,688 | B8V12 | 20 | -171.074953 | -9.175455 |
3,888 | 3,286,688 | B8V12 | 20 | -171.074795 | -9.175297 |
3,889 | 3,293,256 | Li7Mg5 | 12 | -21.931823 | 3.091014 |
3,890 | 3,293,256 | Li7Mg5 | 12 | -21.786175 | 3.236662 |
3,891 | 3,289,849 | Li4Mg3 | 7 | -12.76844 | 1.778558 |
3,892 | 3,289,849 | Li4Mg3 | 7 | -12.708018 | 1.83898 |
3,893 | 3,287,645 | C12Pm8 | 20 | -152.614103 | -15.997645 |
3,894 | 3,287,645 | C12Pm8 | 20 | -152.613465 | -15.997007 |
3,895 | 3,297,390 | LiMg4 | 5 | -8.430922 | 0.853157 |
3,896 | 3,297,390 | LiMg4 | 5 | -8.404904 | 0.879175 |
3,897 | 3,289,534 | Li3Mg4 | 7 | -12.459757 | 1.491361 |
3,898 | 3,289,534 | Li3Mg4 | 7 | -12.404834 | 1.546284 |
3,899 | 3,293,257 | Li5Mg7 | 12 | -20.500895 | 3.330181 |
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