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 |
|---|---|---|---|---|---|
1,800 | 3,288,598 | Bi4Pd10 | 14 | -70.965594 | 0.269194 |
1,801 | 3,288,598 | Bi4Pd10 | 14 | -70.001492 | 1.233296 |
1,802 | 3,288,598 | Bi4Pd10 | 14 | -69.327503 | 1.907285 |
1,803 | 3,297,490 | Fe2Pd8 | 10 | -57.365866 | 2.543499 |
1,804 | 3,297,490 | Fe2Pd8 | 10 | -57.208005 | 2.70136 |
1,805 | 3,297,490 | Fe2Pd8 | 10 | -57.012809 | 2.896556 |
1,806 | 3,297,490 | Fe2Pd8 | 10 | -56.749293 | 3.160072 |
1,807 | 3,292,477 | Pb4Sn5 | 9 | -34.332299 | 0.297974 |
1,808 | 3,292,477 | Pb4Sn5 | 9 | -34.328155 | 0.302118 |
1,809 | 3,297,269 | Hg2Sn8 | 10 | -31.906441 | 0.94247 |
1,810 | 3,297,269 | Hg2Sn8 | 10 | -31.879142 | 0.969768 |
1,811 | 3,288,216 | I10Pt4 | 14 | -40.300474 | 9.560918 |
1,812 | 3,288,216 | I10Pt4 | 14 | -40.149943 | 9.711449 |
1,813 | 3,288,216 | I10Pt4 | 14 | -40.119132 | 9.742261 |
1,814 | 3,292,478 | Pb5Sn4 | 9 | -34.207397 | -0.111367 |
1,815 | 3,292,478 | Pb5Sn4 | 9 | -34.203597 | -0.107567 |
1,816 | 3,290,125 | Bi3Te4 | 7 | -25.283179 | 2.27853 |
1,817 | 3,290,125 | Bi3Te4 | 7 | -25.282765 | 2.278943 |
1,818 | 3,293,666 | Bi4Se4 | 8 | -29.868797 | 5.210658 |
1,819 | 3,293,666 | Bi4Se4 | 8 | -29.867206 | 5.21225 |
1,820 | 3,296,466 | Pb6Pt2 | 8 | -35.451314 | -0.93977 |
1,821 | 3,296,466 | Pb6Pt2 | 8 | -35.434724 | -0.92318 |
1,822 | 3,294,460 | Au4Pt2 | 6 | -25.038886 | 1.31511 |
1,823 | 3,294,460 | Au4Pt2 | 6 | -25.286682 | 1.067314 |
1,824 | 3,294,460 | Au4Pt2 | 6 | -24.290032 | 2.063964 |
1,825 | 3,294,460 | Au4Pt2 | 6 | -19.322778 | 7.031218 |
1,826 | 3,298,235 | Os2Sn8 | 10 | -52.819784 | 0.779785 |
1,827 | 3,298,235 | Os2Sn8 | 10 | -52.817022 | 0.782547 |
1,828 | 3,297,543 | Fe2Rh8 | 10 | -72.900186 | 4.45024 |
1,829 | 3,297,543 | Fe2Rh8 | 10 | -72.778351 | 4.572075 |
1,830 | 3,297,543 | Fe2Rh8 | 10 | -72.81797 | 4.532456 |
1,831 | 3,297,892 | Au4Sn | 5 | -17.018604 | 0.215137 |
1,832 | 3,297,892 | Au4Sn | 5 | -17.197022 | 0.036718 |
1,833 | 3,297,892 | Au4Sn | 5 | -17.058066 | 0.175674 |
1,834 | 3,297,892 | Au4Sn | 5 | -16.325666 | 0.908074 |
1,835 | 3,297,892 | Au4Sn | 5 | -11.792721 | 5.441019 |
1,836 | 3,297,892 | Au4Sn | 5 | -14.973422 | 2.260318 |
1,837 | 3,297,892 | Au4Sn | 5 | -14.647024 | 2.586717 |
1,838 | 3,297,892 | Au4Sn | 5 | -9.932406 | 7.301334 |
1,839 | 3,293,962 | Hg2Sn2 | 4 | -8.382489 | -0.045076 |
1,840 | 3,293,962 | Hg2Sn2 | 4 | -8.380125 | -0.042712 |
1,841 | 3,294,463 | Pt6Rh3 | 9 | -55.039816 | 7.739367 |
1,842 | 3,294,463 | Pt6Rh3 | 9 | -55.040049 | 7.739135 |
1,843 | 3,291,127 | Pt7Rh3 | 10 | -64.480874 | 4.901063 |
1,844 | 3,291,127 | Pt7Rh3 | 10 | -64.481535 | 4.900402 |
1,845 | 3,297,264 | Pb4Sn | 5 | -18.707458 | -0.418183 |
1,846 | 3,297,264 | Pb4Sn | 5 | -18.706062 | -0.416787 |
1,847 | 3,287,286 | Bi4Pd6 | 10 | -49.440444 | -0.368682 |
1,848 | 3,287,286 | Bi4Pd6 | 10 | -49.429819 | -0.358057 |
1,849 | 3,287,016 | Bi2Pb3 | 5 | -18.67906 | -0.11243 |
1,850 | 3,287,016 | Bi2Pb3 | 5 | -18.675882 | -0.109252 |
1,851 | 3,288,721 | Bi4Pb10 | 14 | -52.389384 | -1.052099 |
1,852 | 3,288,721 | Bi4Pb10 | 14 | -52.201474 | -0.864189 |
1,853 | 3,288,721 | Bi4Pb10 | 14 | -52.112045 | -0.774759 |
1,854 | 3,291,123 | Au7Pt3 | 10 | -40.684609 | 2.133507 |
1,855 | 3,291,123 | Au7Pt3 | 10 | -40.684586 | 2.133531 |
1,856 | 3,297,825 | Bi8Pt2 | 10 | -44.157951 | 0.701998 |
1,857 | 3,297,825 | Bi8Pt2 | 10 | -44.155786 | 0.704163 |
1,858 | 3,292,783 | S5Sn6 | 11 | -47.850386 | 3.96187 |
1,859 | 3,292,783 | S5Sn6 | 11 | -47.849332 | 3.962924 |
1,860 | 3,288,329 | Pb10Sn4 | 14 | -52.215635 | -0.364573 |
1,861 | 3,288,329 | Pb10Sn4 | 14 | -52.195894 | -0.344832 |
1,862 | 3,285,670 | Ru2Sn13 | 15 | -70.580554 | 0.839588 |
1,863 | 3,285,670 | Ru2Sn13 | 15 | -70.580224 | 0.839919 |
1,864 | 3,291,033 | Bi6S10 | 16 | -67.086582 | 11.255767 |
1,865 | 3,291,033 | Bi6S10 | 16 | -67.084004 | 11.258346 |
1,866 | 3,289,912 | Pt3Rh4 | 7 | -46.822881 | 3.868934 |
1,867 | 3,289,912 | Pt3Rh4 | 7 | -46.821869 | 3.869946 |
1,868 | 3,291,128 | Pt3Rh7 | 10 | -69.674669 | 4.179814 |
1,869 | 3,291,128 | Pt3Rh7 | 10 | -69.671351 | 4.183132 |
1,870 | 3,300,101 | BiSn8 | 9 | -35.378529 | 1.260273 |
1,871 | 3,300,101 | BiSn8 | 9 | -35.37893 | 1.259872 |
1,872 | 3,300,316 | BiPb8 | 9 | -33.446577 | -1.081721 |
1,873 | 3,300,316 | BiPb8 | 9 | -33.435144 | -1.070288 |
1,874 | 3,290,111 | Bi3Sn4 | 7 | -26.793059 | 1.418356 |
1,875 | 3,290,111 | Bi3Sn4 | 7 | -26.792644 | 1.418771 |
1,876 | 3,298,186 | F8Sn2 | 10 | -46.238324 | 2.912182 |
1,877 | 3,298,186 | F8Sn2 | 10 | -46.136205 | 3.014301 |
1,878 | 3,298,186 | F8Sn2 | 10 | -45.91119 | 3.239317 |
1,879 | 3,298,186 | F8Sn2 | 10 | -45.810081 | 3.340425 |
1,880 | 3,298,186 | F8Sn2 | 10 | -45.540099 | 3.610407 |
1,881 | 3,298,186 | F8Sn2 | 10 | -45.411802 | 3.738704 |
1,882 | 3,296,828 | Ir2Sn6 | 8 | -42.371266 | 0.070966 |
1,883 | 3,296,828 | Ir2Sn6 | 8 | -42.369926 | 0.072306 |
1,884 | 3,299,227 | Os2Sn10 | 12 | -60.780646 | 0.989423 |
1,885 | 3,299,227 | Os2Sn10 | 12 | -60.771205 | 0.998864 |
1,886 | 3,291,829 | Bi3Pb8 | 11 | -39.905907 | 0.372561 |
1,887 | 3,291,829 | Bi3Pb8 | 11 | -39.892464 | 0.386004 |
1,888 | 3,290,572 | Bi6Pb10 | 16 | -59.919197 | -0.668301 |
1,889 | 3,290,572 | Bi6Pb10 | 16 | -59.908033 | -0.657136 |
1,890 | 3,296,285 | Pd2Sn6 | 8 | -36.11604 | -0.52303 |
1,891 | 3,296,285 | Pd2Sn6 | 8 | -36.116026 | -0.523015 |
1,892 | 3,289,937 | Au4Sn3 | 7 | -25.486708 | -0.082469 |
1,893 | 3,289,937 | Au4Sn3 | 7 | -25.486033 | -0.081793 |
1,894 | 3,289,474 | Bi3Se4 | 7 | -27.709415 | 3.413235 |
1,895 | 3,289,474 | Bi3Se4 | 7 | -27.706752 | 3.415898 |
1,896 | 3,296,426 | Fe2I6 | 8 | -26.570585 | 3.082956 |
1,897 | 3,296,426 | Fe2I6 | 8 | -26.513743 | 3.139798 |
1,898 | 3,295,937 | Pt2W | 3 | -25.687295 | -0.821896 |
1,899 | 3,295,937 | Pt2W | 3 | -25.639518 | -0.774119 |
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