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 |
|---|---|---|---|---|---|
10,443,800 | 6,149,312 | C4B8 | 12 | -75.479904 | 13.24343 |
10,443,801 | 6,149,312 | C4B8 | 12 | -75.183253 | 13.54008 |
10,443,802 | 6,149,312 | C4B8 | 12 | -74.454346 | 14.268988 |
10,443,803 | 6,149,314 | C4B8 | 12 | -83.772629 | 4.950704 |
10,443,804 | 6,149,314 | C4B8 | 12 | -83.178629 | 5.544704 |
10,443,805 | 6,149,314 | C4B8 | 12 | -83.018526 | 5.704808 |
10,443,806 | 6,149,314 | C4B8 | 12 | -82.843404 | 5.87993 |
10,443,807 | 6,149,314 | C4B8 | 12 | -82.686762 | 6.036571 |
10,443,808 | 6,149,314 | C4B8 | 12 | -82.408466 | 6.314868 |
10,443,809 | 6,149,314 | C4B8 | 12 | -82.150704 | 6.57263 |
10,443,810 | 6,149,314 | C4B8 | 12 | -81.828253 | 6.895081 |
10,443,811 | 6,149,314 | C4B8 | 12 | -81.457025 | 7.266309 |
10,443,812 | 6,149,314 | C4B8 | 12 | -81.085796 | 7.637537 |
10,443,813 | 6,149,314 | C4B8 | 12 | -80.76509 | 7.958243 |
10,443,814 | 6,149,314 | C4B8 | 12 | -80.195393 | 8.527941 |
10,443,815 | 6,149,314 | C4B8 | 12 | -80.737899 | 7.985435 |
10,443,816 | 6,149,314 | C4B8 | 12 | -80.345273 | 8.378061 |
10,443,817 | 6,149,314 | C4B8 | 12 | -80.132163 | 8.59117 |
10,443,818 | 6,149,314 | C4B8 | 12 | -79.912513 | 8.810821 |
10,443,819 | 6,149,314 | C4B8 | 12 | -79.655339 | 9.067995 |
10,443,820 | 6,149,314 | C4B8 | 12 | -79.245469 | 9.477864 |
10,443,821 | 6,149,314 | C4B8 | 12 | -78.949667 | 9.773666 |
10,443,822 | 6,149,314 | C4B8 | 12 | -78.604928 | 10.118406 |
10,443,823 | 6,149,314 | C4B8 | 12 | -78.250789 | 10.472545 |
10,443,824 | 6,149,314 | C4B8 | 12 | -77.96014 | 10.763194 |
10,443,825 | 6,149,314 | C4B8 | 12 | -77.695728 | 11.027606 |
10,443,826 | 6,149,314 | C4B8 | 12 | -77.526577 | 11.196757 |
10,443,827 | 6,149,314 | C4B8 | 12 | -77.159598 | 11.563736 |
10,443,828 | 6,149,314 | C4B8 | 12 | -76.912456 | 11.810878 |
10,443,829 | 6,149,314 | C4B8 | 12 | -76.611133 | 12.112201 |
10,443,830 | 6,149,314 | C4B8 | 12 | -76.42574 | 12.297593 |
10,443,831 | 6,149,314 | C4B8 | 12 | -76.173798 | 12.549536 |
10,443,832 | 6,149,314 | C4B8 | 12 | -75.911426 | 12.811908 |
10,443,833 | 6,149,314 | C4B8 | 12 | -75.783526 | 12.939808 |
10,443,834 | 6,149,314 | C4B8 | 12 | -75.493032 | 13.230302 |
10,443,835 | 6,149,314 | C4B8 | 12 | -75.179691 | 13.543643 |
10,443,836 | 6,149,314 | C4B8 | 12 | -74.911653 | 13.811681 |
10,443,837 | 6,149,314 | C4B8 | 12 | -74.2515 | 14.471833 |
10,443,838 | 6,149,324 | C4B8 | 12 | -87.180236 | 1.543098 |
10,443,839 | 6,149,324 | C4B8 | 12 | -87.042265 | 1.681069 |
10,443,840 | 6,149,324 | C4B8 | 12 | -86.822947 | 1.900386 |
10,443,841 | 6,149,324 | C4B8 | 12 | -86.621163 | 2.102171 |
10,443,842 | 6,149,324 | C4B8 | 12 | -86.498667 | 2.224667 |
10,443,843 | 6,149,324 | C4B8 | 12 | -86.373391 | 2.349943 |
10,443,844 | 6,149,324 | C4B8 | 12 | -86.245224 | 2.47811 |
10,443,845 | 6,149,324 | C4B8 | 12 | -86.119372 | 2.603961 |
10,443,846 | 6,149,324 | C4B8 | 12 | -85.994263 | 2.729071 |
10,443,847 | 6,149,324 | C4B8 | 12 | -85.869721 | 2.853613 |
10,443,848 | 6,149,324 | C4B8 | 12 | -85.73485 | 2.988484 |
10,443,849 | 6,149,324 | C4B8 | 12 | -85.535624 | 3.18771 |
10,443,850 | 6,149,324 | C4B8 | 12 | -85.375046 | 3.348288 |
10,443,851 | 6,149,324 | C4B8 | 12 | -85.201533 | 3.521801 |
10,443,852 | 6,149,324 | C4B8 | 12 | -85.056256 | 3.667078 |
10,443,853 | 6,149,324 | C4B8 | 12 | -84.886655 | 3.836679 |
10,443,854 | 6,149,324 | C4B8 | 12 | -84.420396 | 4.302938 |
10,443,855 | 6,149,324 | C4B8 | 12 | -84.858737 | 3.864597 |
10,443,856 | 6,149,324 | C4B8 | 12 | -84.601982 | 4.121352 |
10,443,857 | 6,149,324 | C4B8 | 12 | -84.4641 | 4.259234 |
10,443,858 | 6,149,324 | C4B8 | 12 | -84.196487 | 4.526847 |
10,443,859 | 6,149,324 | C4B8 | 12 | -84.040114 | 4.68322 |
10,443,860 | 6,149,324 | C4B8 | 12 | -83.874988 | 4.848346 |
10,443,861 | 6,149,324 | C4B8 | 12 | -83.740964 | 4.98237 |
10,443,862 | 6,149,324 | C4B8 | 12 | -83.590495 | 5.132839 |
10,443,863 | 6,149,324 | C4B8 | 12 | -83.447728 | 5.275606 |
10,443,864 | 6,149,324 | C4B8 | 12 | -83.300905 | 5.422428 |
10,443,865 | 6,149,324 | C4B8 | 12 | -83.082108 | 5.641226 |
10,443,866 | 6,149,324 | C4B8 | 12 | -83.225465 | 5.497868 |
10,443,867 | 6,149,324 | C4B8 | 12 | -83.101168 | 5.622166 |
10,443,868 | 6,149,324 | C4B8 | 12 | -82.940903 | 5.782431 |
10,443,869 | 6,149,324 | C4B8 | 12 | -82.787465 | 5.935869 |
10,443,870 | 6,149,324 | C4B8 | 12 | -82.615361 | 6.107973 |
10,443,871 | 6,149,324 | C4B8 | 12 | -82.372829 | 6.350505 |
10,443,872 | 6,149,324 | C4B8 | 12 | -82.127048 | 6.596286 |
10,443,873 | 6,149,324 | C4B8 | 12 | -81.860132 | 6.863202 |
10,443,874 | 6,149,324 | C4B8 | 12 | -82.011751 | 6.711583 |
10,443,875 | 6,149,324 | C4B8 | 12 | -81.704284 | 7.01905 |
10,443,876 | 6,149,324 | C4B8 | 12 | -81.579704 | 7.14363 |
10,443,877 | 6,149,324 | C4B8 | 12 | -81.432857 | 7.290477 |
10,443,878 | 6,149,324 | C4B8 | 12 | -81.558904 | 7.16443 |
10,443,879 | 6,149,324 | C4B8 | 12 | -81.408252 | 7.315082 |
10,443,880 | 6,149,324 | C4B8 | 12 | -81.264103 | 7.459231 |
10,443,881 | 6,149,324 | C4B8 | 12 | -81.104964 | 7.61837 |
10,443,882 | 6,149,324 | C4B8 | 12 | -80.853977 | 7.869357 |
10,443,883 | 6,149,324 | C4B8 | 12 | -80.708314 | 8.01502 |
10,443,884 | 6,149,324 | C4B8 | 12 | -80.43082 | 8.292514 |
10,443,885 | 6,149,324 | C4B8 | 12 | -80.60772 | 8.115614 |
10,443,886 | 6,149,324 | C4B8 | 12 | -80.210807 | 8.512527 |
10,443,887 | 6,149,324 | C4B8 | 12 | -80.01891 | 8.704424 |
10,443,888 | 6,149,324 | C4B8 | 12 | -79.531795 | 9.191538 |
10,443,889 | 6,149,324 | C4B8 | 12 | -79.905445 | 8.817889 |
10,443,890 | 6,149,324 | C4B8 | 12 | -79.230945 | 9.492388 |
10,443,891 | 6,149,324 | C4B8 | 12 | -78.644023 | 10.07931 |
10,443,892 | 6,149,324 | C4B8 | 12 | -78.283375 | 10.439959 |
10,443,893 | 6,149,324 | C4B8 | 12 | -78.085637 | 10.637696 |
10,443,894 | 6,149,324 | C4B8 | 12 | -77.930119 | 10.793214 |
10,443,895 | 6,149,324 | C4B8 | 12 | -75.443278 | 13.280055 |
10,443,896 | 6,149,324 | C4B8 | 12 | -77.914673 | 10.80866 |
10,443,897 | 6,149,324 | C4B8 | 12 | -77.179073 | 11.544261 |
10,443,898 | 6,149,324 | C4B8 | 12 | -76.774605 | 11.948729 |
10,443,899 | 6,149,324 | C4B8 | 12 | -76.620406 | 12.102928 |
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