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 |
|---|---|---|---|---|---|
10,445,800 | 6,149,054 | C3B9 | 12 | -81.296866 | 6.215447 |
10,445,801 | 6,149,054 | C3B9 | 12 | -81.026401 | 6.485912 |
10,445,802 | 6,149,054 | C3B9 | 12 | -80.892254 | 6.620059 |
10,445,803 | 6,149,054 | C3B9 | 12 | -80.72184 | 6.790473 |
10,445,804 | 6,149,054 | C3B9 | 12 | -80.535926 | 6.976387 |
10,445,805 | 6,149,054 | C3B9 | 12 | -80.188625 | 7.323688 |
10,445,806 | 6,149,054 | C3B9 | 12 | -79.566512 | 7.9458 |
10,445,807 | 6,149,054 | C3B9 | 12 | -76.632041 | 10.880272 |
10,445,808 | 6,149,080 | C3B9 | 12 | -84.023054 | 3.489258 |
10,445,809 | 6,149,080 | C3B9 | 12 | -83.895383 | 3.61693 |
10,445,810 | 6,149,080 | C3B9 | 12 | -83.676168 | 3.836144 |
10,445,811 | 6,149,080 | C3B9 | 12 | -83.551544 | 3.960769 |
10,445,812 | 6,149,080 | C3B9 | 12 | -83.422385 | 4.089927 |
10,445,813 | 6,149,080 | C3B9 | 12 | -83.280947 | 4.231366 |
10,445,814 | 6,149,080 | C3B9 | 12 | -83.159372 | 4.352941 |
10,445,815 | 6,149,080 | C3B9 | 12 | -82.981095 | 4.531218 |
10,445,816 | 6,149,080 | C3B9 | 12 | -82.751337 | 4.760975 |
10,445,817 | 6,149,080 | C3B9 | 12 | -82.626788 | 4.885524 |
10,445,818 | 6,149,080 | C3B9 | 12 | -82.28894 | 5.223372 |
10,445,819 | 6,149,080 | C3B9 | 12 | -81.974898 | 5.537415 |
10,445,820 | 6,149,080 | C3B9 | 12 | -81.715211 | 5.797101 |
10,445,821 | 6,149,080 | C3B9 | 12 | -81.273539 | 6.238774 |
10,445,822 | 6,149,080 | C3B9 | 12 | -80.755513 | 6.7568 |
10,445,823 | 6,149,080 | C3B9 | 12 | -79.965729 | 7.546584 |
10,445,824 | 6,149,080 | C3B9 | 12 | -77.024924 | 10.487389 |
10,445,825 | 6,149,097 | C3B9 | 12 | -83.839516 | 3.672797 |
10,445,826 | 6,149,097 | C3B9 | 12 | -83.636217 | 3.876096 |
10,445,827 | 6,149,097 | C3B9 | 12 | -83.48412 | 4.028192 |
10,445,828 | 6,149,097 | C3B9 | 12 | -83.349724 | 4.162589 |
10,445,829 | 6,149,097 | C3B9 | 12 | -83.051838 | 4.460475 |
10,445,830 | 6,149,097 | C3B9 | 12 | -83.308859 | 4.203454 |
10,445,831 | 6,149,097 | C3B9 | 12 | -83.18461 | 4.327702 |
10,445,832 | 6,149,097 | C3B9 | 12 | -83.405071 | 4.107241 |
10,445,833 | 6,149,097 | C3B9 | 12 | -83.263832 | 4.248481 |
10,445,834 | 6,149,097 | C3B9 | 12 | -83.129973 | 4.38234 |
10,445,835 | 6,149,097 | C3B9 | 12 | -82.982767 | 4.529545 |
10,445,836 | 6,149,097 | C3B9 | 12 | -82.847021 | 4.665292 |
10,445,837 | 6,149,097 | C3B9 | 12 | -82.714745 | 4.797568 |
10,445,838 | 6,149,097 | C3B9 | 12 | -82.493689 | 5.018624 |
10,445,839 | 6,149,097 | C3B9 | 12 | -82.286609 | 5.225704 |
10,445,840 | 6,149,097 | C3B9 | 12 | -82.146417 | 5.365895 |
10,445,841 | 6,149,097 | C3B9 | 12 | -81.980697 | 5.531615 |
10,445,842 | 6,149,097 | C3B9 | 12 | -81.700783 | 5.81153 |
10,445,843 | 6,149,097 | C3B9 | 12 | -81.460475 | 6.051838 |
10,445,844 | 6,149,097 | C3B9 | 12 | -81.321772 | 6.19054 |
10,445,845 | 6,149,097 | C3B9 | 12 | -81.182838 | 6.329474 |
10,445,846 | 6,149,097 | C3B9 | 12 | -80.986916 | 6.525397 |
10,445,847 | 6,149,097 | C3B9 | 12 | -80.40535 | 7.106962 |
10,445,848 | 6,149,097 | C3B9 | 12 | -79.480132 | 8.032181 |
10,445,849 | 6,149,097 | C3B9 | 12 | -76.635725 | 10.876588 |
10,445,850 | 6,149,105 | C3B9 | 12 | -82.622094 | 4.890219 |
10,445,851 | 6,149,105 | C3B9 | 12 | -82.501454 | 5.010859 |
10,445,852 | 6,149,105 | C3B9 | 12 | -82.379285 | 5.133027 |
10,445,853 | 6,149,105 | C3B9 | 12 | -82.208086 | 5.304227 |
10,445,854 | 6,149,105 | C3B9 | 12 | -82.081656 | 5.430656 |
10,445,855 | 6,149,105 | C3B9 | 12 | -81.901326 | 5.610986 |
10,445,856 | 6,149,105 | C3B9 | 12 | -81.564607 | 5.947706 |
10,445,857 | 6,149,105 | C3B9 | 12 | -80.854669 | 6.657644 |
10,445,858 | 6,149,105 | C3B9 | 12 | -77.026213 | 10.4861 |
10,445,859 | 6,149,109 | C3B9 | 12 | -83.017439 | 4.494873 |
10,445,860 | 6,149,109 | C3B9 | 12 | -82.88844 | 4.623872 |
10,445,861 | 6,149,109 | C3B9 | 12 | -82.714278 | 4.798035 |
10,445,862 | 6,149,109 | C3B9 | 12 | -82.591073 | 4.92124 |
10,445,863 | 6,149,109 | C3B9 | 12 | -82.40516 | 5.107153 |
10,445,864 | 6,149,109 | C3B9 | 12 | -82.238644 | 5.273669 |
10,445,865 | 6,149,109 | C3B9 | 12 | -82.062215 | 5.450097 |
10,445,866 | 6,149,109 | C3B9 | 12 | -81.855758 | 5.656555 |
10,445,867 | 6,149,109 | C3B9 | 12 | -81.693842 | 5.818471 |
10,445,868 | 6,149,109 | C3B9 | 12 | -81.551555 | 5.960758 |
10,445,869 | 6,149,109 | C3B9 | 12 | -81.431193 | 6.08112 |
10,445,870 | 6,149,109 | C3B9 | 12 | -81.307915 | 6.204398 |
10,445,871 | 6,149,109 | C3B9 | 12 | -81.176453 | 6.33586 |
10,445,872 | 6,149,109 | C3B9 | 12 | -80.982907 | 6.529406 |
10,445,873 | 6,149,109 | C3B9 | 12 | -80.837581 | 6.674732 |
10,445,874 | 6,149,109 | C3B9 | 12 | -80.617528 | 6.894784 |
10,445,875 | 6,149,109 | C3B9 | 12 | -80.318211 | 7.194102 |
10,445,876 | 6,149,109 | C3B9 | 12 | -79.758227 | 7.754085 |
10,445,877 | 6,149,109 | C3B9 | 12 | -76.682872 | 10.829441 |
10,445,878 | 6,149,118 | C3B9 | 12 | -82.984557 | 4.527756 |
10,445,879 | 6,149,118 | C3B9 | 12 | -82.860446 | 4.651867 |
10,445,880 | 6,149,118 | C3B9 | 12 | -82.736619 | 4.775694 |
10,445,881 | 6,149,118 | C3B9 | 12 | -82.565334 | 4.946978 |
10,445,882 | 6,149,118 | C3B9 | 12 | -82.445233 | 5.067079 |
10,445,883 | 6,149,118 | C3B9 | 12 | -82.285934 | 5.226379 |
10,445,884 | 6,149,118 | C3B9 | 12 | -81.996278 | 5.516035 |
10,445,885 | 6,149,118 | C3B9 | 12 | -82.264916 | 5.247397 |
10,445,886 | 6,149,118 | C3B9 | 12 | -82.094164 | 5.418149 |
10,445,887 | 6,149,118 | C3B9 | 12 | -81.949161 | 5.563152 |
10,445,888 | 6,149,118 | C3B9 | 12 | -81.823838 | 5.688475 |
10,445,889 | 6,149,118 | C3B9 | 12 | -81.688908 | 5.823405 |
10,445,890 | 6,149,118 | C3B9 | 12 | -81.546107 | 5.966206 |
10,445,891 | 6,149,118 | C3B9 | 12 | -81.402408 | 6.109905 |
10,445,892 | 6,149,118 | C3B9 | 12 | -81.260374 | 6.251939 |
10,445,893 | 6,149,118 | C3B9 | 12 | -81.140079 | 6.372233 |
10,445,894 | 6,149,118 | C3B9 | 12 | -80.785554 | 6.726759 |
10,445,895 | 6,149,118 | C3B9 | 12 | -80.179057 | 7.333256 |
10,445,896 | 6,149,118 | C3B9 | 12 | -76.76754 | 10.744773 |
10,445,897 | 6,149,325 | C3B9 | 12 | -81.341997 | 6.170316 |
10,445,898 | 6,149,325 | C3B9 | 12 | -81.221575 | 6.290738 |
10,445,899 | 6,149,325 | C3B9 | 12 | -81.091338 | 6.420974 |
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