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 |
|---|---|---|---|---|---|
2,700 | 3,296,214 | H6Rh2 | 8 | -33.222868 | 1.441463 |
2,701 | 3,296,214 | H6Rh2 | 8 | -33.217985 | 1.446346 |
2,702 | 3,287,099 | H6Rh4 | 10 | -48.963201 | 1.142909 |
2,703 | 3,287,099 | H6Rh4 | 10 | -48.941279 | 1.164831 |
2,704 | 3,287,911 | H4Sb6 | 10 | -35.267287 | 3.836021 |
2,705 | 3,287,911 | H4Sb6 | 10 | -35.255517 | 3.847791 |
2,706 | 3,294,023 | H2Cl2 | 4 | -11.488375 | 1.568275 |
2,707 | 3,294,023 | H2Cl2 | 4 | -11.447684 | 1.608966 |
2,708 | 3,294,023 | H2Cl2 | 4 | -11.415653 | 1.640997 |
2,709 | 3,295,624 | H2Cl4 | 6 | -15.015373 | 4.690409 |
2,710 | 3,295,624 | H2Cl4 | 6 | -14.897964 | 4.807818 |
2,711 | 3,295,624 | H2Cl4 | 6 | -14.551405 | 5.154377 |
2,712 | 3,295,624 | H2Cl4 | 6 | -12.248444 | 7.457338 |
2,713 | 3,287,776 | H4Cl6 | 10 | -25.070885 | 7.691547 |
2,714 | 3,287,776 | H4Cl6 | 10 | -24.970125 | 7.792307 |
2,715 | 3,287,776 | H4Cl6 | 10 | -24.890375 | 7.872057 |
2,716 | 3,289,678 | H4Pd3 | 7 | -29.179243 | 0.258063 |
2,717 | 3,289,678 | H4Pd3 | 7 | -29.151332 | 0.285973 |
2,718 | 3,295,361 | H4Pd2 | 6 | -23.296469 | 0.60008 |
2,719 | 3,295,361 | H4Pd2 | 6 | -23.236443 | 0.660106 |
2,720 | 3,295,361 | H4Pd2 | 6 | -23.212467 | 0.684082 |
2,721 | 3,297,739 | HPd4 | 5 | -24.267383 | 1.099402 |
2,722 | 3,297,739 | HPd4 | 5 | -24.255036 | 1.111749 |
2,723 | 3,291,362 | H6Pd14 | 20 | -92.710077 | 4.083069 |
2,724 | 3,291,362 | H6Pd14 | 20 | -92.649805 | 4.143341 |
2,725 | 3,292,324 | H5Pd4 | 9 | -36.812254 | 1.369567 |
2,726 | 3,292,324 | H5Pd4 | 9 | -36.773554 | 1.408266 |
2,727 | 3,288,364 | H4Pd10 | 14 | -65.943126 | 2.279476 |
2,728 | 3,288,364 | H4Pd10 | 14 | -65.893613 | 2.328988 |
2,729 | 3,293,202 | H7Pd5 | 12 | -49.6879 | 0.442195 |
2,730 | 3,293,202 | H7Pd5 | 12 | -49.647733 | 0.482362 |
2,731 | 3,290,966 | H6Pd10 | 16 | -69.002481 | 5.627638 |
2,732 | 3,290,966 | H6Pd10 | 16 | -68.927816 | 5.702304 |
2,733 | 3,294,917 | H2Pd4 | 6 | -27.76246 | 0.808085 |
2,734 | 3,294,917 | H2Pd4 | 6 | -28.031697 | 0.538847 |
2,735 | 3,294,917 | H2Pd4 | 6 | -27.902752 | 0.667792 |
2,736 | 3,294,917 | H2Pd4 | 6 | -27.316302 | 1.254242 |
2,737 | 3,294,917 | H2Pd4 | 6 | -23.215451 | 5.355093 |
2,738 | 3,294,917 | H2Pd4 | 6 | -22.204397 | 6.366147 |
2,739 | 3,294,917 | H2Pd4 | 6 | -15.090296 | 13.480249 |
2,740 | 3,294,917 | H2Pd4 | 6 | -12.532393 | 16.038152 |
2,741 | 3,292,836 | H6Pd5 | 11 | -46.499503 | 0.426833 |
2,742 | 3,292,836 | H6Pd5 | 11 | -46.452466 | 0.47387 |
2,743 | 3,289,828 | H6Pd8 | 14 | -61.803134 | 1.745472 |
2,744 | 3,289,828 | H6Pd8 | 14 | -61.736541 | 1.812066 |
2,745 | 3,287,098 | H12Pd8 | 20 | -82.003781 | 0.767379 |
2,746 | 3,287,098 | H12Pd8 | 20 | -81.945429 | 0.825731 |
2,747 | 3,292,835 | H5Pd6 | 11 | -48.75314 | 0.510195 |
2,748 | 3,292,835 | H5Pd6 | 11 | -48.713914 | 0.54942 |
2,749 | 3,292,325 | H4Pd5 | 9 | -38.361964 | 2.156854 |
2,750 | 3,292,325 | H4Pd5 | 9 | -38.32904 | 2.189779 |
2,751 | 3,285,800 | H2Pd13 | 15 | -74.411725 | 4.025629 |
2,752 | 3,285,800 | H2Pd13 | 15 | -74.369326 | 4.068028 |
2,753 | 3,292,605 | H4Ta5 | 9 | -74.073024 | -2.6245 |
2,754 | 3,292,605 | H4Ta5 | 9 | -74.068884 | -2.62036 |
2,755 | 3,292,833 | H5Ta6 | 11 | -89.50943 | -3.130449 |
2,756 | 3,292,833 | H5Ta6 | 11 | -89.502908 | -3.123928 |
2,757 | 3,287,264 | H4Zr6 | 10 | -67.562078 | -1.76972 |
2,758 | 3,287,264 | H4Zr6 | 10 | -67.555711 | -1.763353 |
2,759 | 3,293,775 | HZr | 2 | -12.161116 | -0.127804 |
2,760 | 3,293,775 | HZr | 2 | -12.159338 | -0.126026 |
2,761 | 3,292,844 | H6Zr5 | 11 | -65.47856 | -2.108237 |
2,762 | 3,292,844 | H6Zr5 | 11 | -65.465403 | -2.095081 |
2,763 | 3,295,363 | H4Zr8 | 12 | -83.855235 | -0.403769 |
2,764 | 3,295,363 | H4Zr8 | 12 | -83.850628 | -0.399161 |
2,765 | 3,289,680 | H8Zr6 | 14 | -83.940626 | -5.333232 |
2,766 | 3,289,680 | H8Zr6 | 14 | -83.924275 | -5.316881 |
2,767 | 3,292,834 | H6Ta5 | 11 | -78.630166 | -0.774125 |
2,768 | 3,292,834 | H6Ta5 | 11 | -78.622625 | -0.766583 |
2,769 | 3,293,902 | H2Ta2 | 4 | -29.019428 | 0.841485 |
2,770 | 3,293,902 | H2Ta2 | 4 | -29.01589 | 0.845023 |
2,771 | 3,289,677 | H4Ta3 | 7 | -49.418619 | -1.42349 |
2,772 | 3,289,677 | H4Ta3 | 7 | -49.412242 | -1.417114 |
2,773 | 3,292,843 | H5Zr6 | 11 | -71.272008 | -2.275891 |
2,774 | 3,292,843 | H5Zr6 | 11 | -71.265174 | -2.269056 |
2,775 | 3,292,533 | H4Zr5 | 9 | -55.429824 | 1.532981 |
2,776 | 3,292,533 | H4Zr5 | 9 | -55.692184 | 1.27062 |
2,777 | 3,292,533 | H4Zr5 | 9 | -55.278708 | 1.684097 |
2,778 | 3,292,533 | H4Zr5 | 9 | -46.465035 | 10.497769 |
2,779 | 3,296,535 | H4Zr12 | 16 | -115.487821 | 3.28186 |
2,780 | 3,296,535 | H4Zr12 | 16 | -115.482043 | 3.287639 |
2,781 | 3,287,260 | H4Ta6 | 10 | -86.148002 | -2.972781 |
2,782 | 3,287,260 | H4Ta6 | 10 | -86.143607 | -2.968385 |
2,783 | 3,287,777 | H6Zr4 | 10 | -58.465426 | -3.924657 |
2,784 | 3,287,777 | H6Zr4 | 10 | -58.453804 | -3.913036 |
2,785 | 3,295,305 | H4Ta8 | 12 | -108.407029 | -1.778411 |
2,786 | 3,295,305 | H4Ta8 | 12 | -108.401244 | -1.772627 |
2,787 | 3,295,306 | H4V2 | 6 | -31.796874 | -1.318505 |
2,788 | 3,295,306 | H4V2 | 6 | -31.692161 | -1.213792 |
2,789 | 3,292,838 | H5V6 | 11 | -73.09868 | -4.089887 |
2,790 | 3,292,838 | H5V6 | 11 | -72.91929 | -3.910496 |
2,791 | 3,296,289 | H4V12 | 16 | -120.469265 | -1.674231 |
2,792 | 3,296,289 | H4V12 | 16 | -120.268783 | -1.473749 |
2,793 | 3,296,289 | H4V12 | 16 | -120.126141 | -1.331107 |
2,794 | 3,292,531 | H4V5 | 9 | -56.948741 | 0.024627 |
2,795 | 3,292,531 | H4V5 | 9 | -56.846094 | 0.127274 |
2,796 | 3,292,531 | H4V5 | 9 | -56.729388 | 0.24398 |
2,797 | 3,289,679 | H3V4 | 7 | -47.511481 | -2.573538 |
2,798 | 3,289,679 | H3V4 | 7 | -47.43464 | -2.496697 |
2,799 | 3,289,679 | H3V4 | 7 | -47.361654 | -2.423712 |
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