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 |
|---|---|---|---|---|---|
5,700 | 3,297,321 | Ni4Zn | 5 | -23.242582 | 0.792145 |
5,701 | 3,297,321 | Ni4Zn | 5 | -23.243321 | 0.791406 |
5,702 | 3,285,479 | Ni13Zn2 | 15 | -71.825789 | 4.665011 |
5,703 | 3,285,479 | Ni13Zn2 | 15 | -71.825697 | 4.665103 |
5,704 | 3,297,322 | NiZn4 | 5 | -11.38852 | -0.513646 |
5,705 | 3,297,322 | NiZn4 | 5 | -11.37058 | -0.495706 |
5,706 | 3,291,370 | Ni6Zn14 | 20 | -53.901723 | -1.628991 |
5,707 | 3,291,370 | Ni6Zn14 | 20 | -53.769097 | -1.496365 |
5,708 | 3,299,629 | HgTl6 | 7 | -14.061451 | -1.227739 |
5,709 | 3,299,629 | HgTl6 | 7 | -13.974 | -1.140288 |
5,710 | 3,297,153 | As2K6 | 8 | -17.62855 | 1.312068 |
5,711 | 3,297,153 | As2K6 | 8 | -17.627142 | 1.313476 |
5,712 | 3,286,439 | Cu17Pu2 | 19 | -98.455687 | -5.728197 |
5,713 | 3,286,439 | Cu17Pu2 | 19 | -98.234814 | -5.507324 |
5,714 | 3,286,439 | Cu17Pu2 | 19 | -97.969596 | -5.242106 |
5,715 | 3,286,439 | Cu17Pu2 | 19 | -97.693478 | -4.965988 |
5,716 | 3,286,439 | Cu17Pu2 | 19 | -97.110401 | -4.382912 |
5,717 | 3,286,439 | Cu17Pu2 | 19 | -96.856168 | -4.128678 |
5,718 | 3,286,439 | Cu17Pu2 | 19 | -93.763594 | -1.036104 |
5,719 | 3,287,303 | F6Sn4 | 10 | -46.252408 | 0.823596 |
5,720 | 3,287,303 | F6Sn4 | 10 | -46.095008 | 0.980995 |
5,721 | 3,287,303 | F6Sn4 | 10 | -45.973079 | 1.102925 |
5,722 | 3,287,303 | F6Sn4 | 10 | -45.885138 | 1.190866 |
5,723 | 3,291,323 | F14Sn6 | 20 | -93.815778 | 2.410732 |
5,724 | 3,291,323 | F14Sn6 | 20 | -93.398464 | 2.828046 |
5,725 | 3,291,323 | F14Sn6 | 20 | -93.105241 | 3.121269 |
5,726 | 3,291,323 | F14Sn6 | 20 | -92.414552 | 3.811958 |
5,727 | 3,297,027 | Sc6Zn2 | 8 | -40.522398 | 1.339489 |
5,728 | 3,297,027 | Sc6Zn2 | 8 | -40.51965 | 1.342237 |
5,729 | 3,298,475 | Sc4Zn16 | 20 | -48.669054 | -1.728911 |
5,730 | 3,298,475 | Sc4Zn16 | 20 | -48.640258 | -1.700115 |
5,731 | 3,297,956 | Sc8Zn2 | 10 | -53.569598 | 1.381151 |
5,732 | 3,297,956 | Sc8Zn2 | 10 | -53.56712 | 1.383628 |
5,733 | 3,288,989 | Li4Zn14 | 18 | -27.47849 | 0.022707 |
5,734 | 3,288,989 | Li4Zn14 | 18 | -27.423378 | 0.077819 |
5,735 | 3,299,662 | PrY7 | 8 | -49.823816 | -0.311356 |
5,736 | 3,299,662 | PrY7 | 8 | -49.820641 | -0.308181 |
5,737 | 3,293,988 | Sb2Sn2 | 4 | -16.013914 | 0.919343 |
5,738 | 3,293,988 | Sb2Sn2 | 4 | -16.012321 | 0.920936 |
5,739 | 3,295,796 | Pt2Th4 | 6 | -46.496642 | -2.54359 |
5,740 | 3,295,796 | Pt2Th4 | 6 | -46.497162 | -2.544109 |
5,741 | 3,292,150 | Pd4Pm5 | 9 | -50.83192 | -4.790795 |
5,742 | 3,292,150 | Pd4Pm5 | 9 | -50.815599 | -4.774475 |
5,743 | 3,298,361 | Pd16Pm4 | 20 | -111.436302 | -3.681718 |
5,744 | 3,298,361 | Pd16Pm4 | 20 | -111.402291 | -3.647706 |
5,745 | 3,290,976 | Pd6Pm10 | 16 | -87.468093 | -6.467357 |
5,746 | 3,290,976 | Pd6Pm10 | 16 | -87.455754 | -6.455018 |
5,747 | 3,292,714 | Ga5Ti6 | 11 | -65.996793 | 0.648368 |
5,748 | 3,292,714 | Ga5Ti6 | 11 | -65.994669 | 0.650493 |
5,749 | 3,286,936 | Ga3Ti2 | 5 | -26.563 | 0.050309 |
5,750 | 3,286,936 | Ga3Ti2 | 5 | -26.561603 | 0.051707 |
5,751 | 3,298,873 | GaTi5 | 6 | -43.519781 | 1.571997 |
5,752 | 3,298,873 | GaTi5 | 6 | -43.519118 | 1.57266 |
5,753 | 3,286,617 | Ga8Ti12 | 20 | -122.977788 | 3.715152 |
5,754 | 3,286,617 | Ga8Ti12 | 20 | -122.974577 | 3.718364 |
5,755 | 3,293,603 | Ga6Ti6 | 12 | -67.924304 | 2.01955 |
5,756 | 3,293,603 | Ga6Ti6 | 12 | -67.922024 | 2.02183 |
5,757 | 3,293,132 | Ga5Ti7 | 12 | -73.949714 | 1.054065 |
5,758 | 3,293,132 | Ga5Ti7 | 12 | -73.946251 | 1.057528 |
5,759 | 3,291,110 | Ga7Ti3 | 10 | -48.865646 | -0.698952 |
5,760 | 3,291,110 | Ga7Ti3 | 10 | -48.865735 | -0.699041 |
5,761 | 3,292,713 | Ga6Ti5 | 11 | -60.613097 | 0.972139 |
5,762 | 3,292,713 | Ga6Ti5 | 11 | -60.615233 | 0.970004 |
5,763 | 3,295,909 | Cu2Se4 | 6 | -21.902289 | 4.840262 |
5,764 | 3,288,137 | Cu6Se4 | 10 | -39.127296 | 2.59589 |
5,765 | 3,288,137 | Cu6Se4 | 10 | -38.938592 | 2.784594 |
5,766 | 3,291,596 | Ga8Ti3 | 11 | -48.432762 | 3.032624 |
5,767 | 3,291,596 | Ga8Ti3 | 11 | -48.428658 | 3.036727 |
5,768 | 3,295,899 | Ba2Pb4 | 6 | -21.348475 | -1.863545 |
5,769 | 3,295,899 | Ba2Pb4 | 6 | -21.347998 | -1.863068 |
5,770 | 3,286,369 | Ba2Pb13 | 15 | -51.853152 | -0.409164 |
5,771 | 3,286,369 | Ba2Pb13 | 15 | -51.826064 | -0.382076 |
5,772 | 3,298,505 | BaPb4 | 5 | -17.993229 | -1.148751 |
5,773 | 3,298,505 | BaPb4 | 5 | -17.986189 | -1.141712 |
5,774 | 3,289,063 | Ba4Pb14 | 18 | -64.902721 | -4.626822 |
5,775 | 3,289,063 | Ba4Pb14 | 18 | -64.875449 | -4.59955 |
5,776 | 3,294,444 | BaPb12 | 13 | -47.527786 | -2.275257 |
5,777 | 3,294,444 | BaPb12 | 13 | -47.504957 | -2.252428 |
5,778 | 3,297,962 | La8Zn2 | 10 | -42.634159 | 1.15838 |
5,779 | 3,297,962 | La8Zn2 | 10 | -42.628905 | 1.163634 |
5,780 | 3,289,819 | Se4Sn3 | 7 | -28.547369 | 2.960613 |
5,781 | 3,289,819 | Se4Sn3 | 7 | -28.544906 | 2.963076 |
5,782 | 3,297,077 | Cl6Sn2 | 8 | -25.305673 | 2.812223 |
5,783 | 3,297,077 | Cl6Sn2 | 8 | -25.229415 | 2.88848 |
5,784 | 3,292,960 | Mg6Tl5 | 11 | -21.105909 | -0.054858 |
5,785 | 3,292,960 | Mg6Tl5 | 11 | -21.089111 | -0.03806 |
5,786 | 3,294,902 | Cl2Sn | 3 | -10.59662 | 0.137762 |
5,787 | 3,294,902 | Cl2Sn | 3 | -10.581249 | 0.153133 |
5,788 | 3,288,637 | I10Pu4 | 14 | -87.4579 | -5.88793 |
5,789 | 3,288,637 | I10Pu4 | 14 | -87.103926 | -5.533956 |
5,790 | 3,294,777 | F6Ga3 | 9 | -38.413218 | 2.217863 |
5,791 | 3,294,777 | F6Ga3 | 9 | -38.251797 | 2.379284 |
5,792 | 3,294,777 | F6Ga3 | 9 | -38.151525 | 2.479556 |
5,793 | 3,294,777 | F6Ga3 | 9 | -37.810136 | 2.820945 |
5,794 | 3,294,777 | F6Ga3 | 9 | -37.71362 | 2.917461 |
5,795 | 3,294,777 | F6Ga3 | 9 | -37.514633 | 3.116448 |
5,796 | 3,294,777 | F6Ga3 | 9 | -37.132787 | 3.498293 |
5,797 | 3,296,993 | B6Li2 | 8 | -42.466238 | 4.140426 |
5,798 | 3,296,993 | B6Li2 | 8 | -42.463384 | 4.14328 |
5,799 | 3,297,014 | Cr6N2 | 8 | -74.728531 | -3.392343 |
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