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 |
|---|---|---|---|---|---|
11,700 | 3,286,454 | Ac2Ag17 | 19 | -58.709602 | -10.286845 |
11,701 | 3,296,104 | Cd6Hg2 | 8 | -5.765182 | -0.74124 |
11,702 | 3,296,104 | Cd6Hg2 | 8 | -5.735617 | -0.711675 |
11,703 | 3,291,074 | Cd6Hg14 | 20 | -8.895841 | -2.870414 |
11,704 | 3,291,074 | Cd6Hg14 | 20 | -8.895841 | -2.870414 |
11,705 | 3,293,575 | Cd2Hg2 | 4 | -2.136624 | -0.3507 |
11,706 | 3,293,575 | Cd2Hg2 | 4 | -2.133797 | -0.347874 |
11,707 | 3,298,617 | Cd10Hg2 | 12 | -9.605335 | -1.343374 |
11,708 | 3,298,617 | Cd10Hg2 | 12 | -9.555146 | -1.293185 |
11,709 | 3,291,644 | Cd8Hg3 | 11 | -7.27528 | -0.548872 |
11,710 | 3,291,644 | Cd8Hg3 | 11 | -7.147694 | -0.421286 |
11,711 | 3,297,243 | Cd2Hg8 | 10 | -4.001764 | -1.715098 |
11,712 | 3,297,243 | Cd2Hg8 | 10 | -4.008192 | -1.721526 |
11,713 | 3,286,489 | Ga2Zn17 | 19 | -26.34007 | 2.317385 |
11,714 | 3,286,489 | Ga2Zn17 | 19 | -26.325333 | 2.332122 |
11,715 | 3,286,014 | Sm13Tl2 | 15 | -67.063592 | -2.071371 |
11,716 | 3,286,014 | Sm13Tl2 | 15 | -67.059592 | -2.067371 |
11,717 | 3,300,272 | Hg8Mg | 9 | -4.046922 | -1.641625 |
11,718 | 3,300,272 | Hg8Mg | 9 | -4.060303 | -1.655006 |
11,719 | 3,295,996 | Mn8Sc4 | 12 | -100.391174 | -5.599366 |
11,720 | 3,295,996 | Mn8Sc4 | 12 | -100.239188 | -5.447379 |
11,721 | 3,295,996 | Mn8Sc4 | 12 | -100.275283 | -5.483474 |
11,722 | 3,292,673 | Hg4Mg5 | 9 | -10.384464 | -1.362436 |
11,723 | 3,292,673 | Hg4Mg5 | 9 | -10.371275 | -1.349248 |
11,724 | 3,297,483 | In2Pd8 | 10 | -50.276827 | -0.46869 |
11,725 | 3,297,483 | In2Pd8 | 10 | -50.257617 | -0.449479 |
11,726 | 3,299,129 | Mn2Pd10 | 12 | -69.700417 | 2.860671 |
11,727 | 3,299,129 | Mn2Pd10 | 12 | -69.423783 | 3.137305 |
11,728 | 3,299,129 | Mn2Pd10 | 12 | -69.359191 | 3.201897 |
11,729 | 3,295,089 | Mn2Pd4 | 6 | -40.467637 | -1.151089 |
11,730 | 3,295,089 | Mn2Pd4 | 6 | -40.407494 | -1.090946 |
11,731 | 3,295,089 | Mn2Pd4 | 6 | -40.249403 | -0.932855 |
11,732 | 3,295,089 | Mn2Pd4 | 6 | -39.66378 | -0.347232 |
11,733 | 3,295,089 | Mn2Pd4 | 6 | -38.293563 | 1.022985 |
11,734 | 3,285,963 | Na2Pb13 | 15 | -51.541004 | -2.055618 |
11,735 | 3,285,963 | Na2Pb13 | 15 | -51.556196 | -2.070811 |
11,736 | 3,291,784 | Pd8Sb3 | 11 | -55.120903 | 2.349287 |
11,737 | 3,291,784 | Pd8Sb3 | 11 | -55.099885 | 2.370304 |
11,738 | 3,289,702 | Pd6Sb8 | 14 | -67.689129 | 0.606441 |
11,739 | 3,289,702 | Pd6Sb8 | 14 | -67.661786 | 0.633784 |
11,740 | 3,290,846 | Pd10Sb6 | 16 | -82.576106 | -0.880268 |
11,741 | 3,290,846 | Pd10Sb6 | 16 | -82.542865 | -0.847026 |
11,742 | 3,291,251 | Pd7Sb3 | 10 | -52.523125 | -0.593693 |
11,743 | 3,291,251 | Pd7Sb3 | 10 | -52.510833 | -0.581401 |
11,744 | 3,288,149 | Pd4Sb6 | 10 | -48.679116 | -0.227817 |
11,745 | 3,288,149 | Pd4Sb6 | 10 | -48.673149 | -0.22185 |
11,746 | 3,288,586 | Pd10Sb4 | 14 | -73.60496 | -0.671878 |
11,747 | 3,288,586 | Pd10Sb4 | 14 | -73.581444 | -0.648363 |
11,748 | 3,297,111 | Fe9Nb3 | 12 | -107.17662 | -6.929883 |
11,749 | 3,297,111 | Fe9Nb3 | 12 | -106.978903 | -6.732166 |
11,750 | 3,297,111 | Fe9Nb3 | 12 | -107.016475 | -6.769738 |
11,751 | 3,298,277 | Fe2Nb8 | 10 | -95.705916 | 0.202285 |
11,752 | 3,298,277 | Fe2Nb8 | 10 | -95.70582 | 0.202381 |
11,753 | 3,296,076 | Hg6Mg2 | 8 | -5.551101 | -1.575078 |
11,754 | 3,296,076 | Hg6Mg2 | 8 | -5.553604 | -1.577582 |
11,755 | 3,292,423 | I5In4 | 9 | -22.610564 | 0.078795 |
11,756 | 3,292,423 | I5In4 | 9 | -22.610892 | 0.078468 |
11,757 | 3,296,322 | I6In2 | 8 | -17.4958 | 2.056513 |
11,758 | 3,296,322 | I6In2 | 8 | -17.487076 | 2.065238 |
11,759 | 3,292,989 | I5In6 | 11 | -27.617149 | 0.554295 |
11,760 | 3,292,989 | I5In6 | 11 | -27.608256 | 0.563188 |
11,761 | 3,292,990 | I6In5 | 11 | -27.793685 | -0.018246 |
11,762 | 3,292,990 | I6In5 | 11 | -27.787233 | -0.011793 |
11,763 | 3,287,826 | I6In4 | 10 | -24.389122 | 0.645275 |
11,764 | 3,287,826 | I6In4 | 10 | -24.385088 | 0.64931 |
11,765 | 3,297,754 | AuBa4 | 5 | -12.515761 | 1.333171 |
11,766 | 3,297,754 | AuBa4 | 5 | -12.510999 | 1.337933 |
11,767 | 3,294,952 | Au4Ba8 | 12 | -34.546405 | -0.274295 |
11,768 | 3,294,952 | Au4Ba8 | 12 | -34.514059 | -0.241949 |
11,769 | 3,298,519 | Mg4Zr | 5 | -14.904759 | 0.875354 |
11,770 | 3,298,519 | Mg4Zr | 5 | -14.888157 | 0.891956 |
11,771 | 3,288,894 | Pa5Zr2 | 7 | -63.4493 | 6.726886 |
11,772 | 3,288,894 | Pa5Zr2 | 7 | -63.449397 | 6.726789 |
11,773 | 3,298,796 | AlPa5 | 6 | -51.265953 | 5.388486 |
11,774 | 3,298,796 | AlPa5 | 6 | -51.266014 | 5.388425 |
11,775 | 3,299,372 | Al5Pa | 6 | -28.693395 | 2.496822 |
11,776 | 3,299,372 | Al5Pa | 6 | -28.693321 | 2.496896 |
11,777 | 3,287,902 | Ce4N6 | 10 | -81.834684 | -0.058682 |
11,778 | 3,287,902 | Ce4N6 | 10 | -81.798862 | -0.022859 |
11,779 | 3,290,313 | Ce6N8 | 14 | -120.262991 | -6.732574 |
11,780 | 3,290,313 | Ce6N8 | 14 | -120.201656 | -6.671239 |
11,781 | 3,287,297 | Ge4Li6 | 10 | -32.750181 | 1.480388 |
11,782 | 3,287,297 | Ge4Li6 | 10 | -32.750057 | 1.480511 |
11,783 | 3,300,021 | HoPm7 | 8 | -37.750612 | 0.12939 |
11,784 | 3,300,021 | HoPm7 | 8 | -37.745954 | 0.134048 |
11,785 | 3,289,640 | Ho3Pm4 | 7 | -31.821459 | 0.633013 |
11,786 | 3,289,640 | Ho3Pm4 | 7 | -31.817109 | 0.637363 |
11,787 | 3,297,707 | Dy8Ho2 | 10 | -45.320634 | -0.53071 |
11,788 | 3,297,707 | Dy8Ho2 | 10 | -45.31811 | -0.528186 |
11,789 | 3,293,569 | Dy2Ho2 | 4 | -18.295178 | -0.421701 |
11,790 | 3,293,569 | Dy2Ho2 | 4 | -18.293914 | -0.420436 |
11,791 | 3,286,929 | Dy4Ho6 | 10 | -44.404226 | 0.244057 |
11,792 | 3,286,929 | Dy4Ho6 | 10 | -44.400812 | 0.247472 |
11,793 | 3,295,760 | FeTi2 | 3 | -24.199363 | 0.309527 |
11,794 | 3,295,760 | FeTi2 | 3 | -24.163262 | 0.345628 |
11,795 | 3,295,760 | FeTi2 | 3 | -24.129869 | 0.379022 |
11,796 | 3,295,760 | FeTi2 | 3 | -24.105271 | 0.403619 |
11,797 | 3,290,604 | Nb5Ti3 | 8 | -73.25132 | 2.027587 |
11,798 | 3,290,604 | Nb5Ti3 | 8 | -73.249674 | 2.029234 |
11,799 | 3,296,371 | B9Ce3 | 12 | -80.183106 | 2.957194 |
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