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 |
|---|---|---|---|---|---|
1,700 | 3,298,021 | Mo2Ta8 | 10 | -113.60262 | -0.214141 |
1,701 | 3,298,021 | Mo2Ta8 | 10 | -113.59196 | -0.203481 |
1,702 | 3,295,744 | Fe4Ni2 | 6 | -45.352863 | -2.817701 |
1,703 | 3,295,744 | Fe4Ni2 | 6 | -45.268558 | -2.733396 |
1,704 | 3,295,744 | Fe4Ni2 | 6 | -45.026068 | -2.490907 |
1,705 | 3,295,744 | Fe4Ni2 | 6 | -44.833497 | -2.298336 |
1,706 | 3,295,744 | Fe4Ni2 | 6 | -44.735813 | -2.200651 |
1,707 | 3,286,288 | Ni13Ta2 | 15 | -93.388038 | 3.960855 |
1,708 | 3,286,288 | Ni13Ta2 | 15 | -93.388696 | 3.960197 |
1,709 | 3,297,107 | Cr9Ta3 | 12 | -121.826833 | -7.043218 |
1,710 | 3,297,107 | Cr9Ta3 | 12 | -121.333311 | -6.549696 |
1,711 | 3,297,107 | Cr9Ta3 | 12 | -121.675017 | -6.891402 |
1,712 | 3,292,407 | Fe4Pd5 | 9 | -60.193657 | -1.32325 |
1,713 | 3,292,407 | Fe4Pd5 | 9 | -60.006468 | -1.136061 |
1,714 | 3,292,407 | Fe4Pd5 | 9 | -59.463012 | -0.592605 |
1,715 | 3,292,407 | Fe4Pd5 | 9 | -59.374426 | -0.504019 |
1,716 | 3,294,216 | Ta2V2 | 4 | -40.848338 | 0.26839 |
1,717 | 3,294,216 | Ta2V2 | 4 | -40.78423 | 0.332499 |
1,718 | 3,294,216 | Ta2V2 | 4 | -40.820655 | 0.296074 |
1,719 | 3,290,275 | Ga3Ta4 | 7 | -57.156264 | -0.353398 |
1,720 | 3,290,275 | Ga3Ta4 | 7 | -57.15478 | -0.351914 |
1,721 | 3,298,938 | Mo5Ta | 6 | -66.556955 | -5.893012 |
1,722 | 3,298,938 | Mo5Ta | 6 | -66.55549 | -5.891547 |
1,723 | 3,294,567 | FePd2 | 3 | -18.3566 | 0.51657 |
1,724 | 3,294,567 | FePd2 | 3 | -18.445789 | 0.42738 |
1,725 | 3,294,567 | FePd2 | 3 | -18.364587 | 0.508582 |
1,726 | 3,294,567 | FePd2 | 3 | -17.783529 | 1.089641 |
1,727 | 3,294,567 | FePd2 | 3 | -17.635703 | 1.237466 |
1,728 | 3,294,567 | FePd2 | 3 | -17.442993 | 1.430177 |
1,729 | 3,294,567 | FePd2 | 3 | -12.183421 | 6.689748 |
1,730 | 3,294,567 | FePd2 | 3 | -9.777686 | 9.095483 |
1,731 | 3,286,002 | Nb13Ta2 | 15 | -142.570639 | 11.410701 |
1,732 | 3,286,002 | Nb13Ta2 | 15 | -142.571846 | 11.409495 |
1,733 | 3,291,235 | Pd7Ta3 | 10 | -75.402662 | -1.437273 |
1,734 | 3,291,235 | Pd7Ta3 | 10 | -75.388502 | -1.423112 |
1,735 | 3,293,982 | Fe6Re6 | 12 | -125.299969 | -9.797254 |
1,736 | 3,293,982 | Fe6Re6 | 12 | -125.175075 | -9.672359 |
1,737 | 3,293,982 | Fe6Re6 | 12 | -125.255957 | -9.753242 |
1,738 | 3,289,288 | Nb3Ta13 | 16 | -184.212416 | -1.643513 |
1,739 | 3,289,288 | Nb3Ta13 | 16 | -184.210604 | -1.6417 |
1,740 | 3,296,832 | B2Fe6 | 8 | -65.82497 | -5.095159 |
1,741 | 3,296,832 | B2Fe6 | 8 | -65.735039 | -5.005228 |
1,742 | 3,296,832 | B2Fe6 | 8 | -65.531466 | -4.801656 |
1,743 | 3,296,832 | B2Fe6 | 8 | -65.217761 | -4.48795 |
1,744 | 3,286,995 | Nb6Ta4 | 10 | -106.432256 | 0.718201 |
1,745 | 3,286,995 | Nb6Ta4 | 10 | -106.431984 | 0.718473 |
1,746 | 3,289,699 | Nb4Ta3 | 7 | -74.167281 | 1.175257 |
1,747 | 3,289,699 | Nb4Ta3 | 7 | -74.16752 | 1.175018 |
1,748 | 3,298,244 | Ta8Tc2 | 10 | -110.389853 | 2.952475 |
1,749 | 3,298,244 | Ta8Tc2 | 10 | -110.387776 | 2.954552 |
1,750 | 3,296,180 | Nb6Ta2 | 8 | -81.31479 | 2.382272 |
1,751 | 3,296,180 | Nb6Ta2 | 8 | -81.314761 | 2.382301 |
1,752 | 3,300,221 | TaW8 | 9 | -115.842439 | -10.836594 |
1,753 | 3,300,221 | TaW8 | 9 | -115.841521 | -10.835677 |
1,754 | 3,287,969 | Fe2Rh3 | 5 | -38.969564 | -0.223584 |
1,755 | 3,287,969 | Fe2Rh3 | 5 | -38.655635 | 0.090345 |
1,756 | 3,287,969 | Fe2Rh3 | 5 | -38.782308 | -0.036329 |
1,757 | 3,296,979 | I6Sn2 | 8 | -19.707307 | 2.533421 |
1,758 | 3,296,979 | I6Sn2 | 8 | -19.697878 | 2.54285 |
1,759 | 3,290,056 | B3Fe4 | 7 | -54.694139 | -2.557703 |
1,760 | 3,290,056 | B3Fe4 | 7 | -54.545132 | -2.408695 |
1,761 | 3,295,735 | Fe4Ge2 | 6 | -43.440358 | -2.159009 |
1,762 | 3,295,735 | Fe4Ge2 | 6 | -43.440358 | -2.159009 |
1,763 | 3,285,441 | Au2Pt13 | 15 | -81.681234 | 10.728796 |
1,764 | 3,285,441 | Au2Pt13 | 15 | -81.615027 | 10.795003 |
1,765 | 3,296,829 | Rh2Sn6 | 8 | -40.368035 | -0.414759 |
1,766 | 3,296,829 | Rh2Sn6 | 8 | -40.367966 | -0.41469 |
1,767 | 3,285,454 | Cd13Sn2 | 15 | -19.561822 | -0.867763 |
1,768 | 3,285,454 | Cd13Sn2 | 15 | -19.47956 | -0.785501 |
1,769 | 3,292,599 | Se4Sn5 | 9 | -35.923412 | 3.75507 |
1,770 | 3,292,599 | Se4Sn5 | 9 | -35.918981 | 3.759501 |
1,771 | 3,293,983 | Fe6Tc6 | 12 | -112.435237 | -7.099062 |
1,772 | 3,293,983 | Fe6Tc6 | 12 | -112.295484 | -6.959309 |
1,773 | 3,293,983 | Fe6Tc6 | 12 | -112.265697 | -6.929522 |
1,774 | 3,289,942 | Pb3Sn4 | 7 | -26.800493 | 0.193525 |
1,775 | 3,289,942 | Pb3Sn4 | 7 | -26.797373 | 0.196645 |
1,776 | 3,299,226 | Rh2Sn10 | 12 | -56.260818 | 0.033456 |
1,777 | 3,299,226 | Rh2Sn10 | 12 | -56.261256 | 0.033018 |
1,778 | 3,292,305 | S5Sn4 | 9 | -39.838484 | 3.803273 |
1,779 | 3,292,305 | S5Sn4 | 9 | -39.836729 | 3.805028 |
1,780 | 3,287,425 | Pb4Sn6 | 10 | -37.855818 | 0.859705 |
1,781 | 3,287,425 | Pb4Sn6 | 10 | -37.739356 | 0.976167 |
1,782 | 3,287,425 | Pb4Sn6 | 10 | -37.611614 | 1.103909 |
1,783 | 3,287,425 | Pb4Sn6 | 10 | -37.577574 | 1.137949 |
1,784 | 3,290,825 | Pb3Sn5 | 8 | -30.799273 | 0.279994 |
1,785 | 3,290,825 | Pb3Sn5 | 8 | -30.717883 | 0.361384 |
1,786 | 3,290,825 | Pb3Sn5 | 8 | -30.762764 | 0.316503 |
1,787 | 3,292,290 | Pt5Rh4 | 9 | -59.765684 | 4.131636 |
1,788 | 3,292,290 | Pt5Rh4 | 9 | -59.765415 | 4.131906 |
1,789 | 3,291,115 | Pt7Sn3 | 10 | -57.951374 | 0.523643 |
1,790 | 3,291,115 | Pt7Sn3 | 10 | -57.951198 | 0.523819 |
1,791 | 3,291,315 | Br14Sn6 | 20 | -59.56965 | 4.858078 |
1,792 | 3,291,315 | Br14Sn6 | 20 | -59.510595 | 4.917133 |
1,793 | 3,295,675 | Rh4Sn2 | 6 | -37.415234 | 1.638822 |
1,794 | 3,295,675 | Rh4Sn2 | 6 | -37.405658 | 1.648398 |
1,795 | 3,285,947 | Bi13Ir2 | 15 | -66.349641 | 3.019564 |
1,796 | 3,285,947 | Bi13Ir2 | 15 | -66.342708 | 3.026497 |
1,797 | 3,286,086 | Bi13Rh2 | 15 | -64.533612 | 2.346638 |
1,798 | 3,286,086 | Bi13Rh2 | 15 | -64.532229 | 2.348021 |
1,799 | 3,288,598 | Bi4Pd10 | 14 | -70.817592 | 0.417196 |
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