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 |
|---|---|---|---|---|---|
700 | 3,296,008 | Cr8Zr4 | 12 | -111.312505 | -5.235603 |
701 | 3,296,008 | Cr8Zr4 | 12 | -111.438505 | -5.361603 |
702 | 3,296,428 | ScTh3 | 4 | -28.485832 | 1.119259 |
703 | 3,296,428 | ScTh3 | 4 | -28.485945 | 1.119146 |
704 | 3,287,217 | Bi8Th12 | 20 | -125.996661 | -2.099575 |
705 | 3,287,217 | Bi8Th12 | 20 | -125.996661 | -2.099575 |
706 | 3,298,142 | I8Zr2 | 10 | -38.110235 | -1.690822 |
707 | 3,298,142 | I8Zr2 | 10 | -38.099433 | -1.68002 |
708 | 3,286,114 | Os2V13 | 15 | -132.442214 | 3.287024 |
709 | 3,286,114 | Os2V13 | 15 | -131.838545 | 3.890693 |
710 | 3,286,114 | Os2V13 | 15 | -132.014321 | 3.714917 |
711 | 3,296,965 | Bi6Th2 | 8 | -40.676721 | -1.562114 |
712 | 3,296,965 | Bi6Th2 | 8 | -40.676721 | -1.562114 |
713 | 3,297,511 | Mo2V8 | 10 | -91.695538 | -1.467307 |
714 | 3,297,511 | Mo2V8 | 10 | -91.405723 | -1.177493 |
715 | 3,297,511 | Mo2V8 | 10 | -91.524572 | -1.296341 |
716 | 3,290,995 | Ag5Hg3 | 8 | -14.672375 | -2.80215 |
717 | 3,290,995 | Ag5Hg3 | 8 | -14.672856 | -2.80263 |
718 | 3,295,063 | Si2V4 | 6 | -48.942263 | -1.624601 |
719 | 3,295,063 | Si2V4 | 6 | -48.842555 | -1.524893 |
720 | 3,295,063 | Si2V4 | 6 | -48.871414 | -1.553752 |
721 | 3,296,352 | Hg2Th6 | 8 | -44.537724 | 1.750511 |
722 | 3,296,352 | Hg2Th6 | 8 | -44.538184 | 1.750051 |
723 | 3,291,683 | Ag8Pd3 | 11 | -34.02576 | 1.188277 |
724 | 3,291,683 | Ag8Pd3 | 11 | -33.984336 | 1.229701 |
725 | 3,290,748 | Sc3Th5 | 8 | -55.74281 | 2.324916 |
726 | 3,290,748 | Sc3Th5 | 8 | -55.742996 | 2.32473 |
727 | 3,287,631 | Si12Th8 | 20 | -133.001669 | 0.439397 |
728 | 3,287,631 | Si12Th8 | 20 | -133.001479 | 0.439587 |
729 | 3,286,310 | Au2V13 | 15 | -116.170327 | 5.215583 |
730 | 3,286,310 | Au2V13 | 15 | -115.745062 | 5.640849 |
731 | 3,286,310 | Au2V13 | 15 | -115.767891 | 5.618019 |
732 | 3,297,013 | C2V6 | 8 | -75.706501 | -6.314585 |
733 | 3,297,013 | C2V6 | 8 | -75.701505 | -6.309588 |
734 | 3,299,621 | V6W | 7 | -64.854626 | -0.204733 |
735 | 3,299,621 | V6W | 7 | -64.626954 | 0.022939 |
736 | 3,299,621 | V6W | 7 | -64.71624 | -0.066347 |
737 | 3,290,695 | Te10Th6 | 16 | -93.650705 | -8.301154 |
738 | 3,290,695 | Te10Th6 | 16 | -93.632511 | -8.28296 |
739 | 3,290,147 | Pd4V3 | 7 | -48.720406 | -0.06238 |
740 | 3,290,147 | Pd4V3 | 7 | -48.681385 | -0.023359 |
741 | 3,294,555 | V2W | 3 | -31.280902 | -1.957676 |
742 | 3,294,555 | V2W | 3 | -31.280988 | -1.957761 |
743 | 3,297,564 | Os2V8 | 10 | -96.255644 | -4.684739 |
744 | 3,297,564 | Os2V8 | 10 | -95.761984 | -4.191079 |
745 | 3,297,564 | Os2V8 | 10 | -96.04571 | -4.474804 |
746 | 3,295,197 | Ru2Th4 | 6 | -50.603743 | -1.544298 |
747 | 3,295,197 | Ru2Th4 | 6 | -50.604092 | -1.544646 |
748 | 3,287,340 | Ir12V8 | 20 | -183.998162 | -5.760426 |
749 | 3,287,340 | Ir12V8 | 20 | -183.6428 | -5.405063 |
750 | 3,287,340 | Ir12V8 | 20 | -183.9283 | -5.690563 |
751 | 3,287,166 | Sc6Th4 | 10 | -67.21621 | 2.797922 |
752 | 3,287,166 | Sc6Th4 | 10 | -67.216589 | 2.797543 |
753 | 3,291,787 | In3Pd8 | 11 | -49.861927 | 2.687252 |
754 | 3,291,787 | In3Pd8 | 11 | -49.840548 | 2.708632 |
755 | 3,289,673 | In3Se4 | 7 | -25.405526 | 2.069834 |
756 | 3,289,673 | In3Se4 | 7 | -25.401698 | 2.073662 |
757 | 3,296,367 | Cd6Th2 | 8 | -21.470416 | -1.239614 |
758 | 3,296,367 | Cd6Th2 | 8 | -21.451319 | -1.220518 |
759 | 3,287,080 | Ag6Se4 | 10 | -31.003045 | 2.193014 |
760 | 3,287,080 | Ag6Se4 | 10 | -30.982444 | 2.213615 |
761 | 3,298,386 | Tc2Th8 | 10 | -79.344987 | 1.678854 |
762 | 3,298,386 | Tc2Th8 | 10 | -79.345161 | 1.67868 |
763 | 3,294,198 | As6V6 | 12 | -88.237353 | -4.413076 |
764 | 3,294,198 | As6V6 | 12 | -88.155616 | -4.331339 |
765 | 3,295,959 | Os4V2 | 6 | -63.304742 | -3.806263 |
766 | 3,295,959 | Os4V2 | 6 | -63.204535 | -3.706056 |
767 | 3,295,959 | Os4V2 | 6 | -63.28818 | -3.789701 |
768 | 3,295,665 | Sb4Zr8 | 12 | -91.015071 | -2.853125 |
769 | 3,295,665 | Sb4Zr8 | 12 | -91.012526 | -2.850581 |
770 | 3,297,768 | I8In2 | 10 | -21.390518 | 2.851872 |
771 | 3,297,768 | I8In2 | 10 | -21.374707 | 2.867683 |
772 | 3,300,291 | HgIn8 | 9 | -22.082401 | -0.070606 |
773 | 3,300,291 | HgIn8 | 9 | -22.069487 | -0.057692 |
774 | 3,295,948 | Si4Th2 | 6 | -40.182144 | -0.82638 |
775 | 3,295,948 | Si4Th2 | 6 | -40.18206 | -0.826295 |
776 | 3,286,682 | Sn2Th3 | 5 | -31.419928 | -0.188768 |
777 | 3,286,682 | Sn2Th3 | 5 | -31.419979 | -0.18882 |
778 | 3,295,317 | Ga2Zr4 | 6 | -41.013921 | 0.901678 |
779 | 3,295,317 | Ga2Zr4 | 6 | -41.084845 | 0.830754 |
780 | 3,295,317 | Ga2Zr4 | 6 | -41.023172 | 0.892427 |
781 | 3,295,317 | Ga2Zr4 | 6 | -40.921813 | 0.993786 |
782 | 3,295,317 | Ga2Zr4 | 6 | -40.853518 | 1.062081 |
783 | 3,295,317 | Ga2Zr4 | 6 | -40.675685 | 1.239914 |
784 | 3,295,317 | Ga2Zr4 | 6 | -40.611085 | 1.304514 |
785 | 3,295,317 | Ga2Zr4 | 6 | -40.47942 | 1.436179 |
786 | 3,295,317 | Ga2Zr4 | 6 | -40.410603 | 1.504996 |
787 | 3,295,317 | Ga2Zr4 | 6 | -40.330352 | 1.585247 |
788 | 3,295,317 | Ga2Zr4 | 6 | -40.243935 | 1.671664 |
789 | 3,295,317 | Ga2Zr4 | 6 | -39.996842 | 1.918757 |
790 | 3,295,317 | Ga2Zr4 | 6 | -39.774184 | 2.141415 |
791 | 3,295,317 | Ga2Zr4 | 6 | -39.683874 | 2.231725 |
792 | 3,295,317 | Ga2Zr4 | 6 | -39.574565 | 2.341034 |
793 | 3,295,317 | Ga2Zr4 | 6 | -39.641676 | 2.273923 |
794 | 3,295,317 | Ga2Zr4 | 6 | -39.467005 | 2.448594 |
795 | 3,295,317 | Ga2Zr4 | 6 | -39.337474 | 2.578125 |
796 | 3,295,317 | Ga2Zr4 | 6 | -39.263838 | 2.65176 |
797 | 3,295,317 | Ga2Zr4 | 6 | -39.074285 | 2.841314 |
798 | 3,295,317 | Ga2Zr4 | 6 | -39.209557 | 2.706042 |
799 | 3,295,317 | Ga2Zr4 | 6 | -39.060002 | 2.855597 |
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