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 |
|---|---|---|---|---|---|
3,600 | 3,296,916 | Mn9Zr3 | 12 | -109.27065 | -5.591142 |
3,601 | 3,296,916 | Mn9Zr3 | 12 | -109.220021 | -5.540513 |
3,602 | 3,295,797 | F6Fe3 | 9 | -50.050293 | 4.05968 |
3,603 | 3,295,797 | F6Fe3 | 9 | -49.958047 | 4.151926 |
3,604 | 3,295,797 | F6Fe3 | 9 | -49.816002 | 4.293971 |
3,605 | 3,297,020 | F6Zr2 | 8 | -53.399181 | -5.005068 |
3,606 | 3,297,020 | F6Zr2 | 8 | -53.68451 | -5.290397 |
3,607 | 3,297,020 | F6Zr2 | 8 | -53.601259 | -5.207146 |
3,608 | 3,297,020 | F6Zr2 | 8 | -53.510973 | -5.11686 |
3,609 | 3,297,020 | F6Zr2 | 8 | -52.845581 | -4.451468 |
3,610 | 3,297,020 | F6Zr2 | 8 | -53.090428 | -4.696315 |
3,611 | 3,297,020 | F6Zr2 | 8 | -43.000256 | 5.393857 |
3,612 | 3,297,020 | F6Zr2 | 8 | -30.479363 | 17.91475 |
3,613 | 3,297,807 | Na8O2 | 10 | -27.006385 | 1.477847 |
3,614 | 3,297,807 | Na8O2 | 10 | -27.00572 | 1.478512 |
3,615 | 3,287,839 | O12Y8 | 20 | -179.409365 | -37.044452 |
3,616 | 3,287,839 | O12Y8 | 20 | -179.289525 | -36.924613 |
3,617 | 3,292,594 | F4Na5 | 9 | -34.359618 | -5.563858 |
3,618 | 3,292,594 | F4Na5 | 9 | -34.261686 | -5.465926 |
3,619 | 3,292,594 | F4Na5 | 9 | -33.991355 | -5.195595 |
3,620 | 3,292,405 | Pd5V4 | 9 | -64.097529 | -1.067079 |
3,621 | 3,292,405 | Pd5V4 | 9 | -64.04956 | -1.019111 |
3,622 | 3,292,479 | Ag4Pd5 | 9 | -37.621866 | -0.6222 |
3,623 | 3,292,479 | Ag4Pd5 | 9 | -37.59143 | -0.591763 |
3,624 | 3,291,788 | Pd8V3 | 11 | -65.844051 | 4.977001 |
3,625 | 3,291,788 | Pd8V3 | 11 | -65.810746 | 5.010306 |
3,626 | 3,293,295 | Pd7V5 | 12 | -84.494322 | -1.550693 |
3,627 | 3,293,295 | Pd7V5 | 12 | -84.303382 | -1.359753 |
3,628 | 3,293,295 | Pd7V5 | 12 | -84.139525 | -1.195896 |
3,629 | 3,297,484 | Pd8V2 | 10 | -59.978639 | 2.010748 |
3,630 | 3,297,484 | Pd8V2 | 10 | -59.949467 | 2.039919 |
3,631 | 3,294,212 | O2Y2 | 4 | -32.913443 | -4.919726 |
3,632 | 3,294,212 | O2Y2 | 4 | -32.897129 | -4.903412 |
3,633 | 3,292,924 | Li6Zn5 | 11 | -19.335612 | 1.153762 |
3,634 | 3,292,924 | Li6Zn5 | 11 | -19.247073 | 1.242301 |
3,635 | 3,287,327 | Li2Zn3 | 5 | -8.476529 | 0.083465 |
3,636 | 3,287,327 | Li2Zn3 | 5 | -8.452994 | 0.106999 |
3,637 | 3,289,255 | Li3Zn13 | 16 | -23.676886 | 0.19314 |
3,638 | 3,289,255 | Li3Zn13 | 16 | -23.630327 | 0.239698 |
3,639 | 3,290,564 | Li6Zn10 | 16 | -26.539968 | 0.437662 |
3,640 | 3,290,564 | Li6Zn10 | 16 | -26.470676 | 0.506954 |
3,641 | 3,291,382 | Li14Zn6 | 20 | -35.745221 | 4.709961 |
3,642 | 3,291,382 | Li14Zn6 | 20 | -35.555581 | 4.899601 |
3,643 | 3,297,362 | Li4Zn | 5 | -9.2826 | 1.34913 |
3,644 | 3,297,362 | Li4Zn | 5 | -9.230182 | 1.401547 |
3,645 | 3,290,376 | Ca5Na3 | 8 | -13.606151 | 4.838756 |
3,646 | 3,290,376 | Ca5Na3 | 8 | -13.587988 | 4.85692 |
3,647 | 3,287,894 | N4Zn6 | 10 | -39.510849 | 4.809405 |
3,648 | 3,287,894 | N4Zn6 | 10 | -39.478587 | 4.841667 |
3,649 | 3,289,526 | Li4Zn3 | 7 | -12.501981 | 0.725051 |
3,650 | 3,289,526 | Li4Zn3 | 7 | -12.456995 | 0.770038 |
3,651 | 3,296,747 | Li6Si2 | 8 | -23.022877 | 2.969236 |
3,652 | 3,296,747 | Li6Si2 | 8 | -22.950209 | 3.041904 |
3,653 | 3,298,990 | Li10Si2 | 12 | -31.753077 | 3.573114 |
3,654 | 3,298,990 | Li10Si2 | 12 | -31.62677 | 3.699421 |
3,655 | 3,290,628 | Hf5In3 | 8 | -58.93013 | -0.017389 |
3,656 | 3,290,628 | Hf5In3 | 8 | -58.930227 | -0.017486 |
3,657 | 3,294,960 | Ca4Na2 | 6 | -10.523534 | 3.567932 |
3,658 | 3,294,960 | Ca4Na2 | 6 | -10.511678 | 3.579788 |
3,659 | 3,298,550 | CaNa4 | 5 | -7.095898 | 2.240997 |
3,660 | 3,298,550 | CaNa4 | 5 | -7.057313 | 2.279583 |
3,661 | 3,290,981 | Al6Hf10 | 16 | -126.648408 | -0.445016 |
3,662 | 3,290,981 | Al6Hf10 | 16 | -126.646206 | -0.442814 |
3,663 | 3,295,435 | Na4Si2 | 6 | -15.816815 | 2.818785 |
3,664 | 3,295,435 | Na4Si2 | 6 | -15.760468 | 2.875132 |
3,665 | 3,286,851 | Al8Hf12 | 20 | -150.446134 | 4.307825 |
3,666 | 3,286,851 | Al8Hf12 | 20 | -150.444129 | 4.30983 |
3,667 | 3,290,857 | Al10Hf6 | 16 | -103.340982 | -1.13984 |
3,668 | 3,290,857 | Al10Hf6 | 16 | -103.341016 | -1.139874 |
3,669 | 3,298,217 | Fe2Zr8 | 10 | -84.631355 | 1.588387 |
3,670 | 3,298,217 | Fe2Zr8 | 10 | -84.625523 | 1.594219 |
3,671 | 3,287,389 | Al3Hf2 | 5 | -32.573359 | 0.114568 |
3,672 | 3,287,389 | Al3Hf2 | 5 | -32.573135 | 0.114792 |
3,673 | 3,289,604 | Al3Hf4 | 7 | -51.85889 | 1.104883 |
3,674 | 3,289,604 | Al3Hf4 | 7 | -51.858206 | 1.105567 |
3,675 | 3,287,337 | Al6Li4 | 10 | -31.219165 | 2.939076 |
3,676 | 3,287,337 | Al6Li4 | 10 | -31.205431 | 2.952809 |
3,677 | 3,293,003 | Hf5In6 | 11 | -65.053259 | 2.082609 |
3,678 | 3,293,003 | Hf5In6 | 11 | -65.053314 | 2.082554 |
3,679 | 3,289,269 | Al3Li13 | 16 | -37.14801 | 5.599826 |
3,680 | 3,289,269 | Al3Li13 | 16 | -36.977454 | 5.770382 |
3,681 | 3,297,757 | Al4Li | 5 | -17.144009 | 1.738952 |
3,682 | 3,297,757 | Al4Li | 5 | -17.142442 | 1.740519 |
3,683 | 3,292,429 | Hf4In5 | 9 | -52.738656 | 1.518247 |
3,684 | 3,292,429 | Hf4In5 | 9 | -52.731882 | 1.525021 |
3,685 | 3,285,938 | Al2Li13 | 15 | -33.103545 | 5.506931 |
3,686 | 3,285,938 | Al2Li13 | 15 | -32.903917 | 5.706559 |
3,687 | 3,292,285 | Hg5O4 | 9 | -22.318229 | 8.4891 |
3,688 | 3,292,285 | Hg5O4 | 9 | -22.264072 | 8.543257 |
3,689 | 3,296,444 | Ca6Hg2 | 8 | -15.059815 | 1.260844 |
3,690 | 3,296,444 | Ca6Hg2 | 8 | -15.060191 | 1.260468 |
3,691 | 3,286,370 | Ca2Hg13 | 15 | -9.057895 | -2.588371 |
3,692 | 3,286,370 | Ca2Hg13 | 15 | -9.086595 | -2.617071 |
3,693 | 3,287,603 | Ca2Hg3 | 5 | -7.047277 | -1.412324 |
3,694 | 3,287,603 | Ca2Hg3 | 5 | -7.050385 | -1.415432 |
3,695 | 3,298,970 | CaHg5 | 6 | -4.957868 | -1.848291 |
3,696 | 3,298,970 | CaHg5 | 6 | -4.964765 | -1.855189 |
3,697 | 3,298,423 | Al2Nb8 | 10 | -86.394757 | 2.204852 |
3,698 | 3,298,423 | Al2Nb8 | 10 | -86.392836 | 2.206774 |
3,699 | 3,298,874 | Nb5Ti | 6 | -58.203143 | 0.35853 |
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