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 |
|---|---|---|---|---|---|
8,600 | 3,286,578 | Co17Fe2 | 19 | -133.444965 | -3.439927 |
8,601 | 3,286,578 | Co17Fe2 | 19 | -133.443543 | -3.438505 |
8,602 | 3,297,113 | Hf3Mo9 | 12 | -126.871016 | -8.370206 |
8,603 | 3,297,113 | Hf3Mo9 | 12 | -126.866714 | -8.365904 |
8,604 | 3,289,703 | Pb8Rh6 | 14 | -70.845132 | 3.888254 |
8,605 | 3,289,703 | Pb8Rh6 | 14 | -70.799245 | 3.934142 |
8,606 | 3,288,150 | Pb6Rh4 | 10 | -52.077051 | 0.112545 |
8,607 | 3,288,150 | Pb6Rh4 | 10 | -52.078521 | 0.111074 |
8,608 | 3,294,234 | AlAu | 2 | -7.518986 | -0.094503 |
8,609 | 3,294,234 | AlAu | 2 | -7.518811 | -0.094328 |
8,610 | 3,297,381 | Al2Au8 | 10 | -35.453255 | -0.881553 |
8,611 | 3,297,381 | Al2Au8 | 10 | -35.452602 | -0.8809 |
8,612 | 3,298,922 | Al2Au10 | 12 | -41.961339 | -0.815392 |
8,613 | 3,298,922 | Al2Au10 | 12 | -41.958763 | -0.812816 |
8,614 | 3,291,724 | Al3Au8 | 11 | -38.524906 | 0.184156 |
8,615 | 3,291,724 | Al3Au8 | 11 | -38.419544 | 0.289518 |
8,616 | 3,287,648 | Al8Au12 | 20 | -72.781336 | -0.236981 |
8,617 | 3,287,648 | Al8Au12 | 20 | -72.78132 | -0.236965 |
8,618 | 3,291,388 | Al6Au14 | 20 | -73.629753 | -2.785873 |
8,619 | 3,291,388 | Al6Au14 | 20 | -73.62609 | -2.78221 |
8,620 | 3,288,488 | Al4Au10 | 14 | -51.380885 | -1.960217 |
8,621 | 3,288,488 | Al4Au10 | 14 | -51.368805 | -1.948137 |
8,622 | 3,300,239 | BiTl8 | 9 | -22.828896 | -1.871751 |
8,623 | 3,300,239 | BiTl8 | 9 | -22.779565 | -1.822419 |
8,624 | 3,294,509 | Ag4Pd2 | 6 | -22.022642 | -1.645245 |
8,625 | 3,294,509 | Ag4Pd2 | 6 | -21.993233 | -1.615837 |
8,626 | 3,300,117 | Ag8Pd | 9 | -27.784639 | -3.652115 |
8,627 | 3,300,117 | Ag8Pd | 9 | -28.178233 | -4.04571 |
8,628 | 3,300,117 | Ag8Pd | 9 | -27.826101 | -3.693578 |
8,629 | 3,300,117 | Ag8Pd | 9 | -27.259083 | -3.12656 |
8,630 | 3,300,117 | Ag8Pd | 9 | -21.029162 | 3.103361 |
8,631 | 3,300,117 | Ag8Pd | 9 | -19.413821 | 4.718703 |
8,632 | 3,300,117 | Ag8Pd | 9 | -12.119989 | 12.012534 |
8,633 | 3,300,117 | Ag8Pd | 9 | -9.601958 | 14.530566 |
8,634 | 3,288,396 | Ag10Pd4 | 14 | -49.700418 | -4.297683 |
8,635 | 3,288,396 | Ag10Pd4 | 14 | -49.650524 | -4.247789 |
8,636 | 3,292,893 | Ag6Pd5 | 11 | -42.645126 | -0.997518 |
8,637 | 3,292,893 | Ag6Pd5 | 11 | -42.598717 | -0.951108 |
8,638 | 3,291,770 | Bi3Tl8 | 11 | -29.673175 | -0.802419 |
8,639 | 3,291,770 | Bi3Tl8 | 11 | -29.546474 | -0.675717 |
8,640 | 3,298,644 | AgPd5 | 6 | -28.822259 | 1.205495 |
8,641 | 3,298,644 | AgPd5 | 6 | -28.801382 | 1.226372 |
8,642 | 3,287,137 | Ag2Pd3 | 5 | -21.309926 | -0.039714 |
8,643 | 3,287,137 | Ag2Pd3 | 5 | -21.311007 | -0.040795 |
8,644 | 3,291,178 | Ag3Pd7 | 10 | -44.957181 | 0.800028 |
8,645 | 3,291,178 | Ag3Pd7 | 10 | -44.925719 | 0.83149 |
8,646 | 3,299,771 | Na7Tl | 8 | -11.875181 | 1.877921 |
8,647 | 3,299,771 | Na7Tl | 8 | -11.742093 | 2.011008 |
8,648 | 3,286,965 | Ag6Pd4 | 10 | -37.638443 | -1.531591 |
8,649 | 3,286,965 | Ag6Pd4 | 10 | -37.604616 | -1.497765 |
8,650 | 3,293,225 | Ag7Pd5 | 12 | -45.866134 | -1.894555 |
8,651 | 3,293,225 | Ag7Pd5 | 12 | -45.808986 | -1.837407 |
8,652 | 3,289,104 | Ag7Pd2 | 9 | -30.223867 | -2.874558 |
8,653 | 3,289,104 | Ag7Pd2 | 9 | -30.190721 | -2.841411 |
8,654 | 3,299,626 | PbTl6 | 7 | -17.565056 | -1.263795 |
8,655 | 3,299,626 | PbTl6 | 7 | -17.527094 | -1.225833 |
8,656 | 3,287,173 | Pb3Tl2 | 5 | -15.87723 | -0.974126 |
8,657 | 3,287,173 | Pb3Tl2 | 5 | -15.861144 | -0.95804 |
8,658 | 3,285,514 | Pb13Tl2 | 15 | -50.723813 | -0.310645 |
8,659 | 3,285,514 | Pb13Tl2 | 15 | -50.663859 | -0.250691 |
8,660 | 3,298,729 | PbTl5 | 6 | -15.454592 | -1.278373 |
8,661 | 3,298,729 | PbTl5 | 6 | -15.425715 | -1.249496 |
8,662 | 3,297,458 | Pb4Tl | 5 | -17.180314 | -0.851246 |
8,663 | 3,297,458 | Pb4Tl | 5 | -17.168323 | -0.839255 |
8,664 | 3,289,295 | Pb13Tl3 | 16 | -54.970388 | -2.432178 |
8,665 | 3,289,295 | Pb13Tl3 | 16 | -54.89811 | -2.359899 |
8,666 | 3,293,529 | Pb2Tl2 | 4 | -12.154591 | -0.802494 |
8,667 | 3,293,529 | Pb2Tl2 | 4 | -12.139456 | -0.787358 |
8,668 | 3,291,424 | Pb14Tl6 | 20 | -64.438675 | -1.974331 |
8,669 | 3,291,424 | Pb14Tl6 | 20 | -64.380096 | -1.915752 |
8,670 | 3,298,391 | Ni4Ru | 5 | -32.019518 | -0.126493 |
8,671 | 3,298,391 | Ni4Ru | 5 | -32.01995 | -0.126925 |
8,672 | 3,287,065 | Te6Y4 | 10 | -57.172563 | -8.038234 |
8,673 | 3,287,065 | Te6Y4 | 10 | -57.063002 | -7.928673 |
8,674 | 3,287,065 | Te6Y4 | 10 | -56.903549 | -7.76922 |
8,675 | 3,287,065 | Te6Y4 | 10 | -56.327293 | -7.192964 |
8,676 | 3,287,065 | Te6Y4 | 10 | -56.968532 | -7.834203 |
8,677 | 3,287,065 | Te6Y4 | 10 | -56.879059 | -7.74473 |
8,678 | 3,296,503 | Te4Y12 | 16 | -100.586354 | -8.102889 |
8,679 | 3,296,503 | Te4Y12 | 16 | -100.581419 | -8.097954 |
8,680 | 3,290,293 | Te6Y8 | 14 | -86.007742 | -11.276022 |
8,681 | 3,290,293 | Te6Y8 | 14 | -86.006094 | -11.274374 |
8,682 | 3,295,798 | Te2Y4 | 6 | -37.321992 | -3.878955 |
8,683 | 3,295,798 | Te2Y4 | 6 | -37.320657 | -3.87762 |
8,684 | 3,295,771 | In2Ni4 | 6 | -27.032008 | 1.187152 |
8,685 | 3,295,771 | In2Ni4 | 6 | -26.970335 | 1.248826 |
8,686 | 3,295,771 | In2Ni4 | 6 | -26.90962 | 1.30954 |
8,687 | 3,292,006 | Ho5Ru4 | 9 | -62.684781 | -3.807663 |
8,688 | 3,292,006 | Ho5Ru4 | 9 | -62.679193 | -3.802074 |
8,689 | 3,295,275 | Se4Ti8 | 12 | -85.70012 | 0.421051 |
8,690 | 3,295,275 | Se4Ti8 | 12 | -85.691799 | 0.429372 |
8,691 | 3,292,708 | Se6Ti5 | 11 | -71.780132 | -1.108696 |
8,692 | 3,292,708 | Se6Ti5 | 11 | -71.764522 | -1.093085 |
8,693 | 3,288,967 | Li4Ni14 | 18 | -87.154761 | 1.759084 |
8,694 | 3,288,967 | Li4Ni14 | 18 | -87.157696 | 1.756149 |
8,695 | 3,295,845 | Li4Ni8 | 12 | -54.142517 | 0.665713 |
8,696 | 3,295,845 | Li4Ni8 | 12 | -54.143944 | 0.664287 |
8,697 | 3,288,179 | Se4Ti10 | 14 | -101.145233 | 1.693172 |
8,698 | 3,288,179 | Se4Ti10 | 14 | -101.132909 | 1.705497 |
8,699 | 3,296,677 | Co4Dy12 | 16 | -84.808649 | -4.052997 |
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