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 |
|---|---|---|---|---|---|
4,700 | 3,297,738 | Cl8Cu2 | 10 | -25.119306 | 8.967539 |
4,701 | 3,297,738 | Cl8Cu2 | 10 | -25.08382 | 9.003025 |
4,702 | 3,298,524 | TiV4 | 5 | -42.227406 | 1.457877 |
4,703 | 3,298,524 | TiV4 | 5 | -42.2274 | 1.457883 |
4,704 | 3,293,779 | Ti2V2 | 4 | -33.69495 | 0.685617 |
4,705 | 3,293,779 | Ti2V2 | 4 | -33.652647 | 0.72792 |
4,706 | 3,293,779 | Ti2V2 | 4 | -33.639828 | 0.740739 |
4,707 | 3,289,177 | Ti3V13 | 16 | -141.478196 | -1.590679 |
4,708 | 3,289,177 | Ti3V13 | 16 | -141.127387 | -1.239871 |
4,709 | 3,289,177 | Ti3V13 | 16 | -141.180566 | -1.29305 |
4,710 | 3,285,618 | Ti2V13 | 15 | -123.405959 | 8.12294 |
4,711 | 3,285,618 | Ti2V13 | 15 | -123.090759 | 8.438141 |
4,712 | 3,285,618 | Ti2V13 | 15 | -122.982605 | 8.546295 |
4,713 | 3,287,258 | Cl6Cu4 | 10 | -32.304398 | 2.623633 |
4,714 | 3,287,258 | Cl6Cu4 | 10 | -32.304054 | 2.623977 |
4,715 | 3,297,052 | AgK3 | 4 | -5.873954 | 0.781279 |
4,716 | 3,297,052 | AgK3 | 4 | -5.872144 | 0.783089 |
4,717 | 3,292,181 | K5Pb4 | 9 | -21.322151 | 0.100645 |
4,718 | 3,292,181 | K5Pb4 | 9 | -21.315317 | 0.107479 |
4,719 | 3,298,514 | KPb4 | 5 | -16.290632 | -0.642852 |
4,720 | 3,298,514 | KPb4 | 5 | -16.29779 | -0.650011 |
4,721 | 3,286,050 | Mo13Nb2 | 15 | -157.371633 | -10.053573 |
4,722 | 3,286,050 | Mo13Nb2 | 15 | -157.367206 | -10.049147 |
4,723 | 3,294,417 | Ag12K | 13 | -34.720345 | -5.38894 |
4,724 | 3,294,417 | Ag12K | 13 | -34.713745 | -5.382341 |
4,725 | 3,295,458 | K4Pb2 | 6 | -12.395033 | 0.481996 |
4,726 | 3,295,458 | K4Pb2 | 6 | -12.402089 | 0.47494 |
4,727 | 3,288,733 | Cl10Hg4 | 14 | -26.489938 | 7.089552 |
4,728 | 3,288,733 | Cl10Hg4 | 14 | -26.349898 | 7.229591 |
4,729 | 3,288,733 | Cl10Hg4 | 14 | -26.209671 | 7.369818 |
4,730 | 3,300,539 | AuPd8 | 9 | -44.880843 | 2.732333 |
4,731 | 3,300,539 | AuPd8 | 9 | -44.882192 | 2.730984 |
4,732 | 3,299,011 | Ag10Pb2 | 12 | -35.067335 | -4.725614 |
4,733 | 3,299,011 | Ag10Pb2 | 12 | -34.995668 | -4.653946 |
4,734 | 3,287,715 | Tm9Zn6 | 15 | -49.951757 | -2.884364 |
4,735 | 3,287,715 | Tm9Zn6 | 15 | -49.946501 | -2.879109 |
4,736 | 3,298,619 | Ga5Sn | 6 | -18.953712 | 1.624996 |
4,737 | 3,298,619 | Ga5Sn | 6 | -18.950768 | 1.627941 |
4,738 | 3,293,026 | Ce5N6 | 11 | -93.979693 | -5.46007 |
4,739 | 3,293,026 | Ce5N6 | 11 | -93.915193 | -5.395569 |
4,740 | 3,295,210 | Co4S8 | 12 | -65.336003 | 5.26797 |
4,741 | 3,295,210 | Co4S8 | 12 | -65.326736 | 5.277237 |
4,742 | 3,297,061 | Cl6W2 | 8 | -42.640613 | 0.626571 |
4,743 | 3,297,061 | Cl6W2 | 8 | -42.543169 | 0.724015 |
4,744 | 3,297,061 | Cl6W2 | 8 | -42.455659 | 0.811524 |
4,745 | 3,298,138 | Cl8W2 | 10 | -48.425773 | 1.490542 |
4,746 | 3,298,138 | Cl8W2 | 10 | -48.321185 | 1.59513 |
4,747 | 3,298,138 | Cl8W2 | 10 | -48.311753 | 1.604562 |
4,748 | 3,289,467 | B3W4 | 7 | -73.477959 | -5.868574 |
4,749 | 3,289,467 | B3W4 | 7 | -73.476617 | -5.867231 |
4,750 | 3,298,478 | PuZn4 | 5 | -19.904789 | -0.184287 |
4,751 | 3,298,478 | PuZn4 | 5 | -19.998133 | -0.277631 |
4,752 | 3,298,478 | PuZn4 | 5 | -19.803422 | -0.08292 |
4,753 | 3,298,478 | PuZn4 | 5 | -19.459347 | 0.261155 |
4,754 | 3,298,478 | PuZn4 | 5 | -19.052671 | 0.667831 |
4,755 | 3,298,478 | PuZn4 | 5 | -16.881192 | 2.83931 |
4,756 | 3,300,308 | AlV8 | 9 | -77.19886 | -2.408168 |
4,757 | 3,300,308 | AlV8 | 9 | -76.95421 | -2.163517 |
4,758 | 3,300,308 | AlV8 | 9 | -77.00183 | -2.211138 |
4,759 | 3,295,229 | CDy2 | 3 | -18.294659 | -1.121552 |
4,760 | 3,295,229 | CDy2 | 3 | -18.294254 | -1.121147 |
4,761 | 3,298,130 | Al4Cu16 | 20 | -77.696645 | -1.224667 |
4,762 | 3,298,130 | Al4Cu16 | 20 | -77.193735 | -0.721757 |
4,763 | 3,291,672 | Al3Cu8 | 11 | -41.23962 | 1.13373 |
4,764 | 3,291,672 | Al3Cu8 | 11 | -40.911313 | 1.462036 |
4,765 | 3,298,904 | AlCu5 | 6 | -25.002625 | -2.139471 |
4,766 | 3,298,904 | AlCu5 | 6 | -24.86829 | -2.005137 |
4,767 | 3,292,721 | O6Sc5 | 11 | -96.249943 | -17.942724 |
4,768 | 3,292,721 | O6Sc5 | 11 | -96.191016 | -17.883797 |
4,769 | 3,287,840 | O3Sc2 | 5 | -41.625117 | -5.743723 |
4,770 | 3,287,840 | O3Sc2 | 5 | -41.591086 | -5.709692 |
4,771 | 3,294,776 | Cu3F6 | 9 | -36.858513 | 5.111968 |
4,772 | 3,294,776 | Cu3F6 | 9 | -36.750216 | 5.220265 |
4,773 | 3,294,776 | Cu3F6 | 9 | -36.402292 | 5.568189 |
4,774 | 3,298,931 | ScZr5 | 6 | -49.114388 | 1.577812 |
4,775 | 3,298,931 | ScZr5 | 6 | -49.114361 | 1.577838 |
4,776 | 3,296,272 | Br6Ce2 | 8 | -36.48406 | -5.889863 |
4,777 | 3,296,272 | Br6Ce2 | 8 | -36.47622 | -5.882022 |
4,778 | 3,297,897 | B2Ni8 | 10 | -60.369303 | -0.915276 |
4,779 | 3,297,897 | B2Ni8 | 10 | -60.175101 | -0.721074 |
4,780 | 3,297,897 | B2Ni8 | 10 | -60.135235 | -0.681208 |
4,781 | 3,296,424 | B2Ni6 | 8 | -49.905057 | -1.819568 |
4,782 | 3,296,424 | B2Ni6 | 8 | -49.736173 | -1.650684 |
4,783 | 3,296,424 | B2Ni6 | 8 | -49.735531 | -1.650041 |
4,784 | 3,291,662 | B3Ni8 | 11 | -67.436358 | -0.992393 |
4,785 | 3,291,662 | B3Ni8 | 11 | -67.249385 | -0.80542 |
4,786 | 3,291,662 | B3Ni8 | 11 | -67.203777 | -0.759812 |
4,787 | 3,285,737 | Au13Cd2 | 15 | -44.882763 | -0.531159 |
4,788 | 3,285,737 | Au13Cd2 | 15 | -44.88023 | -0.528626 |
4,789 | 3,299,567 | Au6Cd | 7 | -20.639416 | -0.107175 |
4,790 | 3,299,567 | Au6Cd | 7 | -20.640677 | -0.108436 |
4,791 | 3,298,797 | Hg2K10 | 12 | -12.351377 | 2.253079 |
4,792 | 3,298,797 | Hg2K10 | 12 | -12.355821 | 2.248635 |
4,793 | 3,289,608 | Hg3K4 | 7 | -6.444163 | -0.418775 |
4,794 | 3,289,608 | Hg3K4 | 7 | -6.454628 | -0.42924 |
4,795 | 3,297,788 | Hg2K8 | 10 | -10.23205 | 1.484898 |
4,796 | 3,297,788 | Hg2K8 | 10 | -10.237056 | 1.479892 |
4,797 | 3,299,417 | Hg6K | 7 | -2.194556 | -0.250059 |
4,798 | 3,299,417 | Hg6K | 7 | -2.221542 | -0.277045 |
4,799 | 3,289,798 | Hg4K3 | 7 | -6.298971 | -1.63388 |
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