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 |
|---|---|---|---|---|---|
5,500 | 3,291,495 | Al6Ho14 | 20 | -89.649542 | -2.516078 |
5,501 | 3,291,495 | Al6Ho14 | 20 | -89.649407 | -2.515943 |
5,502 | 3,289,796 | Al4Ho3 | 7 | -31.684732 | -1.783297 |
5,503 | 3,289,796 | Al4Ho3 | 7 | -31.684656 | -1.783221 |
5,504 | 3,293,728 | Al2Ho2 | 4 | -18.217868 | -1.041818 |
5,505 | 3,293,728 | Al2Ho2 | 4 | -18.217857 | -1.041808 |
5,506 | 3,289,070 | Al14Ho4 | 18 | -75.927571 | -0.201869 |
5,507 | 3,289,070 | Al14Ho4 | 18 | -75.927571 | -0.201869 |
5,508 | 3,298,379 | Al16Ho4 | 20 | -74.657736 | 9.342687 |
5,509 | 3,298,379 | Al16Ho4 | 20 | -74.657586 | 9.342837 |
5,510 | 3,299,363 | Al5Ho | 6 | -24.274259 | 0.863208 |
5,511 | 3,299,363 | Al5Ho | 6 | -24.274274 | 0.863192 |
5,512 | 3,288,755 | Al4Ho10 | 14 | -63.596083 | -2.539998 |
5,513 | 3,288,755 | Al4Ho10 | 14 | -63.596062 | -2.539977 |
5,514 | 3,297,599 | Al2Ho8 | 10 | -44.357919 | -0.477883 |
5,515 | 3,297,599 | Al2Ho8 | 10 | -44.357895 | -0.477859 |
5,516 | 3,287,606 | Al3Ho2 | 5 | -21.944634 | -0.631224 |
5,517 | 3,287,606 | Al3Ho2 | 5 | -21.944581 | -0.631171 |
5,518 | 3,286,638 | Ho3Si2 | 5 | -27.767756 | -2.424768 |
5,519 | 3,286,638 | Ho3Si2 | 5 | -27.76771 | -2.424721 |
5,520 | 3,298,136 | Na4Sr | 5 | -6.609168 | 2.368237 |
5,521 | 3,298,136 | Na4Sr | 5 | -6.534513 | 2.442893 |
5,522 | 3,296,174 | Na2Sr6 | 8 | -11.940898 | 5.378204 |
5,523 | 3,296,174 | Na2Sr6 | 8 | -11.920237 | 5.398865 |
5,524 | 3,286,323 | Na13Sr2 | 15 | -19.260333 | 7.000233 |
5,525 | 3,286,323 | Na13Sr2 | 15 | -18.972751 | 7.287816 |
5,526 | 3,292,122 | Na4Sr5 | 9 | -13.419629 | 4.888976 |
5,527 | 3,292,122 | Na4Sr5 | 9 | -13.416194 | 4.892411 |
5,528 | 3,292,374 | Na5Sr4 | 9 | -12.945538 | 4.691419 |
5,529 | 3,292,374 | Na5Sr4 | 9 | -12.855187 | 4.781769 |
5,530 | 3,292,939 | Na5Sr6 | 11 | -15.925849 | 6.376707 |
5,531 | 3,292,939 | Na5Sr6 | 11 | -15.924788 | 6.377768 |
5,532 | 3,290,375 | Na3Sr5 | 8 | -12.275758 | 4.371695 |
5,533 | 3,290,375 | Na3Sr5 | 8 | -12.242092 | 4.405362 |
5,534 | 3,290,744 | Na5Sr3 | 8 | -11.416745 | 3.887411 |
5,535 | 3,290,744 | Na5Sr3 | 8 | -11.34115 | 3.963007 |
5,536 | 3,297,984 | Li2Sr8 | 10 | -16.361687 | 6.967752 |
5,537 | 3,297,984 | Li2Sr8 | 10 | -16.360756 | 6.968683 |
5,538 | 3,287,943 | Li3Sr2 | 5 | -9.029778 | 2.636381 |
5,539 | 3,287,943 | Li3Sr2 | 5 | -8.99648 | 2.669678 |
5,540 | 3,289,757 | Na4Sr3 | 7 | -10.140545 | 3.50246 |
5,541 | 3,289,757 | Na4Sr3 | 7 | -10.08548 | 3.557525 |
5,542 | 3,289,014 | Na14Sr4 | 18 | -24.554686 | 8.032632 |
5,543 | 3,289,014 | Na14Sr4 | 18 | -24.298735 | 8.288583 |
5,544 | 3,289,539 | Na3Sr4 | 7 | -10.374941 | 3.939713 |
5,545 | 3,289,539 | Na3Sr4 | 7 | -10.32841 | 3.986244 |
5,546 | 3,298,566 | Li4Sr | 5 | -9.08885 | 2.578028 |
5,547 | 3,298,566 | Li4Sr | 5 | -9.009732 | 2.657146 |
5,548 | 3,287,372 | Mg3Rh2 | 5 | -21.368405 | -0.713707 |
5,549 | 3,287,372 | Mg3Rh2 | 5 | -21.356059 | -0.701361 |
5,550 | 3,296,876 | Mn6Ru2 | 8 | -71.744823 | -1.972361 |
5,551 | 3,296,876 | Mn6Ru2 | 8 | -71.561811 | -1.789349 |
5,552 | 3,296,876 | Mn6Ru2 | 8 | -71.51303 | -1.740568 |
5,553 | 3,288,525 | As4V10 | 14 | -112.964963 | -4.092112 |
5,554 | 3,288,525 | As4V10 | 14 | -112.699642 | -3.826792 |
5,555 | 3,288,525 | As4V10 | 14 | -112.788848 | -3.915998 |
5,556 | 3,287,929 | As6V4 | 10 | -67.139797 | -0.978853 |
5,557 | 3,287,929 | As6V4 | 10 | -67.065635 | -0.904691 |
5,558 | 3,287,156 | As8V12 | 20 | -155.36603 | -8.273662 |
5,559 | 3,287,156 | As8V12 | 20 | -155.129955 | -8.037587 |
5,560 | 3,287,156 | As8V12 | 20 | -155.182475 | -8.090106 |
5,561 | 3,297,405 | As2V8 | 10 | -83.119273 | -2.187848 |
5,562 | 3,297,405 | As2V8 | 10 | -82.895927 | -1.964502 |
5,563 | 3,297,405 | As2V8 | 10 | -82.949873 | -2.018448 |
5,564 | 3,295,086 | As2V4 | 6 | -47.094293 | -1.489534 |
5,565 | 3,295,086 | As2V4 | 6 | -47.010115 | -1.405356 |
5,566 | 3,295,086 | As2V4 | 6 | -46.895476 | -1.290717 |
5,567 | 3,295,086 | As2V4 | 6 | -46.902429 | -1.29767 |
5,568 | 3,286,556 | Co17Nb2 | 19 | -140.217148 | -5.714199 |
5,569 | 3,286,556 | Co17Nb2 | 19 | -139.567349 | -5.0644 |
5,570 | 3,286,556 | Co17Nb2 | 19 | -139.740964 | -5.238015 |
5,571 | 3,297,075 | Br6Sn2 | 8 | -22.535598 | 2.741857 |
5,572 | 3,297,075 | Br6Sn2 | 8 | -22.512548 | 2.764908 |
5,573 | 3,288,534 | Ba10Na4 | 14 | -24.061147 | 8.987982 |
5,574 | 3,288,534 | Ba10Na4 | 14 | -24.012188 | 9.036941 |
5,575 | 3,288,720 | Ca10Pb4 | 14 | -40.985761 | 0.141172 |
5,576 | 3,288,720 | Ca10Pb4 | 14 | -40.987499 | 0.139435 |
5,577 | 3,289,650 | Co6Ge8 | 14 | -77.769217 | 3.073823 |
5,578 | 3,289,650 | Co6Ge8 | 14 | -77.769861 | 3.07318 |
5,579 | 3,287,298 | Co12Ge8 | 20 | -124.197864 | -2.970685 |
5,580 | 3,287,298 | Co12Ge8 | 20 | -124.192149 | -2.96497 |
5,581 | 3,292,698 | Co5Ge6 | 11 | -62.833945 | 1.16368 |
5,582 | 3,292,698 | Co5Ge6 | 11 | -62.820428 | 1.177197 |
5,583 | 3,291,104 | Co7Ge3 | 10 | -64.540449 | -2.253533 |
5,584 | 3,291,104 | Co7Ge3 | 10 | -64.489258 | -2.202341 |
5,585 | 3,296,699 | Co6Ge2 | 8 | -49.503858 | 0.995006 |
5,586 | 3,296,699 | Co6Ge2 | 8 | -49.442308 | 1.056556 |
5,587 | 3,293,127 | Co5Ge7 | 12 | -68.519043 | 0.535945 |
5,588 | 3,293,127 | Co5Ge7 | 12 | -68.518747 | 0.536241 |
5,589 | 3,295,738 | Fe4Pt2 | 6 | -46.710388 | -2.338258 |
5,590 | 3,295,738 | Fe4Pt2 | 6 | -45.653381 | -1.281252 |
5,591 | 3,295,738 | Fe4Pt2 | 6 | -46.015405 | -1.643276 |
5,592 | 3,295,152 | O4Tl8 | 12 | -45.547092 | 1.843291 |
5,593 | 3,295,152 | O4Tl8 | 12 | -45.430696 | 1.959687 |
5,594 | 3,295,255 | O2Tl | 3 | -12.741303 | 4.578761 |
5,595 | 3,295,255 | O2Tl | 3 | -12.709237 | 4.610827 |
5,596 | 3,295,255 | O2Tl | 3 | -12.693035 | 4.627029 |
5,597 | 3,292,722 | O6Tl5 | 11 | -47.872206 | 8.338072 |
5,598 | 3,292,722 | O6Tl5 | 11 | -47.766546 | 8.443731 |
5,599 | 3,287,054 | O4Tl6 | 10 | -38.917278 | 4.22302 |
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