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 |
|---|---|---|---|---|---|
10,600 | 3,300,246 | Ho8Tl | 9 | -33.661049 | 4.069309 |
10,601 | 3,300,246 | Ho8Tl | 9 | -2.972646 | 34.757712 |
10,602 | 3,300,246 | Ho8Tl | 9 | -30.487567 | 7.24279 |
10,603 | 3,300,246 | Ho8Tl | 9 | -19.034871 | 18.695487 |
10,604 | 3,300,246 | Ho8Tl | 9 | -11.825685 | 25.904673 |
10,605 | 3,287,647 | Au12Pb8 | 20 | -67.556443 | 0.29708 |
10,606 | 3,287,647 | Au12Pb8 | 20 | -67.534051 | 0.319472 |
10,607 | 3,293,176 | Cd5Li7 | 12 | -20.517416 | -0.135256 |
10,608 | 3,293,176 | Cd5Li7 | 12 | -20.381578 | 0.000582 |
10,609 | 3,294,713 | Cd4Li8 | 12 | -21.320755 | 0.58542 |
10,610 | 3,294,713 | Cd4Li8 | 12 | -21.174236 | 0.731939 |
10,611 | 3,292,775 | Cd6Li5 | 11 | -17.321289 | -0.796663 |
10,612 | 3,292,775 | Cd6Li5 | 11 | -17.165886 | -0.64126 |
10,613 | 3,292,775 | Cd6Li5 | 11 | -17.053369 | -0.528743 |
10,614 | 3,292,775 | Cd6Li5 | 11 | -16.942041 | -0.417416 |
10,615 | 3,292,775 | Cd6Li5 | 11 | -16.794374 | -0.269749 |
10,616 | 3,288,926 | Cd4Li14 | 18 | -30.427688 | 5.479605 |
10,617 | 3,288,926 | Cd4Li14 | 18 | -30.121451 | 5.785842 |
10,618 | 3,292,774 | Cd5Li6 | 11 | -18.252076 | -0.203435 |
10,619 | 3,292,774 | Cd5Li6 | 11 | -18.022892 | 0.025749 |
10,620 | 3,292,774 | Cd5Li6 | 11 | -18.183499 | -0.134858 |
10,621 | 3,292,774 | Cd5Li6 | 11 | -18.067884 | -0.019243 |
10,622 | 3,292,774 | Cd5Li6 | 11 | -17.954053 | 0.094587 |
10,623 | 3,292,774 | Cd5Li6 | 11 | -17.815673 | 0.232968 |
10,624 | 3,292,774 | Cd5Li6 | 11 | -17.955363 | 0.093278 |
10,625 | 3,292,774 | Cd5Li6 | 11 | -17.826726 | 0.221914 |
10,626 | 3,292,774 | Cd5Li6 | 11 | -17.743732 | 0.304909 |
10,627 | 3,297,178 | Ag8Pt2 | 10 | -32.821402 | -1.02413 |
10,628 | 3,297,178 | Ag8Pt2 | 10 | -32.785909 | -0.988637 |
10,629 | 3,287,418 | Cs4Ge6 | 10 | -30.340295 | 5.567128 |
10,630 | 3,287,418 | Cs4Ge6 | 10 | -30.335134 | 5.572289 |
10,631 | 3,289,707 | Cs3Ge4 | 7 | -21.955825 | 2.446061 |
10,632 | 3,289,707 | Cs3Ge4 | 7 | -21.954509 | 2.447377 |
10,633 | 3,295,834 | Cs2Ge4 | 6 | -20.601861 | 2.409213 |
10,634 | 3,295,834 | Cs2Ge4 | 6 | -20.600292 | 2.410782 |
10,635 | 3,295,433 | Cs4Ge2 | 6 | -12.977321 | 2.70065 |
10,636 | 3,295,433 | Cs4Ge2 | 6 | -12.958752 | 2.71922 |
10,637 | 3,296,484 | Ac6Si2 | 8 | -37.750227 | 0.986525 |
10,638 | 3,296,484 | Ac6Si2 | 8 | -37.750227 | 0.986526 |
10,639 | 3,288,237 | Ac10Si4 | 14 | -67.390567 | 1.167686 |
10,640 | 3,288,237 | Ac10Si4 | 14 | -67.390474 | 1.167779 |
10,641 | 3,290,141 | Ir4Os3 | 7 | -67.309781 | -0.071954 |
10,642 | 3,290,141 | Ir4Os3 | 7 | -67.308725 | -0.070897 |
10,643 | 3,291,681 | Ag3Li8 | 11 | -23.698798 | 1.941272 |
10,644 | 3,291,681 | Ag3Li8 | 11 | -23.575375 | 2.064695 |
10,645 | 3,291,681 | Ag3Li8 | 11 | -23.537433 | 2.102637 |
10,646 | 3,289,228 | Ag3Li13 | 16 | -34.921784 | 2.385884 |
10,647 | 3,289,228 | Ag3Li13 | 16 | -34.737046 | 2.570622 |
10,648 | 3,289,228 | Ag3Li13 | 16 | -34.657982 | 2.649685 |
10,649 | 3,291,176 | Ag3Li7 | 10 | -23.50562 | -0.19907 |
10,650 | 3,291,176 | Ag3Li7 | 10 | -23.443662 | -0.137112 |
10,651 | 3,288,960 | Ag7Li2 | 9 | -24.560406 | -3.62557 |
10,652 | 3,288,960 | Ag7Li2 | 9 | -24.561435 | -3.626599 |
10,653 | 3,299,584 | AgLi6 | 7 | -14.359564 | 1.965524 |
10,654 | 3,299,584 | AgLi6 | 7 | -14.266203 | 2.058885 |
10,655 | 3,292,892 | Ag6Li5 | 11 | -28.171297 | -2.559874 |
10,656 | 3,292,892 | Ag6Li5 | 11 | -28.118231 | -2.506808 |
10,657 | 3,286,964 | Ag3Li2 | 5 | -13.252324 | -1.613372 |
10,658 | 3,286,964 | Ag3Li2 | 5 | -13.2473 | -1.608349 |
10,659 | 3,288,961 | Ag4Li14 | 18 | -37.165743 | 4.799415 |
10,660 | 3,288,961 | Ag4Li14 | 18 | -36.940594 | 5.024565 |
10,661 | 3,289,506 | Ag8Li6 | 14 | -36.948798 | -4.355914 |
10,662 | 3,289,506 | Ag8Li6 | 14 | -36.930623 | -4.337738 |
10,663 | 3,298,263 | Cd8Cu2 | 10 | -14.677114 | -0.71076 |
10,664 | 3,298,263 | Cd8Cu2 | 10 | -14.614989 | -0.648635 |
10,665 | 3,286,338 | Pd13U2 | 15 | -89.153036 | 6.747203 |
10,666 | 3,286,338 | Pd13U2 | 15 | -89.100917 | 6.799322 |
10,667 | 3,297,493 | Pd8U2 | 10 | -67.741075 | 0.45538 |
10,668 | 3,297,493 | Pd8U2 | 10 | -67.677996 | 0.518459 |
10,669 | 3,285,756 | Cd2Er13 | 15 | -61.705536 | -2.20627 |
10,670 | 3,285,756 | Cd2Er13 | 15 | -61.397336 | -1.89807 |
10,671 | 3,285,756 | Cd2Er13 | 15 | -61.705509 | -2.206243 |
10,672 | 3,285,756 | Cd2Er13 | 15 | -61.703226 | -2.20396 |
10,673 | 3,286,018 | Er13Tl2 | 15 | -64.921429 | -2.791087 |
10,674 | 3,286,018 | Er13Tl2 | 15 | -64.919885 | -2.789543 |
10,675 | 3,296,065 | Er6Tl2 | 8 | -33.377178 | -2.413129 |
10,676 | 3,296,065 | Er6Tl2 | 8 | -33.373221 | -2.409172 |
10,677 | 3,288,618 | Hf10Sb4 | 14 | -119.673807 | -0.769062 |
10,678 | 3,288,618 | Hf10Sb4 | 14 | -119.669449 | -0.764705 |
10,679 | 3,299,579 | Cu6Pd | 7 | -29.229876 | -1.218168 |
10,680 | 3,299,579 | Cu6Pd | 7 | -29.155573 | -1.143865 |
10,681 | 3,299,579 | Cu6Pd | 7 | -28.973467 | -0.961759 |
10,682 | 3,299,818 | SmTl7 | 8 | -22.181803 | -2.634034 |
10,683 | 3,299,818 | SmTl7 | 8 | -22.144317 | -2.596547 |
10,684 | 3,290,605 | In3Ti5 | 8 | -48.5241 | 1.492112 |
10,685 | 3,290,605 | In3Ti5 | 8 | -48.523317 | 1.492896 |
10,686 | 3,289,479 | Dy3Se4 | 7 | -40.605026 | -7.894569 |
10,687 | 3,289,479 | Dy3Se4 | 7 | -40.601147 | -7.890691 |
10,688 | 3,286,267 | Cd13Dy2 | 15 | -21.383328 | -1.88762 |
10,689 | 3,286,267 | Cd13Dy2 | 15 | -21.342421 | -1.846712 |
10,690 | 3,300,611 | CsHg8 | 9 | -4.315594 | -2.257126 |
10,691 | 3,300,611 | CsHg8 | 9 | -4.74655 | -2.688082 |
10,692 | 3,300,611 | CsHg8 | 9 | -4.656296 | -2.597827 |
10,693 | 3,300,611 | CsHg8 | 9 | -4.548966 | -2.490497 |
10,694 | 3,300,611 | CsHg8 | 9 | -4.348973 | -2.290505 |
10,695 | 3,300,611 | CsHg8 | 9 | -4.220634 | -2.162166 |
10,696 | 3,300,611 | CsHg8 | 9 | -4.078093 | -2.019624 |
10,697 | 3,300,611 | CsHg8 | 9 | -3.918067 | -1.859598 |
10,698 | 3,300,611 | CsHg8 | 9 | -3.670406 | -1.611938 |
10,699 | 3,300,611 | CsHg8 | 9 | -3.598755 | -1.540287 |
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