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 |
|---|---|---|---|---|---|
5,600 | 3,287,054 | O4Tl6 | 10 | -38.834375 | 4.305923 |
5,601 | 3,293,747 | O4Tl4 | 8 | -33.74064 | 5.149573 |
5,602 | 3,293,747 | O4Tl4 | 8 | -33.626567 | 5.263646 |
5,603 | 3,299,814 | BaTl7 | 8 | -19.336055 | -1.820306 |
5,604 | 3,299,814 | BaTl7 | 8 | -19.68684 | -2.17109 |
5,605 | 3,299,814 | BaTl7 | 8 | -19.526157 | -2.010408 |
5,606 | 3,299,814 | BaTl7 | 8 | -18.308424 | -0.792674 |
5,607 | 3,299,814 | BaTl7 | 8 | -19.008533 | -1.492783 |
5,608 | 3,299,814 | BaTl7 | 8 | -14.052912 | 3.462837 |
5,609 | 3,299,814 | BaTl7 | 8 | -10.297365 | 7.218385 |
5,610 | 3,299,814 | BaTl7 | 8 | -8.663671 | 8.852079 |
5,611 | 3,300,569 | BaTl8 | 9 | -22.084593 | -2.4438 |
5,612 | 3,300,569 | BaTl8 | 9 | -22.03148 | -2.390688 |
5,613 | 3,298,398 | Cd4Pu | 5 | -18.148819 | -0.380904 |
5,614 | 3,298,398 | Cd4Pu | 5 | -18.097009 | -0.329094 |
5,615 | 3,298,398 | Cd4Pu | 5 | -17.696365 | 0.071551 |
5,616 | 3,286,843 | Ba6Sr4 | 10 | -17.824889 | 7.349025 |
5,617 | 3,286,843 | Ba6Sr4 | 10 | -17.821436 | 7.352478 |
5,618 | 3,298,777 | BaSr5 | 6 | -10.319849 | 3.984604 |
5,619 | 3,298,777 | BaSr5 | 6 | -10.316363 | 3.988089 |
5,620 | 3,286,842 | Ba8Sr12 | 20 | -32.606333 | 16.510886 |
5,621 | 3,286,842 | Ba8Sr12 | 20 | -32.594054 | 16.523165 |
5,622 | 3,297,572 | Ba2Sr8 | 10 | -16.311517 | 7.631787 |
5,623 | 3,297,572 | Ba2Sr8 | 10 | -16.311133 | 7.632172 |
5,624 | 3,291,099 | Ba6Sr14 | 20 | -32.84011 | 15.661804 |
5,625 | 3,291,099 | Ba6Sr14 | 20 | -32.829477 | 15.672437 |
5,626 | 3,286,591 | Ba2Sr17 | 19 | -30.739178 | 14.199326 |
5,627 | 3,286,591 | Ba2Sr17 | 19 | -30.727025 | 14.211479 |
5,628 | 3,290,432 | Ba3Sr5 | 8 | -14.143952 | 5.441405 |
5,629 | 3,290,432 | Ba3Sr5 | 8 | -14.140571 | 5.444786 |
5,630 | 3,293,013 | Ba5Sr6 | 11 | -18.865711 | 8.333351 |
5,631 | 3,293,013 | Ba5Sr6 | 11 | -18.86092 | 8.338141 |
5,632 | 3,293,012 | Ba6Sr5 | 11 | -19.130621 | 8.376093 |
5,633 | 3,293,012 | Ba6Sr5 | 11 | -19.126195 | 8.380519 |
5,634 | 3,293,330 | Ba7Sr5 | 12 | -20.693375 | 9.453792 |
5,635 | 3,293,330 | Ba7Sr5 | 12 | -20.688637 | 9.45853 |
5,636 | 3,299,413 | Ba6Sr | 7 | -11.957541 | 6.217973 |
5,637 | 3,299,413 | Ba6Sr | 7 | -11.872636 | 6.302878 |
5,638 | 3,299,413 | Ba6Sr | 7 | -11.618413 | 6.557101 |
5,639 | 3,299,413 | Ba6Sr | 7 | -10.541096 | 7.634418 |
5,640 | 3,299,413 | Ba6Sr | 7 | -8.022387 | 10.153127 |
5,641 | 3,299,413 | Ba6Sr | 7 | -4.146138 | 14.029377 |
5,642 | 3,299,413 | Ba6Sr | 7 | -2.93073 | 15.244785 |
5,643 | 3,293,329 | Ba5Sr7 | 12 | -21.336498 | 8.195364 |
5,644 | 3,293,329 | Ba5Sr7 | 12 | -21.33121 | 8.200652 |
5,645 | 3,291,828 | Ba3Sr8 | 11 | -15.458598 | 11.125158 |
5,646 | 3,291,828 | Ba3Sr8 | 11 | -15.451034 | 11.132723 |
5,647 | 3,291,957 | Ba4Sr5 | 9 | -16.00689 | 6.218919 |
5,648 | 3,291,957 | Ba4Sr5 | 9 | -16.00689 | 6.218919 |
5,649 | 3,288,717 | Ba4Sr10 | 14 | -24.357539 | 9.53227 |
5,650 | 3,288,717 | Ba4Sr10 | 14 | -24.350085 | 9.539724 |
5,651 | 3,291,289 | Ba14Sr6 | 20 | -35.259518 | 15.703615 |
5,652 | 3,291,289 | Ba14Sr6 | 20 | -35.253677 | 15.709457 |
5,653 | 3,299,412 | Ba2Sr12 | 14 | -21.694617 | 11.579887 |
5,654 | 3,299,412 | Ba2Sr12 | 14 | -21.685322 | 11.589182 |
5,655 | 3,290,101 | O4Pd3 | 7 | -36.920313 | 10.092 |
5,656 | 3,290,101 | O4Pd3 | 7 | -36.847696 | 10.164618 |
5,657 | 3,290,101 | O4Pd3 | 7 | -36.761163 | 10.25115 |
5,658 | 3,290,101 | O4Pd3 | 7 | -36.683336 | 10.328977 |
5,659 | 3,290,101 | O4Pd3 | 7 | -36.620192 | 10.392121 |
5,660 | 3,287,242 | O3Pd2 | 5 | -24.486515 | 9.38753 |
5,661 | 3,287,242 | O3Pd2 | 5 | -24.435528 | 9.438518 |
5,662 | 3,287,242 | O3Pd2 | 5 | -24.428345 | 9.445701 |
5,663 | 3,289,657 | In6O8 | 14 | -76.187302 | 1.039038 |
5,664 | 3,289,657 | In6O8 | 14 | -76.106277 | 1.120063 |
5,665 | 3,290,014 | In4Pb3 | 7 | -21.954993 | -0.337805 |
5,666 | 3,290,014 | In4Pb3 | 7 | -21.945297 | -0.328109 |
5,667 | 3,298,764 | InPb5 | 6 | -21.286331 | -0.790257 |
5,668 | 3,298,764 | InPb5 | 6 | -21.280911 | -0.784837 |
5,669 | 3,286,366 | In13Pb2 | 15 | -40.819149 | 1.916412 |
5,670 | 3,286,366 | In13Pb2 | 15 | -40.821281 | 1.91428 |
5,671 | 3,294,283 | B12Ca | 13 | -83.72397 | 2.84757 |
5,672 | 3,294,283 | B12Ca | 13 | -83.719118 | 2.852422 |
5,673 | 3,288,671 | Ca10In4 | 14 | -35.460072 | 2.427004 |
5,674 | 3,288,671 | Ca10In4 | 14 | -35.461049 | 2.426028 |
5,675 | 3,297,546 | InPb4 | 5 | -17.490551 | -0.545484 |
5,676 | 3,297,546 | InPb4 | 5 | -17.485935 | -0.540867 |
5,677 | 3,291,236 | Mg7Tl3 | 10 | -18.547655 | -0.009049 |
5,678 | 3,291,236 | Mg7Tl3 | 10 | -18.547745 | -0.009139 |
5,679 | 3,287,453 | In3Pb2 | 5 | -15.556919 | -0.23178 |
5,680 | 3,287,453 | In3Pb2 | 5 | -15.557395 | -0.232256 |
5,681 | 3,294,573 | In2Pb | 3 | -9.116747 | -0.083656 |
5,682 | 3,294,573 | In2Pb | 3 | -9.101387 | -0.068296 |
5,683 | 3,290,231 | Ca8In6 | 14 | -38.243103 | -0.258524 |
5,684 | 3,290,231 | Ca8In6 | 14 | -38.245736 | -0.261156 |
5,685 | 3,293,998 | In2P2 | 4 | -16.159999 | 1.550288 |
5,686 | 3,293,998 | In2P2 | 4 | -16.065652 | 1.644635 |
5,687 | 3,293,998 | In2P2 | 4 | -13.861536 | 3.848752 |
5,688 | 3,290,116 | S4Te3 | 7 | -24.589703 | 9.019373 |
5,689 | 3,290,116 | S4Te3 | 7 | -24.585243 | 9.023833 |
5,690 | 3,285,763 | Sn2Tl13 | 15 | -38.64765 | -2.851599 |
5,691 | 3,285,763 | Sn2Tl13 | 15 | -38.493888 | -2.697837 |
5,692 | 3,285,763 | Sn2Tl13 | 15 | -38.464428 | -2.668377 |
5,693 | 3,291,184 | Ni7Zn3 | 10 | -45.67478 | -1.991943 |
5,694 | 3,291,184 | Ni7Zn3 | 10 | -45.528521 | -1.845684 |
5,695 | 3,291,184 | Ni7Zn3 | 10 | -45.454476 | -1.771639 |
5,696 | 3,291,690 | Ni8Zn3 | 11 | -45.960584 | 3.406522 |
5,697 | 3,291,690 | Ni8Zn3 | 11 | -45.95904 | 3.408066 |
5,698 | 3,294,818 | Ni2Zn4 | 6 | -17.672506 | -1.113363 |
5,699 | 3,294,818 | Ni2Zn4 | 6 | -17.631123 | -1.071979 |
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