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 |
|---|---|---|---|---|---|
6,600 | 3,298,312 | O16Rb4 | 20 | -92.502878 | 34.608461 |
6,601 | 3,298,312 | O16Rb4 | 20 | -92.268228 | 34.843111 |
6,602 | 3,298,312 | O16Rb4 | 20 | -92.277995 | 34.833344 |
6,603 | 3,300,151 | CsRb8 | 9 | -8.53303 | 3.960111 |
6,604 | 3,300,151 | CsRb8 | 9 | -8.534895 | 3.958246 |
6,605 | 3,298,771 | AlV5 | 6 | -48.529747 | -0.234054 |
6,606 | 3,298,771 | AlV5 | 6 | -48.405701 | -0.110008 |
6,607 | 3,298,771 | AlV5 | 6 | -48.42004 | -0.124347 |
6,608 | 3,298,980 | Al10V2 | 12 | -56.249682 | 2.787254 |
6,609 | 3,298,980 | Al10V2 | 12 | -56.233978 | 2.802958 |
6,610 | 3,294,380 | Co12Sc | 13 | -80.582955 | 6.729753 |
6,611 | 3,294,380 | Co12Sc | 13 | -80.145933 | 7.166775 |
6,612 | 3,298,010 | Co2Sc8 | 10 | -66.152481 | -0.335656 |
6,613 | 3,298,010 | Co2Sc8 | 10 | -66.274612 | -0.457786 |
6,614 | 3,298,010 | Co2Sc8 | 10 | -66.148487 | -0.331662 |
6,615 | 3,298,010 | Co2Sc8 | 10 | -62.97892 | 2.837905 |
6,616 | 3,297,105 | Co9Sc3 | 12 | -86.052921 | -5.843421 |
6,617 | 3,297,105 | Co9Sc3 | 12 | -85.892438 | -5.682937 |
6,618 | 3,297,105 | Co9Sc3 | 12 | -85.802208 | -5.592708 |
6,619 | 3,288,541 | Co4Sc10 | 14 | -95.240919 | -2.873852 |
6,620 | 3,288,541 | Co4Sc10 | 14 | -95.234839 | -2.867773 |
6,621 | 3,288,947 | Cu14Sc4 | 18 | -85.758759 | -7.148816 |
6,622 | 3,288,947 | Cu14Sc4 | 18 | -85.305946 | -6.696003 |
6,623 | 3,297,902 | Cu2Sc8 | 10 | -58.467718 | 1.378045 |
6,624 | 3,297,902 | Cu2Sc8 | 10 | -58.435747 | 1.410016 |
6,625 | 3,288,110 | Cu2La3 | 5 | -23.522443 | -0.583162 |
6,626 | 3,288,110 | Cu2La3 | 5 | -23.522686 | -0.583405 |
6,627 | 3,299,588 | Ga6Li | 7 | -20.596892 | 1.528779 |
6,628 | 3,299,588 | Ga6Li | 7 | -20.588542 | 1.537129 |
6,629 | 3,288,353 | Cu4La10 | 14 | -66.681168 | -0.203988 |
6,630 | 3,288,353 | Cu4La10 | 14 | -66.600028 | -0.122848 |
6,631 | 3,287,322 | Ga4Li6 | 10 | -25.711052 | 1.484833 |
6,632 | 3,287,322 | Ga4Li6 | 10 | -25.667203 | 1.528682 |
6,633 | 3,291,797 | Er3Pd8 | 11 | -59.938507 | -2.255472 |
6,634 | 3,291,797 | Er3Pd8 | 11 | -59.917829 | -2.234794 |
6,635 | 3,291,429 | Er14Pd6 | 20 | -106.511887 | -10.934763 |
6,636 | 3,291,429 | Er14Pd6 | 20 | -106.497093 | -10.919969 |
6,637 | 3,289,305 | Er3Pd13 | 16 | -90.732922 | -5.346104 |
6,638 | 3,289,305 | Er3Pd13 | 16 | -90.730365 | -5.343546 |
6,639 | 3,288,608 | Er10Pd4 | 14 | -74.051865 | -7.365564 |
6,640 | 3,288,608 | Er10Pd4 | 14 | -74.045988 | -7.359687 |
6,641 | 3,286,045 | Er2Pd13 | 15 | -76.962955 | 3.971537 |
6,642 | 3,286,045 | Er2Pd13 | 15 | -76.617883 | 4.316608 |
6,643 | 3,286,045 | Er2Pd13 | 15 | -76.254084 | 4.680408 |
6,644 | 3,286,045 | Er2Pd13 | 15 | -75.677463 | 5.257028 |
6,645 | 3,286,045 | Er2Pd13 | 15 | -75.454638 | 5.479853 |
6,646 | 3,286,045 | Er2Pd13 | 15 | -75.270929 | 5.663563 |
6,647 | 3,286,045 | Er2Pd13 | 15 | -75.082109 | 5.852382 |
6,648 | 3,286,045 | Er2Pd13 | 15 | -74.901992 | 6.032499 |
6,649 | 3,286,045 | Er2Pd13 | 15 | -74.746573 | 6.187919 |
6,650 | 3,286,045 | Er2Pd13 | 15 | -74.492591 | 6.4419 |
6,651 | 3,286,045 | Er2Pd13 | 15 | -74.333588 | 6.600903 |
6,652 | 3,286,045 | Er2Pd13 | 15 | -73.596167 | 7.338324 |
6,653 | 3,286,045 | Er2Pd13 | 15 | -72.879241 | 8.05525 |
6,654 | 3,286,045 | Er2Pd13 | 15 | -71.763398 | 9.171093 |
6,655 | 3,286,045 | Er2Pd13 | 15 | -70.90426 | 10.030231 |
6,656 | 3,288,146 | Sb4Zn6 | 10 | -23.658557 | 1.652866 |
6,657 | 3,288,146 | Sb4Zn6 | 10 | -23.652854 | 1.658568 |
6,658 | 3,294,103 | Ge2Zr2 | 4 | -27.810521 | -0.036688 |
6,659 | 3,294,103 | Ge2Zr2 | 4 | -27.810477 | -0.036644 |
6,660 | 3,296,453 | Ge4Zr12 | 16 | -129.581047 | -3.39695 |
6,661 | 3,296,453 | Ge4Zr12 | 16 | -129.578702 | -3.394605 |
6,662 | 3,288,170 | Ge4Zr10 | 14 | -111.382258 | -2.857269 |
6,663 | 3,288,170 | Ge4Zr10 | 14 | -111.382394 | -2.857405 |
6,664 | 3,287,221 | Bi8Pa12 | 20 | -143.736494 | 13.958938 |
6,665 | 3,287,221 | Bi8Pa12 | 20 | -143.665674 | 14.029758 |
6,666 | 3,293,732 | Bi2Pa2 | 4 | -25.501459 | 3.418984 |
6,667 | 3,293,732 | Bi2Pa2 | 4 | -25.501458 | 3.418984 |
6,668 | 3,297,605 | Bi4Pa | 5 | -25.194142 | 1.136495 |
6,669 | 3,297,605 | Bi4Pa | 5 | -25.19397 | 1.136668 |
6,670 | 3,291,498 | Bi14Pa6 | 20 | -112.865526 | 5.550244 |
6,671 | 3,291,498 | Bi14Pa6 | 20 | -112.865526 | 5.550244 |
6,672 | 3,294,861 | Bi4Pa2 | 6 | -34.167365 | 2.666688 |
6,673 | 3,294,861 | Bi4Pa2 | 6 | -34.167365 | 2.666688 |
6,674 | 3,298,541 | Mo4Re | 5 | -49.746467 | 0.862126 |
6,675 | 3,298,541 | Mo4Re | 5 | -49.745634 | 0.862959 |
6,676 | 3,289,311 | Mo13Re3 | 16 | -177.697135 | -16.083908 |
6,677 | 3,289,311 | Mo13Re3 | 16 | -177.695087 | -16.08186 |
6,678 | 3,295,731 | Mo4Re2 | 6 | -67.833609 | -5.76622 |
6,679 | 3,295,731 | Mo4Re2 | 6 | -67.833789 | -5.7664 |
6,680 | 3,296,917 | Fe6Re2 | 8 | -73.840259 | -4.17273 |
6,681 | 3,296,917 | Fe6Re2 | 8 | -73.746412 | -4.078882 |
6,682 | 3,296,917 | Fe6Re2 | 8 | -73.598277 | -3.930748 |
6,683 | 3,296,917 | Fe6Re2 | 8 | -73.644313 | -3.976784 |
6,684 | 3,298,787 | CaPr5 | 6 | -25.660796 | 0.616621 |
6,685 | 3,298,787 | CaPr5 | 6 | -25.660651 | 0.616766 |
6,686 | 3,288,089 | Ca3Pr2 | 5 | -15.472903 | 2.03802 |
6,687 | 3,288,089 | Ca3Pr2 | 5 | -15.472112 | 2.038811 |
6,688 | 3,298,415 | CaPr4 | 5 | -20.913022 | 0.647369 |
6,689 | 3,298,415 | CaPr4 | 5 | -20.912871 | 0.647521 |
6,690 | 3,298,552 | Ca4Pr | 5 | -12.633808 | 2.852381 |
6,691 | 3,298,552 | Ca4Pr | 5 | -12.632617 | 2.853572 |
6,692 | 3,293,836 | Ca2Pr2 | 4 | -13.432539 | 1.386093 |
6,693 | 3,293,836 | Ca2Pr2 | 4 | -13.432092 | 1.38654 |
6,694 | 3,288,090 | Ca2Pr3 | 5 | -18.213723 | 1.321934 |
6,695 | 3,288,090 | Ca2Pr3 | 5 | -18.213329 | 1.322328 |
6,696 | 3,285,742 | Cd2Tl13 | 15 | -32.284627 | -3.040066 |
6,697 | 3,285,742 | Cd2Tl13 | 15 | -32.249287 | -3.004726 |
6,698 | 3,290,054 | B3Co4 | 7 | -49.820776 | -1.928204 |
6,699 | 3,290,054 | B3Co4 | 7 | -49.820553 | -1.927981 |
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