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 |
|---|---|---|---|---|---|
1,600 | 3,295,780 | Au2Pu4 | 6 | -63.938722 | 0.755112 |
1,601 | 3,295,780 | Au2Pu4 | 6 | -63.940377 | 0.753457 |
1,602 | 3,299,228 | Sn10Tc2 | 12 | -60.250086 | 0.131156 |
1,603 | 3,299,228 | Sn10Tc2 | 12 | -60.245527 | 0.135715 |
1,604 | 3,294,464 | Pt4Tc2 | 6 | -45.310527 | 0.629231 |
1,605 | 3,294,464 | Pt4Tc2 | 6 | -45.300629 | 0.639128 |
1,606 | 3,294,559 | Mo2Ta4 | 6 | -69.21436 | -2.732671 |
1,607 | 3,294,559 | Mo2Ta4 | 6 | -69.341065 | -2.859376 |
1,608 | 3,294,559 | Mo2Ta4 | 6 | -69.191935 | -2.710246 |
1,609 | 3,294,559 | Mo2Ta4 | 6 | -69.024963 | -2.543274 |
1,610 | 3,294,559 | Mo2Ta4 | 6 | -68.797246 | -2.315558 |
1,611 | 3,294,559 | Mo2Ta4 | 6 | -68.491933 | -2.010244 |
1,612 | 3,294,559 | Mo2Ta4 | 6 | -68.360966 | -1.879277 |
1,613 | 3,294,559 | Mo2Ta4 | 6 | -68.286512 | -1.804823 |
1,614 | 3,294,559 | Mo2Ta4 | 6 | -68.141112 | -1.659423 |
1,615 | 3,294,559 | Mo2Ta4 | 6 | -68.08092 | -1.599231 |
1,616 | 3,294,559 | Mo2Ta4 | 6 | -67.80265 | -1.320962 |
1,617 | 3,294,559 | Mo2Ta4 | 6 | -67.510752 | -1.029063 |
1,618 | 3,294,559 | Mo2Ta4 | 6 | -67.410914 | -0.929226 |
1,619 | 3,294,559 | Mo2Ta4 | 6 | -67.286822 | -0.805133 |
1,620 | 3,294,559 | Mo2Ta4 | 6 | -67.058861 | -0.577173 |
1,621 | 3,294,559 | Mo2Ta4 | 6 | -66.951265 | -0.469577 |
1,622 | 3,294,559 | Mo2Ta4 | 6 | -66.803583 | -0.321894 |
1,623 | 3,294,559 | Mo2Ta4 | 6 | -66.69326 | -0.211571 |
1,624 | 3,294,559 | Mo2Ta4 | 6 | -66.241291 | 0.240398 |
1,625 | 3,294,559 | Mo2Ta4 | 6 | -66.712206 | -0.230518 |
1,626 | 3,294,559 | Mo2Ta4 | 6 | -66.529622 | -0.047934 |
1,627 | 3,294,559 | Mo2Ta4 | 6 | -66.407574 | 0.074114 |
1,628 | 3,294,559 | Mo2Ta4 | 6 | -66.345993 | 0.135696 |
1,629 | 3,294,559 | Mo2Ta4 | 6 | -66.271989 | 0.2097 |
1,630 | 3,294,559 | Mo2Ta4 | 6 | -66.17447 | 0.307218 |
1,631 | 3,294,559 | Mo2Ta4 | 6 | -66.053304 | 0.428385 |
1,632 | 3,294,559 | Mo2Ta4 | 6 | -65.991469 | 0.490219 |
1,633 | 3,294,559 | Mo2Ta4 | 6 | -65.930311 | 0.551378 |
1,634 | 3,294,559 | Mo2Ta4 | 6 | -65.861444 | 0.620244 |
1,635 | 3,294,559 | Mo2Ta4 | 6 | -65.927931 | 0.553758 |
1,636 | 3,294,559 | Mo2Ta4 | 6 | -65.866638 | 0.615051 |
1,637 | 3,294,559 | Mo2Ta4 | 6 | -65.790168 | 0.691521 |
1,638 | 3,294,559 | Mo2Ta4 | 6 | -65.725896 | 0.755793 |
1,639 | 3,294,559 | Mo2Ta4 | 6 | -65.630096 | 0.851593 |
1,640 | 3,294,559 | Mo2Ta4 | 6 | -65.5461 | 0.935589 |
1,641 | 3,294,559 | Mo2Ta4 | 6 | -65.476649 | 1.00504 |
1,642 | 3,294,559 | Mo2Ta4 | 6 | -65.41315 | 1.068539 |
1,643 | 3,294,559 | Mo2Ta4 | 6 | -65.341978 | 1.139711 |
1,644 | 3,294,559 | Mo2Ta4 | 6 | -65.273909 | 1.20778 |
1,645 | 3,294,559 | Mo2Ta4 | 6 | -65.211696 | 1.269993 |
1,646 | 3,294,559 | Mo2Ta4 | 6 | -65.136203 | 1.345485 |
1,647 | 3,294,559 | Mo2Ta4 | 6 | -65.053603 | 1.428086 |
1,648 | 3,294,559 | Mo2Ta4 | 6 | -64.97346 | 1.508229 |
1,649 | 3,294,559 | Mo2Ta4 | 6 | -64.887483 | 1.594206 |
1,650 | 3,294,559 | Mo2Ta4 | 6 | -64.806069 | 1.67562 |
1,651 | 3,294,559 | Mo2Ta4 | 6 | -64.72499 | 1.756699 |
1,652 | 3,294,559 | Mo2Ta4 | 6 | -64.662431 | 1.819258 |
1,653 | 3,294,559 | Mo2Ta4 | 6 | -64.59327 | 1.888418 |
1,654 | 3,294,559 | Mo2Ta4 | 6 | -64.510086 | 1.971603 |
1,655 | 3,294,559 | Mo2Ta4 | 6 | -64.381238 | 2.10045 |
1,656 | 3,294,559 | Mo2Ta4 | 6 | -64.102319 | 2.37937 |
1,657 | 3,294,559 | Mo2Ta4 | 6 | -64.37086 | 2.110829 |
1,658 | 3,294,559 | Mo2Ta4 | 6 | -64.219375 | 2.262313 |
1,659 | 3,294,559 | Mo2Ta4 | 6 | -64.143953 | 2.337736 |
1,660 | 3,294,559 | Mo2Ta4 | 6 | -63.949977 | 2.531712 |
1,661 | 3,294,559 | Mo2Ta4 | 6 | -63.823643 | 2.658046 |
1,662 | 3,294,559 | Mo2Ta4 | 6 | -63.74652 | 2.735169 |
1,663 | 3,294,559 | Mo2Ta4 | 6 | -63.682241 | 2.799448 |
1,664 | 3,294,559 | Mo2Ta4 | 6 | -62.943729 | 3.53796 |
1,665 | 3,294,559 | Mo2Ta4 | 6 | -62.649685 | 3.832004 |
1,666 | 3,294,559 | Mo2Ta4 | 6 | -62.587932 | 3.893756 |
1,667 | 3,294,559 | Mo2Ta4 | 6 | -62.49626 | 3.985429 |
1,668 | 3,294,559 | Mo2Ta4 | 6 | -62.414352 | 4.067337 |
1,669 | 3,294,559 | Mo2Ta4 | 6 | -62.119776 | 4.361913 |
1,670 | 3,294,559 | Mo2Ta4 | 6 | -62.277361 | 4.204328 |
1,671 | 3,294,559 | Mo2Ta4 | 6 | -61.917446 | 4.564243 |
1,672 | 3,294,559 | Mo2Ta4 | 6 | -61.659435 | 4.822254 |
1,673 | 3,294,559 | Mo2Ta4 | 6 | -61.513436 | 4.968253 |
1,674 | 3,294,559 | Mo2Ta4 | 6 | -61.422209 | 5.05948 |
1,675 | 3,294,559 | Mo2Ta4 | 6 | -61.352308 | 5.129381 |
1,676 | 3,294,559 | Mo2Ta4 | 6 | -61.09372 | 5.387968 |
1,677 | 3,294,559 | Mo2Ta4 | 6 | -61.247035 | 5.234653 |
1,678 | 3,294,559 | Mo2Ta4 | 6 | -60.89953 | 5.582158 |
1,679 | 3,294,559 | Mo2Ta4 | 6 | -60.739284 | 5.742405 |
1,680 | 3,294,559 | Mo2Ta4 | 6 | -60.677044 | 5.804644 |
1,681 | 3,294,559 | Mo2Ta4 | 6 | -60.612234 | 5.869455 |
1,682 | 3,294,559 | Mo2Ta4 | 6 | -60.325762 | 6.155927 |
1,683 | 3,294,559 | Mo2Ta4 | 6 | -60.192376 | 6.289312 |
1,684 | 3,294,559 | Mo2Ta4 | 6 | -45.108042 | 21.373647 |
1,685 | 3,294,559 | Mo2Ta4 | 6 | -50.792936 | 15.688753 |
1,686 | 3,288,131 | Ru4Tc6 | 10 | -99.834058 | -4.624023 |
1,687 | 3,288,131 | Ru4Tc6 | 10 | -99.826331 | -4.616296 |
1,688 | 3,298,243 | Re2Ta8 | 10 | -118.128887 | -1.397712 |
1,689 | 3,298,243 | Re2Ta8 | 10 | -118.125377 | -1.394202 |
1,690 | 3,297,093 | Sb6Tc2 | 8 | -45.187577 | 0.629442 |
1,691 | 3,297,093 | Sb6Tc2 | 8 | -45.185911 | 0.631107 |
1,692 | 3,286,473 | Fe2Ni17 | 19 | -111.77612 | 0.439765 |
1,693 | 3,286,473 | Fe2Ni17 | 19 | -111.774841 | 0.441044 |
1,694 | 3,295,295 | Ru2Ta4 | 6 | -67.672235 | -2.453546 |
1,695 | 3,295,295 | Ru2Ta4 | 6 | -67.670597 | -2.451908 |
1,696 | 3,296,723 | Ta3V9 | 12 | -116.705612 | -2.04052 |
1,697 | 3,296,723 | Ta3V9 | 12 | -116.7055 | -2.040408 |
1,698 | 3,300,220 | Ta8W | 9 | -107.905905 | -2.43243 |
1,699 | 3,300,220 | Ta8W | 9 | -107.904258 | -2.430783 |
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