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 |
|---|---|---|---|---|---|
1,500 | 3,297,435 | Pu2Sc8 | 10 | -76.524659 | 4.890581 |
1,501 | 3,297,435 | Pu2Sc8 | 10 | -76.307584 | 5.107656 |
1,502 | 3,297,435 | Pu2Sc8 | 10 | -76.196152 | 5.219088 |
1,503 | 3,297,435 | Pu2Sc8 | 10 | -76.086454 | 5.328787 |
1,504 | 3,297,435 | Pu2Sc8 | 10 | -75.932901 | 5.482339 |
1,505 | 3,297,435 | Pu2Sc8 | 10 | -75.824668 | 5.590572 |
1,506 | 3,297,435 | Pu2Sc8 | 10 | -75.599619 | 5.815621 |
1,507 | 3,297,435 | Pu2Sc8 | 10 | -75.786806 | 5.628434 |
1,508 | 3,297,435 | Pu2Sc8 | 10 | -75.654663 | 5.760577 |
1,509 | 3,297,435 | Pu2Sc8 | 10 | -75.550268 | 5.864972 |
1,510 | 3,297,435 | Pu2Sc8 | 10 | -75.35131 | 6.06393 |
1,511 | 3,297,435 | Pu2Sc8 | 10 | -75.213954 | 6.201286 |
1,512 | 3,297,435 | Pu2Sc8 | 10 | -75.023455 | 6.391785 |
1,513 | 3,297,435 | Pu2Sc8 | 10 | -74.922933 | 6.492307 |
1,514 | 3,297,435 | Pu2Sc8 | 10 | -74.796729 | 6.618511 |
1,515 | 3,297,435 | Pu2Sc8 | 10 | -74.567032 | 6.848208 |
1,516 | 3,297,435 | Pu2Sc8 | 10 | -74.465088 | 6.950153 |
1,517 | 3,297,435 | Pu2Sc8 | 10 | -74.314863 | 7.100377 |
1,518 | 3,297,435 | Pu2Sc8 | 10 | -74.089849 | 7.325391 |
1,519 | 3,297,435 | Pu2Sc8 | 10 | -73.945801 | 7.469439 |
1,520 | 3,297,435 | Pu2Sc8 | 10 | -73.825323 | 7.589917 |
1,521 | 3,297,435 | Pu2Sc8 | 10 | -73.091237 | 8.324003 |
1,522 | 3,297,435 | Pu2Sc8 | 10 | -73.785576 | 7.629664 |
1,523 | 3,297,435 | Pu2Sc8 | 10 | -64.800574 | 16.614666 |
1,524 | 3,297,435 | Pu2Sc8 | 10 | -73.808773 | 7.606468 |
1,525 | 3,297,435 | Pu2Sc8 | 10 | -73.496598 | 7.918643 |
1,526 | 3,297,435 | Pu2Sc8 | 10 | -73.394463 | 8.020777 |
1,527 | 3,297,435 | Pu2Sc8 | 10 | -73.278612 | 8.136628 |
1,528 | 3,297,435 | Pu2Sc8 | 10 | -72.411086 | 9.004154 |
1,529 | 3,299,516 | Au6Pu | 7 | -28.997487 | 5.255146 |
1,530 | 3,299,516 | Au6Pu | 7 | -29.20078 | 5.051853 |
1,531 | 3,299,516 | Au6Pu | 7 | -28.973862 | 5.278771 |
1,532 | 3,299,516 | Au6Pu | 7 | -28.803086 | 5.449547 |
1,533 | 3,299,516 | Au6Pu | 7 | -28.529861 | 5.722772 |
1,534 | 3,299,516 | Au6Pu | 7 | -27.892854 | 6.359779 |
1,535 | 3,299,516 | Au6Pu | 7 | -26.628893 | 7.62374 |
1,536 | 3,299,516 | Au6Pu | 7 | -25.890516 | 8.362117 |
1,537 | 3,299,516 | Au6Pu | 7 | -22.042158 | 12.210475 |
1,538 | 3,295,725 | In4Pu2 | 6 | -40.333081 | -0.309118 |
1,539 | 3,295,725 | In4Pu2 | 6 | -40.257961 | -0.233998 |
1,540 | 3,295,725 | In4Pu2 | 6 | -40.188701 | -0.164738 |
1,541 | 3,295,725 | In4Pu2 | 6 | -40.040822 | -0.016859 |
1,542 | 3,295,725 | In4Pu2 | 6 | -39.717866 | 0.306097 |
1,543 | 3,295,725 | In4Pu2 | 6 | -39.227665 | 0.796298 |
1,544 | 3,295,725 | In4Pu2 | 6 | -39.397205 | 0.626758 |
1,545 | 3,295,725 | In4Pu2 | 6 | -38.347844 | 1.676119 |
1,546 | 3,290,170 | Pa4Pu3 | 7 | -77.786613 | 7.816741 |
1,547 | 3,290,170 | Pa4Pu3 | 7 | -77.786578 | 7.816776 |
1,548 | 3,290,055 | B3Tc4 | 7 | -62.517849 | -2.490544 |
1,549 | 3,290,055 | B3Tc4 | 7 | -62.516677 | -2.489372 |
1,550 | 3,299,048 | Pu2Zr10 | 12 | -113.595695 | 3.759638 |
1,551 | 3,299,048 | Pu2Zr10 | 12 | -113.459126 | 3.896207 |
1,552 | 3,299,048 | Pu2Zr10 | 12 | -113.327006 | 4.028326 |
1,553 | 3,299,048 | Pu2Zr10 | 12 | -113.187867 | 4.167466 |
1,554 | 3,299,048 | Pu2Zr10 | 12 | -113.059896 | 4.295437 |
1,555 | 3,299,048 | Pu2Zr10 | 12 | -112.849447 | 4.505885 |
1,556 | 3,291,580 | Pa14Pu6 | 20 | -216.578182 | 17.64902 |
1,557 | 3,291,580 | Pa14Pu6 | 20 | -216.360467 | 17.866735 |
1,558 | 3,291,580 | Pa14Pu6 | 20 | -216.04399 | 18.183212 |
1,559 | 3,291,580 | Pa14Pu6 | 20 | -215.665114 | 18.562088 |
1,560 | 3,291,580 | Pa14Pu6 | 20 | -215.421012 | 18.806191 |
1,561 | 3,291,580 | Pa14Pu6 | 20 | -214.816402 | 19.4108 |
1,562 | 3,287,458 | Hg6Pu4 | 10 | -55.567746 | 3.052585 |
1,563 | 3,287,458 | Hg6Pu4 | 10 | -55.575586 | 3.044745 |
1,564 | 3,299,714 | PuSn7 | 8 | -43.138591 | -0.011947 |
1,565 | 3,299,714 | PuSn7 | 8 | -43.353147 | -0.226503 |
1,566 | 3,299,714 | PuSn7 | 8 | -43.211285 | -0.084641 |
1,567 | 3,299,714 | PuSn7 | 8 | -42.831082 | 0.295562 |
1,568 | 3,299,714 | PuSn7 | 8 | -39.260573 | 3.866071 |
1,569 | 3,299,714 | PuSn7 | 8 | -8.04507 | 35.081574 |
1,570 | 3,299,714 | PuSn7 | 8 | -37.720606 | 5.406038 |
1,571 | 3,299,714 | PuSn7 | 8 | -28.96786 | 14.158784 |
1,572 | 3,299,714 | PuSn7 | 8 | -23.216586 | 19.910058 |
1,573 | 3,298,738 | Fe2Pd10 | 12 | -67.982627 | 3.008251 |
1,574 | 3,298,738 | Fe2Pd10 | 12 | -67.830215 | 3.160663 |
1,575 | 3,298,738 | Fe2Pd10 | 12 | -67.840899 | 3.14998 |
1,576 | 3,286,341 | Pd13Pu2 | 15 | -94.574866 | 6.514764 |
1,577 | 3,286,341 | Pd13Pu2 | 15 | -94.419597 | 6.670033 |
1,578 | 3,286,341 | Pd13Pu2 | 15 | -94.364127 | 6.725503 |
1,579 | 3,292,508 | Pu5Ru4 | 9 | -108.470659 | 0.802623 |
1,580 | 3,292,508 | Pu5Ru4 | 9 | -108.368749 | 0.904533 |
1,581 | 3,292,508 | Pu5Ru4 | 9 | -107.984891 | 1.28839 |
1,582 | 3,292,508 | Pu5Ru4 | 9 | -107.900607 | 1.372675 |
1,583 | 3,294,855 | Pu2Tc | 3 | -38.441427 | 0.382741 |
1,584 | 3,294,855 | Pu2Tc | 3 | -38.441427 | 0.382741 |
1,585 | 3,296,991 | Cd6Pu2 | 8 | -33.885021 | 0.0318 |
1,586 | 3,296,991 | Cd6Pu2 | 8 | -33.804786 | 0.112036 |
1,587 | 3,296,991 | Cd6Pu2 | 8 | -33.695582 | 0.22124 |
1,588 | 3,296,991 | Cd6Pu2 | 8 | -32.613105 | 1.303716 |
1,589 | 3,294,782 | Ge2Pu4 | 6 | -65.903942 | 2.330372 |
1,590 | 3,294,782 | Ge2Pu4 | 6 | -65.828361 | 2.405953 |
1,591 | 3,294,782 | Ge2Pu4 | 6 | -65.733203 | 2.501111 |
1,592 | 3,299,429 | Pt6Pu | 7 | -43.851728 | 10.294685 |
1,593 | 3,299,429 | Pt6Pu | 7 | -44.044479 | 10.101934 |
1,594 | 3,299,429 | Pt6Pu | 7 | -43.954678 | 10.191736 |
1,595 | 3,299,429 | Pt6Pu | 7 | -42.519497 | 11.626916 |
1,596 | 3,299,429 | Pt6Pu | 7 | -38.181295 | 15.965118 |
1,597 | 3,299,429 | Pt6Pu | 7 | -35.86014 | 18.286274 |
1,598 | 3,299,429 | Pt6Pu | 7 | -23.054468 | 31.091945 |
1,599 | 3,299,429 | Pt6Pu | 7 | -30.673207 | 23.473206 |
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