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 |
|---|---|---|---|---|---|
2,500 | 3,296,771 | CaN3 | 4 | -26.117477 | 3.975574 |
2,501 | 3,296,771 | CaN3 | 4 | -26.055617 | 4.037434 |
2,502 | 3,296,771 | CaN3 | 4 | -26.024656 | 4.068395 |
2,503 | 3,292,851 | Hg6S5 | 11 | -21.610561 | 6.19094 |
2,504 | 3,292,851 | Hg6S5 | 11 | -21.609934 | 6.191568 |
2,505 | 3,285,698 | F13P2 | 15 | -64.633308 | 14.187407 |
2,506 | 3,285,698 | F13P2 | 15 | -64.374769 | 14.445945 |
2,507 | 3,285,698 | F13P2 | 15 | -64.192159 | 14.628556 |
2,508 | 3,285,698 | F13P2 | 15 | -63.617068 | 15.203647 |
2,509 | 3,285,698 | F13P2 | 15 | -63.319377 | 15.501338 |
2,510 | 3,285,698 | F13P2 | 15 | -63.474888 | 15.345827 |
2,511 | 3,285,698 | F13P2 | 15 | -62.927298 | 15.893417 |
2,512 | 3,285,698 | F13P2 | 15 | -62.718519 | 16.102196 |
2,513 | 3,285,698 | F13P2 | 15 | -62.391605 | 16.42911 |
2,514 | 3,285,702 | F13V2 | 15 | -67.941918 | 16.313927 |
2,515 | 3,285,702 | F13V2 | 15 | -67.925889 | 16.329956 |
2,516 | 3,297,861 | F8Zr2 | 10 | -68.280182 | -9.641067 |
2,517 | 3,297,861 | F8Zr2 | 10 | -68.143 | -9.503885 |
2,518 | 3,297,861 | F8Zr2 | 10 | -68.005789 | -9.366674 |
2,519 | 3,297,861 | F8Zr2 | 10 | -67.778154 | -9.139039 |
2,520 | 3,297,861 | F8Zr2 | 10 | -67.745816 | -9.106701 |
2,521 | 3,288,127 | O6Sb4 | 10 | -59.070333 | 4.040247 |
2,522 | 3,288,127 | O6Sb4 | 10 | -58.96363 | 4.14695 |
2,523 | 3,288,127 | O6Sb4 | 10 | -58.792508 | 4.318072 |
2,524 | 3,288,127 | O6Sb4 | 10 | -58.681132 | 4.429448 |
2,525 | 3,288,127 | O6Sb4 | 10 | -58.544931 | 4.565649 |
2,526 | 3,288,127 | O6Sb4 | 10 | -58.437584 | 4.672996 |
2,527 | 3,288,127 | O6Sb4 | 10 | -58.330505 | 4.780075 |
2,528 | 3,288,127 | O6Sb4 | 10 | -58.232182 | 4.878398 |
2,529 | 3,287,736 | Ca9Sb6 | 15 | -57.628418 | -7.109529 |
2,530 | 3,287,736 | Ca9Sb6 | 15 | -57.612894 | -7.094005 |
2,531 | 3,285,801 | H2Mn13 | 15 | -124.744983 | -6.839576 |
2,532 | 3,285,801 | H2Mn13 | 15 | -124.564437 | -6.65903 |
2,533 | 3,285,801 | H2Mn13 | 15 | -124.129629 | -6.224222 |
2,534 | 3,285,801 | H2Mn13 | 15 | -124.300807 | -6.3954 |
2,535 | 3,286,958 | H4Pd6 | 10 | -45.277803 | 0.781772 |
2,536 | 3,286,958 | H4Pd6 | 10 | -45.241484 | 0.818091 |
2,537 | 3,290,932 | H10Pd6 | 16 | -63.239742 | 2.042387 |
2,538 | 3,290,932 | H10Pd6 | 16 | -63.158492 | 2.123636 |
2,539 | 3,287,262 | H12Hf8 | 20 | -121.484499 | -1.936009 |
2,540 | 3,287,262 | H12Hf8 | 20 | -121.444726 | -1.896236 |
2,541 | 3,285,639 | H2Pt13 | 15 | -84.54874 | 7.694563 |
2,542 | 3,285,639 | H2Pt13 | 15 | -84.552277 | 7.691025 |
2,543 | 3,296,288 | H4Pd12 | 16 | -74.422306 | 4.881809 |
2,544 | 3,296,288 | H4Pd12 | 16 | -74.368922 | 4.935193 |
2,545 | 3,287,705 | H6Mg4 | 10 | -26.687256 | -0.514144 |
2,546 | 3,287,705 | H6Mg4 | 10 | -26.61701 | -0.443897 |
2,547 | 3,289,827 | H8Li6 | 14 | -39.117019 | 0.51417 |
2,548 | 3,289,827 | H8Li6 | 14 | -38.943673 | 0.687516 |
2,549 | 3,297,015 | H2Sr6 | 8 | -18.126244 | 2.278073 |
2,550 | 3,297,015 | H2Sr6 | 8 | -18.115276 | 2.289042 |
2,551 | 3,292,710 | H5Ti6 | 11 | -67.399454 | -1.228957 |
2,552 | 3,292,710 | H5Ti6 | 11 | -67.398103 | -1.227606 |
2,553 | 3,285,799 | H2Ni13 | 15 | -81.819601 | -1.516586 |
2,554 | 3,285,799 | H2Ni13 | 15 | -81.516232 | -1.213217 |
2,555 | 3,285,799 | H2Ni13 | 15 | -81.327015 | -1.024 |
2,556 | 3,288,180 | H4Ti10 | 14 | -94.542951 | 1.858256 |
2,557 | 3,288,180 | H4Ti10 | 14 | -94.545538 | 1.855669 |
2,558 | 3,297,735 | H8B2 | 10 | -38.148007 | 1.461939 |
2,559 | 3,297,735 | H8B2 | 10 | -38.047562 | 1.562384 |
2,560 | 3,297,735 | H8B2 | 10 | -38.020886 | 1.58906 |
2,561 | 3,296,534 | H4Ni12 | 16 | -80.461077 | 0.565187 |
2,562 | 3,296,534 | H4Ni12 | 16 | -80.239742 | 0.786522 |
2,563 | 3,296,534 | H4Ni12 | 16 | -79.953236 | 1.073028 |
2,564 | 3,287,097 | H6Ni4 | 10 | -42.881972 | -0.922343 |
2,565 | 3,287,097 | H6Ni4 | 10 | -42.731799 | -0.77217 |
2,566 | 3,298,296 | HNi4 | 5 | -26.423215 | -0.48238 |
2,567 | 3,298,296 | HNi4 | 5 | -26.352206 | -0.411371 |
2,568 | 3,298,296 | HNi4 | 5 | -26.263825 | -0.32299 |
2,569 | 3,292,323 | H5Ni4 | 9 | -38.300011 | 0.455859 |
2,570 | 3,292,323 | H5Ni4 | 9 | -38.206364 | 0.549506 |
2,571 | 3,292,323 | H5Ni4 | 9 | -38.110782 | 0.645089 |
2,572 | 3,292,323 | H5Ni4 | 9 | -38.019819 | 0.736051 |
2,573 | 3,292,323 | H5Ni4 | 9 | -37.928089 | 0.827782 |
2,574 | 3,292,323 | H5Ni4 | 9 | -37.802311 | 0.95356 |
2,575 | 3,293,201 | H5Ni7 | 12 | -57.161623 | -1.352945 |
2,576 | 3,293,201 | H5Ni7 | 12 | -56.914936 | -1.106259 |
2,577 | 3,292,832 | H6Ni5 | 11 | -49.370678 | -1.726779 |
2,578 | 3,292,832 | H6Ni5 | 11 | -49.188439 | -1.544541 |
2,579 | 3,288,363 | H4Ni10 | 14 | -70.192442 | -0.534716 |
2,580 | 3,288,363 | H4Ni10 | 14 | -70.189772 | -0.532046 |
2,581 | 3,287,703 | H4Ni6 | 10 | -48.385703 | -1.465053 |
2,582 | 3,287,703 | H4Ni6 | 10 | -48.188309 | -1.267659 |
2,583 | 3,289,676 | H8Ni6 | 14 | -61.231449 | -1.495764 |
2,584 | 3,289,676 | H8Ni6 | 14 | -61.010972 | -1.275287 |
2,585 | 3,295,207 | H2Ni | 3 | -12.481623 | -0.389836 |
2,586 | 3,295,207 | H2Ni | 3 | -12.437034 | -0.345248 |
2,587 | 3,295,207 | H2Ni | 3 | -12.387242 | -0.295456 |
2,588 | 3,293,200 | H7Ni5 | 12 | -52.256112 | -1.408454 |
2,589 | 3,293,200 | H7Ni5 | 12 | -52.076328 | -1.228671 |
2,590 | 3,298,301 | HAc4 | 5 | -20.504069 | 0.530194 |
2,591 | 3,298,301 | HAc4 | 5 | -20.503595 | 0.530669 |
2,592 | 3,297,060 | H6Al2 | 8 | -27.434841 | 0.062433 |
2,593 | 3,297,060 | H6Al2 | 8 | -27.377034 | 0.12024 |
2,594 | 3,295,791 | H2Al | 3 | -9.498887 | 1.045991 |
2,595 | 3,295,791 | H2Al | 3 | -9.491253 | 1.053625 |
2,596 | 3,287,778 | H6Ba4 | 10 | -31.528096 | -1.743733 |
2,597 | 3,287,778 | H6Ba4 | 10 | -31.50555 | -1.721188 |
2,598 | 3,293,734 | H2Pt2 | 4 | -18.515298 | 1.097725 |
2,599 | 3,293,734 | H2Pt2 | 4 | -18.511937 | 1.101086 |
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