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 |
|---|---|---|---|---|---|
4,600 | 3,299,569 | CdLi6 | 7 | -12.451973 | 2.358649 |
4,601 | 3,299,551 | BaMg6 | 7 | -7.433741 | 5.63255 |
4,602 | 3,299,551 | BaMg6 | 7 | -7.379204 | 5.687087 |
4,603 | 3,294,437 | BaMg12 | 13 | -21.59812 | 1.894011 |
4,604 | 3,294,437 | BaMg12 | 13 | -21.534593 | 1.957538 |
4,605 | 3,298,047 | Ba8Mg2 | 10 | -17.973248 | 6.625651 |
4,606 | 3,298,047 | Ba8Mg2 | 10 | -17.965554 | 6.633345 |
4,607 | 3,296,438 | Ba3Mg | 4 | -7.423468 | 2.235529 |
4,608 | 3,296,438 | Ba3Mg | 4 | -7.419949 | 2.239048 |
4,609 | 3,290,270 | Nb4Sn3 | 7 | -53.260324 | -0.842131 |
4,610 | 3,290,270 | Nb4Sn3 | 7 | -53.257521 | -0.839328 |
4,611 | 3,289,441 | Bi4Ti3 | 7 | -39.772538 | 1.130536 |
4,612 | 3,289,441 | Bi4Ti3 | 7 | -39.770191 | 1.132883 |
4,613 | 3,300,473 | BiTi8 | 9 | -67.443175 | 3.382567 |
4,614 | 3,300,473 | BiTi8 | 9 | -67.435227 | 3.390516 |
4,615 | 3,293,641 | Bi2Ti2 | 4 | -23.811072 | 0.819773 |
4,616 | 3,293,641 | Bi2Ti2 | 4 | -23.766966 | 0.863879 |
4,617 | 3,286,240 | Bi2Ti13 | 15 | -103.994573 | 12.581061 |
4,618 | 3,286,240 | Bi2Ti13 | 15 | -103.977313 | 12.598321 |
4,619 | 3,291,138 | Au7Cd3 | 10 | -27.061039 | -1.622666 |
4,620 | 3,291,138 | Au7Cd3 | 10 | -27.06043 | -1.622057 |
4,621 | 3,295,962 | Bi4Ca8 | 12 | -39.710735 | -2.345186 |
4,622 | 3,295,962 | Bi4Ca8 | 12 | -39.70856 | -2.343012 |
4,623 | 3,297,589 | Bi8Ca2 | 10 | -36.914602 | 0.124424 |
4,624 | 3,297,589 | Bi8Ca2 | 10 | -36.914546 | 0.124479 |
4,625 | 3,298,458 | Ag16Pb4 | 20 | -56.950195 | -5.562636 |
4,626 | 3,298,458 | Ag16Pb4 | 20 | -56.874464 | -5.486905 |
4,627 | 3,287,003 | Pb3Pd2 | 5 | -22.388059 | -0.653527 |
4,628 | 3,287,003 | Pb3Pd2 | 5 | -22.388359 | -0.653826 |
4,629 | 3,287,971 | N4Sr6 | 10 | -48.348571 | 2.182576 |
4,630 | 3,287,971 | N4Sr6 | 10 | -48.322488 | 2.208658 |
4,631 | 3,296,770 | N3Sr | 4 | -26.155851 | 3.577709 |
4,632 | 3,296,770 | N3Sr | 4 | -26.114248 | 3.619311 |
4,633 | 3,296,770 | N3Sr | 4 | -26.052905 | 3.680655 |
4,634 | 3,296,770 | N3Sr | 4 | -25.950982 | 3.782578 |
4,635 | 3,296,770 | N3Sr | 4 | -26.027559 | 3.706 |
4,636 | 3,296,770 | N3Sr | 4 | -25.963959 | 3.769601 |
4,637 | 3,296,770 | N3Sr | 4 | -25.815004 | 3.918556 |
4,638 | 3,296,770 | N3Sr | 4 | -25.7709 | 3.96266 |
4,639 | 3,296,770 | N3Sr | 4 | -25.704993 | 4.028567 |
4,640 | 3,296,770 | N3Sr | 4 | -25.661946 | 4.071614 |
4,641 | 3,296,770 | N3Sr | 4 | -25.626071 | 4.107489 |
4,642 | 3,288,712 | N4Sr10 | 14 | -55.387311 | 4.475036 |
4,643 | 3,288,712 | N4Sr10 | 14 | -55.244576 | 4.617771 |
4,644 | 3,288,712 | N4Sr10 | 14 | -55.078401 | 4.783945 |
4,645 | 3,288,712 | N4Sr10 | 14 | -55.016666 | 4.84568 |
4,646 | 3,295,322 | Ba4Li2 | 6 | -10.24945 | 4.979399 |
4,647 | 3,295,322 | Ba4Li2 | 6 | -10.16242 | 5.066429 |
4,648 | 3,295,322 | Ba4Li2 | 6 | -10.231438 | 4.997411 |
4,649 | 3,295,322 | Ba4Li2 | 6 | -10.183835 | 5.045013 |
4,650 | 3,295,322 | Ba4Li2 | 6 | -10.123605 | 5.105244 |
4,651 | 3,295,322 | Ba4Li2 | 6 | -9.982668 | 5.246181 |
4,652 | 3,295,322 | Ba4Li2 | 6 | -9.226718 | 6.002131 |
4,653 | 3,295,322 | Ba4Li2 | 6 | -7.612437 | 7.616412 |
4,654 | 3,295,322 | Ba4Li2 | 6 | -4.899994 | 10.328855 |
4,655 | 3,295,322 | Ba4Li2 | 6 | -3.902955 | 11.325894 |
4,656 | 3,294,196 | Nb6Sn6 | 12 | -85.570252 | -0.815087 |
4,657 | 3,294,196 | Nb6Sn6 | 12 | -85.564832 | -0.809668 |
4,658 | 3,286,275 | Nb13Sn2 | 15 | -129.287398 | 9.411046 |
4,659 | 3,286,275 | Nb13Sn2 | 15 | -129.286136 | 9.412308 |
4,660 | 3,287,581 | Nb12Sn8 | 20 | -153.226959 | -0.057628 |
4,661 | 3,287,581 | Nb12Sn8 | 20 | -153.708947 | -0.539617 |
4,662 | 3,287,581 | Nb12Sn8 | 20 | -153.477663 | -0.308332 |
4,663 | 3,287,581 | Nb12Sn8 | 20 | -152.842126 | 0.327204 |
4,664 | 3,287,581 | Nb12Sn8 | 20 | -153.048543 | 0.120788 |
4,665 | 3,287,581 | Nb12Sn8 | 20 | -120.134949 | 33.034381 |
4,666 | 3,287,581 | Nb12Sn8 | 20 | -83.71659 | 69.45274 |
4,667 | 3,297,742 | Ag2Cl8 | 10 | -21.292719 | 9.951751 |
4,668 | 3,297,742 | Ag2Cl8 | 10 | -21.193634 | 10.050837 |
4,669 | 3,292,895 | Ag5Cl6 | 11 | -29.942837 | 1.624414 |
4,670 | 3,292,895 | Ag5Cl6 | 11 | -29.935573 | 1.631678 |
4,671 | 3,299,241 | Ba10Li2 | 12 | -21.737755 | 9.333808 |
4,672 | 3,299,241 | Ba10Li2 | 12 | -21.737474 | 9.334089 |
4,673 | 3,297,148 | Ba3Li | 4 | -7.564328 | 2.690549 |
4,674 | 3,297,148 | Ba3Li | 4 | -7.559625 | 2.695252 |
4,675 | 3,290,740 | Ba5Li3 | 8 | -15.061013 | 5.141808 |
4,676 | 3,290,740 | Ba5Li3 | 8 | -15.040186 | 5.162635 |
4,677 | 3,295,779 | C4Tb2 | 6 | -47.317136 | -5.458186 |
4,678 | 3,295,779 | C4Tb2 | 6 | -47.314338 | -5.455388 |
4,679 | 3,289,783 | Al4Sr3 | 7 | -21.35761 | 2.190231 |
4,680 | 3,289,783 | Al4Sr3 | 7 | -21.356978 | 2.190863 |
4,681 | 3,296,925 | Al6Sr2 | 8 | -27.100858 | 2.388904 |
4,682 | 3,296,925 | Al6Sr2 | 8 | -27.100599 | 2.389163 |
4,683 | 3,299,208 | AlNd5 | 6 | -27.659704 | 0.133181 |
4,684 | 3,299,208 | AlNd5 | 6 | -27.659631 | 0.133255 |
4,685 | 3,290,238 | Al6Nd8 | 14 | -64.195264 | -1.522262 |
4,686 | 3,290,238 | Al6Nd8 | 14 | -64.195101 | -1.522099 |
4,687 | 3,287,497 | Os8Pa12 | 20 | -208.863916 | 0.847364 |
4,688 | 3,287,497 | Os8Pa12 | 20 | -208.86484 | 0.84644 |
4,689 | 3,294,040 | Br2Cl2 | 4 | -6.843995 | 5.507456 |
4,690 | 3,294,040 | Br2Cl2 | 4 | -6.803334 | 5.548117 |
4,691 | 3,294,040 | Br2Cl2 | 4 | -6.798726 | 5.552725 |
4,692 | 3,294,591 | La2Pr4 | 6 | -28.270215 | 0.897195 |
4,693 | 3,294,591 | La2Pr4 | 6 | -28.269795 | 0.897614 |
4,694 | 3,299,068 | KPb5 | 6 | -19.785552 | -0.586766 |
4,695 | 3,299,068 | KPb5 | 6 | -19.792912 | -0.594126 |
4,696 | 3,289,124 | La2Pr7 | 9 | -42.934273 | 0.384212 |
4,697 | 3,289,124 | La2Pr7 | 9 | -42.933426 | 0.385059 |
4,698 | 3,299,232 | Ag2Pb10 | 12 | -41.968379 | -1.810374 |
4,699 | 3,299,232 | Ag2Pb10 | 12 | -41.978041 | -1.820036 |
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