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 |
|---|---|---|---|---|---|
9,500 | 3,297,877 | Rh2Y8 | 10 | -69.904674 | -3.268113 |
9,501 | 3,286,304 | Mn2Zn13 | 15 | -31.711687 | 2.311301 |
9,502 | 3,286,304 | Mn2Zn13 | 15 | -31.358952 | 2.664036 |
9,503 | 3,293,674 | Te2Tl2 | 4 | -11.52933 | 0.566401 |
9,504 | 3,293,674 | Te2Tl2 | 4 | -11.521173 | 0.574558 |
9,505 | 3,287,635 | Te12Tl8 | 20 | -58.401936 | 5.67228 |
9,506 | 3,287,635 | Te12Tl8 | 20 | -58.362927 | 5.711289 |
9,507 | 3,297,912 | Te2Tl8 | 10 | -25.873928 | -1.027942 |
9,508 | 3,297,912 | Te2Tl8 | 10 | -25.810282 | -0.964296 |
9,509 | 3,299,768 | AlLi7 | 8 | -17.454053 | 3.017945 |
9,510 | 3,299,768 | AlLi7 | 8 | -17.351955 | 3.120042 |
9,511 | 3,299,768 | AlLi7 | 8 | -17.244047 | 3.22795 |
9,512 | 3,288,140 | Hf6S4 | 10 | -85.669332 | -3.001188 |
9,513 | 3,288,140 | Hf6S4 | 10 | -85.666283 | -2.998139 |
9,514 | 3,288,374 | Hf10S4 | 14 | -126.707228 | -3.487391 |
9,515 | 3,288,374 | Hf10S4 | 14 | -126.704095 | -3.484258 |
9,516 | 3,295,211 | Hf2S | 3 | -27.047418 | -1.31142 |
9,517 | 3,295,211 | Hf2S | 3 | -27.006446 | -1.270449 |
9,518 | 3,295,211 | Hf2S | 3 | -25.27043 | 0.465567 |
9,519 | 3,295,211 | Hf2S | 3 | -25.078084 | 0.657914 |
9,520 | 3,297,911 | Hf8S2 | 10 | -93.405683 | -1.381996 |
9,521 | 3,297,911 | Hf8S2 | 10 | -93.403607 | -1.37992 |
9,522 | 3,297,085 | Hf2S6 | 8 | -52.679497 | 0.35726 |
9,523 | 3,297,085 | Hf2S6 | 8 | -52.676732 | 0.360024 |
9,524 | 3,299,956 | Er7Sm | 8 | -36.439583 | -0.600819 |
9,525 | 3,299,956 | Er7Sm | 8 | -36.435667 | -0.596902 |
9,526 | 3,298,690 | AlLi5 | 6 | -13.680904 | 2.124054 |
9,527 | 3,298,690 | AlLi5 | 6 | -13.615107 | 2.189852 |
9,528 | 3,287,799 | Cd3Ce2 | 5 | -15.390422 | 0.525333 |
9,529 | 3,287,799 | Cd3Ce2 | 5 | -15.387255 | 0.5285 |
9,530 | 3,296,950 | Sb6U2 | 8 | -47.669852 | 2.488822 |
9,531 | 3,296,950 | Sb6U2 | 8 | -47.627062 | 2.531612 |
9,532 | 3,296,871 | La2Pt6 | 8 | -52.913607 | -2.997782 |
9,533 | 3,296,871 | La2Pt6 | 8 | -52.899038 | -2.983212 |
9,534 | 3,295,364 | Rh2S4 | 6 | -33.429381 | 3.853004 |
9,535 | 3,295,364 | Rh2S4 | 6 | -33.423197 | 3.859189 |
9,536 | 3,299,511 | Au6Sm | 7 | -18.799395 | 5.595813 |
9,537 | 3,299,511 | Au6Sm | 7 | -18.759384 | 5.635824 |
9,538 | 3,299,306 | ZnZr5 | 6 | -44.399248 | 1.046172 |
9,539 | 3,299,306 | ZnZr5 | 6 | -44.495006 | 0.950414 |
9,540 | 3,299,306 | ZnZr5 | 6 | -44.345851 | 1.099569 |
9,541 | 3,299,306 | ZnZr5 | 6 | -44.274909 | 1.170512 |
9,542 | 3,299,306 | ZnZr5 | 6 | -44.21422 | 1.2312 |
9,543 | 3,299,306 | ZnZr5 | 6 | -43.854724 | 1.590696 |
9,544 | 3,299,306 | ZnZr5 | 6 | -28.558683 | 16.886737 |
9,545 | 3,299,306 | ZnZr5 | 6 | -42.609113 | 2.836307 |
9,546 | 3,299,306 | ZnZr5 | 6 | -42.392749 | 3.052671 |
9,547 | 3,299,306 | ZnZr5 | 6 | -27.604717 | 17.840703 |
9,548 | 3,299,306 | ZnZr5 | 6 | -18.708625 | 26.736796 |
9,549 | 3,294,826 | ZnZr2 | 3 | -17.802719 | 1.15404 |
9,550 | 3,294,826 | ZnZr2 | 3 | -17.844574 | 1.112185 |
9,551 | 3,294,826 | ZnZr2 | 3 | -17.541974 | 1.414785 |
9,552 | 3,294,826 | ZnZr2 | 3 | -16.934709 | 2.02205 |
9,553 | 3,294,826 | ZnZr2 | 3 | -16.733094 | 2.223665 |
9,554 | 3,294,826 | ZnZr2 | 3 | -10.520982 | 8.435777 |
9,555 | 3,294,826 | ZnZr2 | 3 | -7.504592 | 11.452166 |
9,556 | 3,290,099 | N3Ti4 | 7 | -67.172519 | -6.33729 |
9,557 | 3,290,099 | N3Ti4 | 7 | -67.163083 | -6.327855 |
9,558 | 3,298,417 | Pa8Pt2 | 10 | -89.8312 | 7.401631 |
9,559 | 3,298,417 | Pa8Pt2 | 10 | -89.831188 | 7.401643 |
9,560 | 3,295,980 | Co2Pd | 3 | -19.187407 | -0.185271 |
9,561 | 3,295,980 | Co2Pd | 3 | -19.114918 | -0.112782 |
9,562 | 3,295,980 | Co2Pd | 3 | -19.132685 | -0.130549 |
9,563 | 3,287,628 | Pa8Pt12 | 20 | -163.822617 | -0.562259 |
9,564 | 3,287,628 | Pa8Pt12 | 20 | -163.826547 | -0.56619 |
9,565 | 3,297,765 | CoPd4 | 5 | -27.894316 | 0.9994 |
9,566 | 3,297,765 | CoPd4 | 5 | -27.86305 | 1.030666 |
9,567 | 3,293,717 | Mo2V2 | 4 | -39.081453 | -1.843222 |
9,568 | 3,293,717 | Mo2V2 | 4 | -39.03732 | -1.799089 |
9,569 | 3,293,717 | Mo2V2 | 4 | -39.057062 | -1.818831 |
9,570 | 3,292,058 | Ag5Zn4 | 9 | -19.595176 | -2.784716 |
9,571 | 3,292,058 | Ag5Zn4 | 9 | -19.595779 | -2.78532 |
9,572 | 3,288,540 | Rh4Sc10 | 14 | -101.16745 | -4.839586 |
9,573 | 3,288,540 | Rh4Sc10 | 14 | -101.163109 | -4.835245 |
9,574 | 3,297,303 | Ag2Zn8 | 10 | -15.779732 | -0.75058 |
9,575 | 3,297,303 | Ag2Zn8 | 10 | -15.894242 | -0.86509 |
9,576 | 3,297,303 | Ag2Zn8 | 10 | -15.78412 | -0.754968 |
9,577 | 3,297,303 | Ag2Zn8 | 10 | -15.544291 | -0.515139 |
9,578 | 3,297,303 | Ag2Zn8 | 10 | -15.145794 | -0.116642 |
9,579 | 3,297,303 | Ag2Zn8 | 10 | -14.415657 | 0.613495 |
9,580 | 3,297,303 | Ag2Zn8 | 10 | -11.780778 | 3.248374 |
9,581 | 3,298,009 | Rh2Sc8 | 10 | -68.708032 | -0.910808 |
9,582 | 3,298,009 | Rh2Sc8 | 10 | -68.960779 | -1.163554 |
9,583 | 3,298,009 | Rh2Sc8 | 10 | -68.852776 | -1.055552 |
9,584 | 3,298,009 | Rh2Sc8 | 10 | -68.690372 | -0.893148 |
9,585 | 3,298,009 | Rh2Sc8 | 10 | -68.577657 | -0.780432 |
9,586 | 3,298,009 | Rh2Sc8 | 10 | -68.298363 | -0.501139 |
9,587 | 3,298,009 | Rh2Sc8 | 10 | -68.036877 | -0.239652 |
9,588 | 3,298,009 | Rh2Sc8 | 10 | -66.999398 | 0.797827 |
9,589 | 3,298,009 | Rh2Sc8 | 10 | -47.045857 | 20.751368 |
9,590 | 3,298,009 | Rh2Sc8 | 10 | -59.186359 | 8.610865 |
9,591 | 3,298,009 | Rh2Sc8 | 10 | -59.779153 | 8.018071 |
9,592 | 3,298,009 | Rh2Sc8 | 10 | -41.619688 | 26.177536 |
9,593 | 3,294,178 | Ce2O2 | 4 | -32.793707 | -4.111444 |
9,594 | 3,294,178 | Ce2O2 | 4 | -32.774548 | -4.092285 |
9,595 | 3,296,500 | Ce2F6 | 8 | -54.922223 | -10.699976 |
9,596 | 3,296,500 | Ce2F6 | 8 | -54.796846 | -10.574599 |
9,597 | 3,296,500 | Ce2F6 | 8 | -54.654397 | -10.43215 |
9,598 | 3,296,500 | Ce2F6 | 8 | -54.518036 | -10.29579 |
9,599 | 3,287,112 | Nd8S12 | 20 | -128.942346 | -25.571686 |
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