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 |
|---|---|---|---|---|---|
11,500 | 3,295,273 | NNd2 | 3 | -20.418224 | -1.822427 |
11,501 | 3,295,273 | NNd2 | 3 | -20.414076 | -1.81828 |
11,502 | 3,294,129 | Pb4Sm4 | 8 | -37.991479 | -5.097565 |
11,503 | 3,294,129 | Pb4Sm4 | 8 | -37.987514 | -5.0936 |
11,504 | 3,289,697 | Au3Zn4 | 7 | -16.233444 | -1.18147 |
11,505 | 3,289,697 | Au3Zn4 | 7 | -16.230458 | -1.178485 |
11,506 | 3,285,892 | Au2Zn13 | 15 | -21.956728 | 1.486984 |
11,507 | 3,285,892 | Au2Zn13 | 15 | -21.927597 | 1.516115 |
11,508 | 3,288,459 | Au4Zn10 | 14 | -27.89381 | -1.768807 |
11,509 | 3,288,459 | Au4Zn10 | 14 | -27.879637 | -1.754634 |
11,510 | 3,296,928 | N6Rb2 | 8 | -52.883271 | 4.693831 |
11,511 | 3,296,928 | N6Rb2 | 8 | -52.794253 | 4.78285 |
11,512 | 3,296,928 | N6Rb2 | 8 | -52.670817 | 4.906286 |
11,513 | 3,296,045 | Au12Zn4 | 16 | -45.831944 | -1.195867 |
11,514 | 3,296,045 | Au12Zn4 | 16 | -45.833446 | -1.197369 |
11,515 | 3,289,525 | Au8Zn6 | 14 | -36.445904 | -2.363015 |
11,516 | 3,289,525 | Au8Zn6 | 14 | -36.443855 | -2.360966 |
11,517 | 3,292,922 | Au6Zn5 | 11 | -27.71797 | -1.506978 |
11,518 | 3,292,922 | Au6Zn5 | 11 | -27.71548 | -1.504487 |
11,519 | 3,293,248 | Au7Zn5 | 12 | -31.105561 | -1.607446 |
11,520 | 3,293,248 | Au7Zn5 | 12 | -31.104629 | -1.606514 |
11,521 | 3,289,254 | Au3Zn13 | 16 | -27.599758 | -0.868924 |
11,522 | 3,289,254 | Au3Zn13 | 16 | -27.577875 | -0.84704 |
11,523 | 3,292,095 | Au5Zn4 | 9 | -22.993883 | -1.367664 |
11,524 | 3,292,095 | Au5Zn4 | 9 | -22.992879 | -1.366661 |
11,525 | 3,292,582 | N4Zr5 | 9 | -86.902271 | -6.220155 |
11,526 | 3,292,582 | N4Zr5 | 9 | -86.890226 | -6.20811 |
11,527 | 3,297,462 | KTl4 | 5 | -10.852251 | -0.908327 |
11,528 | 3,297,462 | KTl4 | 5 | -10.860277 | -0.916353 |
11,529 | 3,289,023 | K4Tl14 | 18 | -38.526837 | -3.001226 |
11,530 | 3,289,023 | K4Tl14 | 18 | -38.553939 | -3.028328 |
11,531 | 3,288,499 | Au4Dy10 | 14 | -66.252151 | -8.242916 |
11,532 | 3,288,499 | Au4Dy10 | 14 | -66.239255 | -8.230021 |
11,533 | 3,287,658 | Au12Dy8 | 20 | -89.254202 | -13.920135 |
11,534 | 3,287,658 | Au12Dy8 | 20 | -89.207135 | -13.873069 |
11,535 | 3,299,530 | Fe6Ta | 7 | -49.513335 | 8.963299 |
11,536 | 3,299,530 | Fe6Ta | 7 | -49.435926 | 9.040708 |
11,537 | 3,299,530 | Fe6Ta | 7 | -49.391232 | 9.085401 |
11,538 | 3,285,469 | Hg13Sn2 | 15 | -10.135944 | -0.880502 |
11,539 | 3,285,469 | Hg13Sn2 | 15 | -10.128593 | -0.873151 |
11,540 | 3,298,629 | Hg5Sn | 6 | -5.169213 | -0.666678 |
11,541 | 3,298,629 | Hg5Sn | 6 | -5.110757 | -0.608222 |
11,542 | 3,299,004 | HgSn5 | 6 | -19.974661 | 0.535044 |
11,543 | 3,299,004 | HgSn5 | 6 | -19.974995 | 0.53471 |
11,544 | 3,294,987 | Ac8Rh4 | 12 | -68.947654 | -2.403087 |
11,545 | 3,294,987 | Ac8Rh4 | 12 | -68.942556 | -2.39799 |
11,546 | 3,297,786 | Ba8N2 | 10 | -33.575395 | 5.815397 |
11,547 | 3,297,786 | Ba8N2 | 10 | -33.464895 | 5.925898 |
11,548 | 3,297,786 | Ba8N2 | 10 | -33.318031 | 6.072761 |
11,549 | 3,297,786 | Ba8N2 | 10 | -33.15252 | 6.238273 |
11,550 | 3,297,786 | Ba8N2 | 10 | -33.002453 | 6.38834 |
11,551 | 3,297,786 | Ba8N2 | 10 | -32.879423 | 6.51137 |
11,552 | 3,294,692 | DyHo2 | 3 | -13.727407 | -0.340004 |
11,553 | 3,294,692 | DyHo2 | 3 | -13.726274 | -0.338871 |
11,554 | 3,293,223 | Ag7Li5 | 12 | -31.527537 | -3.592143 |
11,555 | 3,293,223 | Ag7Li5 | 12 | -31.49664 | -3.561246 |
11,556 | 3,291,682 | Ag8Li3 | 11 | -27.109843 | -1.517517 |
11,557 | 3,291,682 | Ag8Li3 | 11 | -27.105953 | -1.513628 |
11,558 | 3,295,868 | As8Ge4 | 12 | -53.674524 | 7.667297 |
11,559 | 3,295,868 | As8Ge4 | 12 | -53.674369 | 7.667452 |
11,560 | 3,294,957 | IrPm2 | 3 | -20.043308 | -1.526702 |
11,561 | 3,294,957 | IrPm2 | 3 | -20.041793 | -1.525186 |
11,562 | 3,291,839 | Bi3Pm8 | 11 | -51.770226 | -1.694852 |
11,563 | 3,291,839 | Bi3Pm8 | 11 | -51.765976 | -1.690602 |
11,564 | 3,288,524 | As4Nb10 | 14 | -123.674477 | -2.712181 |
11,565 | 3,288,524 | As4Nb10 | 14 | -123.676911 | -2.714615 |
11,566 | 3,287,155 | As8Nb12 | 20 | -169.112016 | -7.512311 |
11,567 | 3,287,155 | As8Nb12 | 20 | -169.113815 | -7.514111 |
11,568 | 3,294,197 | As6Nb6 | 12 | -95.687497 | -4.609552 |
11,569 | 3,294,197 | As6Nb6 | 12 | -95.688545 | -4.610601 |
11,570 | 3,287,928 | As6Nb4 | 10 | -71.844818 | -0.848096 |
11,571 | 3,287,928 | As6Nb4 | 10 | -71.844948 | -0.848226 |
11,572 | 3,299,643 | GePd7 | 8 | -42.504648 | 1.338011 |
11,573 | 3,299,643 | GePd7 | 8 | -42.507862 | 1.334797 |
11,574 | 3,287,667 | Ge4Pd6 | 10 | -53.284821 | 0.189169 |
11,575 | 3,287,667 | Ge4Pd6 | 10 | -53.287225 | 0.186766 |
11,576 | 3,297,797 | Ge2Pd8 | 10 | -54.170316 | 0.270463 |
11,577 | 3,297,797 | Ge2Pd8 | 10 | -54.037231 | 0.403548 |
11,578 | 3,297,797 | Ge2Pd8 | 10 | -53.934453 | 0.506326 |
11,579 | 3,297,797 | Ge2Pd8 | 10 | -53.805969 | 0.63481 |
11,580 | 3,297,797 | Ge2Pd8 | 10 | -53.681967 | 0.758812 |
11,581 | 3,297,797 | Ge2Pd8 | 10 | -53.56883 | 0.871948 |
11,582 | 3,297,797 | Ge2Pd8 | 10 | -53.50169 | 0.939088 |
11,583 | 3,296,268 | O4Rb12 | 16 | -42.237401 | 4.806137 |
11,584 | 3,296,268 | O4Rb12 | 16 | -42.064648 | 4.97889 |
11,585 | 3,296,268 | O4Rb12 | 16 | -42.006698 | 5.036839 |
11,586 | 3,288,194 | O4Rb10 | 14 | -40.462782 | 3.805173 |
11,587 | 3,288,194 | O4Rb10 | 14 | -40.318769 | 3.949187 |
11,588 | 3,288,194 | O4Rb10 | 14 | -40.131974 | 4.135981 |
11,589 | 3,288,194 | O4Rb10 | 14 | -39.979283 | 4.288672 |
11,590 | 3,288,194 | O4Rb10 | 14 | -39.814436 | 4.453519 |
11,591 | 3,288,194 | O4Rb10 | 14 | -39.673269 | 4.594686 |
11,592 | 3,288,194 | O4Rb10 | 14 | -39.531942 | 4.736014 |
11,593 | 3,288,194 | O4Rb10 | 14 | -39.438976 | 4.828979 |
11,594 | 3,288,741 | N4Zr10 | 14 | -133.164761 | -8.334876 |
11,595 | 3,288,741 | N4Zr10 | 14 | -133.155936 | -8.326051 |
11,596 | 3,293,336 | N5Zr7 | 12 | -116.606147 | -9.131337 |
11,597 | 3,293,336 | N5Zr7 | 12 | -116.582147 | -9.107337 |
11,598 | 3,298,309 | NZr4 | 5 | -46.015081 | -1.563279 |
11,599 | 3,298,309 | NZr4 | 5 | -46.013543 | -1.561741 |
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