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 |
|---|---|---|---|---|---|
10,447,400 | 6,149,838 | C9B3 | 12 | -99.736224 | -4.957786 |
10,447,401 | 6,149,838 | C9B3 | 12 | -99.598034 | -4.819595 |
10,447,402 | 6,149,838 | C9B3 | 12 | -99.259802 | -4.481364 |
10,447,403 | 6,149,840 | C9B3 | 12 | -99.485872 | -4.707433 |
10,447,404 | 6,149,840 | C9B3 | 12 | -99.267833 | -4.489395 |
10,447,405 | 6,149,840 | C9B3 | 12 | -99.163098 | -4.38466 |
10,447,406 | 6,149,841 | C9B3 | 12 | -99.775493 | -4.997054 |
10,447,407 | 6,149,841 | C9B3 | 12 | -99.643827 | -4.865388 |
10,447,408 | 6,149,841 | C9B3 | 12 | -99.549079 | -4.77064 |
10,447,409 | 6,150,221 | C9B3 | 12 | -99.454613 | -4.676174 |
10,447,410 | 6,150,221 | C9B3 | 12 | -99.282951 | -4.504513 |
10,447,411 | 6,150,221 | C9B3 | 12 | -99.209187 | -4.430748 |
10,447,412 | 6,150,229 | C9B3 | 12 | -99.610116 | -4.831677 |
10,447,413 | 6,150,229 | C9B3 | 12 | -99.348512 | -4.570073 |
10,447,414 | 6,150,244 | C9B3 | 12 | -99.151063 | -4.372625 |
10,447,415 | 6,150,244 | C9B3 | 12 | -98.840731 | -4.062293 |
10,447,416 | 6,150,249 | C9B3 | 12 | -99.736961 | -4.958523 |
10,447,417 | 6,150,249 | C9B3 | 12 | -99.544891 | -4.766453 |
10,447,418 | 6,150,249 | C9B3 | 12 | -99.284408 | -4.50597 |
10,447,419 | 6,150,289 | C9B3 | 12 | -99.522111 | -4.743672 |
10,447,420 | 6,150,289 | C9B3 | 12 | -99.461525 | -4.683087 |
10,447,421 | 6,150,483 | C9B3 | 12 | -99.864109 | -5.085671 |
10,447,422 | 6,150,483 | C9B3 | 12 | -99.759548 | -4.98111 |
10,447,423 | 6,150,504 | C9B3 | 12 | -100.161789 | -5.38335 |
10,447,424 | 6,150,504 | C9B3 | 12 | -99.964573 | -5.186135 |
10,447,425 | 6,150,504 | C9B3 | 12 | -99.960743 | -5.182305 |
10,447,426 | 6,150,497 | C9B3 | 12 | -99.907524 | -5.129086 |
10,447,427 | 6,150,497 | C9B3 | 12 | -99.907524 | -5.129086 |
10,447,428 | 6,150,522 | C9B3 | 12 | -99.771451 | -4.993013 |
10,447,429 | 6,150,522 | C9B3 | 12 | -99.743377 | -4.964939 |
10,447,430 | 6,147,035 | C8B2 | 10 | -84.619756 | -5.032213 |
10,447,431 | 6,147,035 | C8B2 | 10 | -84.544698 | -4.957155 |
10,447,432 | 6,147,161 | C8B2 | 10 | -84.159874 | -4.572332 |
10,447,433 | 6,147,161 | C8B2 | 10 | -84.011613 | -4.424071 |
10,447,434 | 6,147,161 | C8B2 | 10 | -83.884186 | -4.296644 |
10,447,435 | 6,147,161 | C8B2 | 10 | -83.783406 | -4.195864 |
10,447,436 | 6,147,161 | C8B2 | 10 | -83.693474 | -4.105931 |
10,447,437 | 4,468,031 | C16B16 | 32 | -239.222059 | 3.832275 |
10,447,438 | 4,468,031 | C16B16 | 32 | -239.221939 | 3.832396 |
10,447,439 | 4,468,033 | C8B8 | 16 | -121.554871 | -0.027704 |
10,447,440 | 4,468,033 | C8B8 | 16 | -121.554871 | -0.027704 |
10,447,441 | 4,459,224 | P6Pt6 | 12 | -72.1895 | 4.111625 |
10,447,442 | 4,459,224 | P6Pt6 | 12 | -72.1895 | 4.111625 |
10,447,443 | 4,466,210 | Au6Ir6 | 12 | -67.554642 | 5.960296 |
10,447,444 | 4,466,210 | Au6Ir6 | 12 | -67.554642 | 5.960296 |
10,447,445 | 4,466,159 | Ir6Pt6 | 12 | -87.077115 | 6.331603 |
10,447,446 | 4,466,159 | Ir6Pt6 | 12 | -87.077115 | 6.331603 |
10,447,447 | 4,453,436 | Te4W4 | 8 | -57.2919 | 5.038966 |
10,447,448 | 4,453,436 | Te4W4 | 8 | -57.2919 | 5.038966 |
10,447,449 | 4,462,915 | Mo8Te8 | 16 | -105.852215 | 3.82996 |
10,447,450 | 4,462,915 | Mo8Te8 | 16 | -105.852215 | 3.82996 |
10,447,451 | 4,466,155 | Ir6Pt6 | 12 | -75.549529 | 17.859189 |
10,447,452 | 4,466,155 | Ir6Pt6 | 12 | -75.549529 | 17.859189 |
10,447,453 | 4,452,158 | Ir6W6 | 12 | -115.142739 | 8.608824 |
10,447,454 | 4,452,158 | Ir6W6 | 12 | -115.142739 | 8.608824 |
10,447,455 | 4,449,882 | Br6Ir6 | 12 | -54.186123 | 16.713035 |
10,447,456 | 4,449,882 | Br6Ir6 | 12 | -54.186123 | 16.713035 |
10,447,457 | 4,455,991 | Sc4Ta4 | 8 | -65.363618 | 7.720895 |
10,447,458 | 4,455,991 | Sc4Ta4 | 8 | -65.363618 | 7.720895 |
10,447,459 | 4,459,587 | Br6P6 | 12 | -27.945552 | 25.846013 |
10,447,460 | 4,459,587 | Br6P6 | 12 | -27.945437 | 25.846128 |
10,447,461 | 4,469,657 | Al6Tl6 | 12 | -28.778895 | 8.795522 |
10,447,462 | 4,469,657 | Al6Tl6 | 12 | -28.773928 | 8.800488 |
10,447,463 | 3,154,462 | Au2Si46 | 48 | -250.973343 | 31.393793 |
10,447,464 | 3,154,462 | Au2Si46 | 48 | -250.973303 | 31.393833 |
10,447,465 | 4,448,043 | Bi4Cd4 | 8 | -17.708522 | 1.356718 |
10,447,466 | 4,448,043 | Bi4Cd4 | 8 | -17.708522 | 1.356718 |
10,447,467 | 4,447,884 | Cd4Te4 | 8 | -19.61073 | -0.681419 |
10,447,468 | 4,447,884 | Cd4Te4 | 8 | -19.61073 | -0.681419 |
10,447,469 | 4,461,276 | Nb12 | 12 | -88.10605 | 32.381284 |
10,447,470 | 4,461,276 | Nb12 | 12 | -88.107389 | 32.379945 |
10,447,471 | 4,445,512 | Cu6Re6 | 12 | -68.787179 | 22.436552 |
10,447,472 | 4,445,512 | Cu6Re6 | 12 | -68.786825 | 22.436907 |
10,447,473 | 4,452,993 | Pt4Ti4 | 8 | -56.688241 | 3.157238 |
10,447,474 | 4,452,993 | Pt4Ti4 | 8 | -56.689524 | 3.155955 |
10,447,475 | 4,445,688 | Cu2 | 2 | -6.724819 | 0.765498 |
10,447,476 | 4,445,688 | Cu2 | 2 | -6.724819 | 0.765498 |
10,447,477 | 4,466,622 | I16 | 16 | -21.807816 | 15.712795 |
10,447,478 | 4,466,622 | I16 | 16 | -21.806483 | 15.714127 |
10,447,479 | 4,466,630 | I12 | 12 | -18.337255 | 9.803203 |
10,447,480 | 4,466,630 | I12 | 12 | -18.337255 | 9.803203 |
10,447,481 | 4,456,441 | Ag8Sc8 | 16 | -62.154713 | 8.7925 |
10,447,482 | 4,456,441 | Ag8Sc8 | 16 | -62.15453 | 8.792683 |
10,447,483 | 4,443,757 | Ga4Ir4 | 8 | -43.228539 | 5.827696 |
10,447,484 | 4,443,757 | Ga4Ir4 | 8 | -43.228791 | 5.827444 |
10,447,485 | 4,460,670 | Ni8Sb8 | 16 | -78.710275 | 1.814906 |
10,447,486 | 4,460,670 | Ni8Sb8 | 16 | -78.709002 | 1.816179 |
10,447,487 | 4,460,671 | Ni8Sb8 | 16 | -78.355092 | 2.17009 |
10,447,488 | 4,460,671 | Ni8Sb8 | 16 | -78.356548 | 2.168634 |
10,447,489 | 4,444,433 | Fe8Ga8 | 16 | -93.0188 | -4.296018 |
10,447,490 | 4,444,433 | Fe8Ga8 | 16 | -92.853367 | -4.130585 |
10,447,491 | 4,444,433 | Fe8Ga8 | 16 | -92.531198 | -3.808416 |
10,447,492 | 4,443,646 | Ga4Ru4 | 8 | -41.114187 | 8.704376 |
10,447,493 | 4,443,646 | Ga4Ru4 | 8 | -41.11379 | 8.704773 |
10,447,494 | 4,443,875 | Ga4Ir4 | 8 | -46.735776 | 2.320459 |
10,447,495 | 4,443,875 | Ga4Ir4 | 8 | -46.735776 | 2.320459 |
10,447,496 | 4,469,017 | Ag16W16 | 32 | -218.115014 | 5.626814 |
10,447,497 | 4,469,017 | Ag16W16 | 32 | -218.11487 | 5.626958 |
10,447,498 | 4,443,802 | Ga16Os16 | 32 | -216.828698 | 3.290954 |
10,447,499 | 4,443,802 | Ga16Os16 | 32 | -216.828606 | 3.291047 |
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