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 |
|---|---|---|---|---|---|
10,445,400 | 4,450,846 | Sn6Zr6 | 12 | -67.365219 | 10.123601 |
10,445,401 | 4,450,846 | Sn6Zr6 | 12 | -67.365219 | 10.123601 |
10,445,402 | 4,452,328 | Sn4V4 | 8 | -48.308955 | 3.358709 |
10,445,403 | 4,452,328 | Sn4V4 | 8 | -48.309644 | 3.35802 |
10,445,404 | 4,450,645 | Be2Co2 | 4 | -19.075805 | 2.014342 |
10,445,405 | 4,450,645 | Be2Co2 | 4 | -19.075805 | 2.014342 |
10,445,406 | 4,457,504 | Re16Ru16 | 32 | -320.741559 | 9.094372 |
10,445,407 | 4,457,504 | Re16Ru16 | 32 | -320.72817 | 9.107762 |
10,445,408 | 4,444,665 | F4Ta4 | 8 | -57.64323 | 9.753565 |
10,445,409 | 4,444,665 | F4Ta4 | 8 | -57.643323 | 9.753471 |
10,445,410 | 6,146,875 | C2B6 | 8 | -53.976173 | 4.365369 |
10,445,411 | 6,146,875 | C2B6 | 8 | -53.895029 | 4.446513 |
10,445,412 | 6,146,875 | C2B6 | 8 | -53.808613 | 4.532929 |
10,445,413 | 6,146,875 | C2B6 | 8 | -53.495377 | 4.846165 |
10,445,414 | 6,146,875 | C2B6 | 8 | -51.410692 | 6.93085 |
10,445,415 | 6,146,983 | C2B6 | 8 | -55.998864 | 2.342678 |
10,445,416 | 6,146,983 | C2B6 | 8 | -55.862952 | 2.47859 |
10,445,417 | 6,146,983 | C2B6 | 8 | -55.775197 | 2.566345 |
10,445,418 | 6,146,983 | C2B6 | 8 | -55.600769 | 2.740773 |
10,445,419 | 6,146,983 | C2B6 | 8 | -55.513175 | 2.828367 |
10,445,420 | 6,146,983 | C2B6 | 8 | -55.432889 | 2.908653 |
10,445,421 | 6,146,983 | C2B6 | 8 | -55.254416 | 3.087126 |
10,445,422 | 6,146,983 | C2B6 | 8 | -55.41545 | 2.926092 |
10,445,423 | 6,146,983 | C2B6 | 8 | -55.293664 | 3.047878 |
10,445,424 | 6,146,983 | C2B6 | 8 | -55.2104 | 3.131142 |
10,445,425 | 6,146,983 | C2B6 | 8 | -55.120872 | 3.22067 |
10,445,426 | 6,146,983 | C2B6 | 8 | -55.020826 | 3.320716 |
10,445,427 | 6,146,983 | C2B6 | 8 | -54.933221 | 3.408321 |
10,445,428 | 6,146,983 | C2B6 | 8 | -54.834299 | 3.507243 |
10,445,429 | 6,146,983 | C2B6 | 8 | -54.691626 | 3.649916 |
10,445,430 | 6,146,983 | C2B6 | 8 | -54.524532 | 3.81701 |
10,445,431 | 6,146,983 | C2B6 | 8 | -54.427895 | 3.913646 |
10,445,432 | 6,146,983 | C2B6 | 8 | -54.329891 | 4.01165 |
10,445,433 | 6,146,983 | C2B6 | 8 | -54.231081 | 4.110461 |
10,445,434 | 6,146,983 | C2B6 | 8 | -54.110924 | 4.230618 |
10,445,435 | 6,146,983 | C2B6 | 8 | -53.736207 | 4.605335 |
10,445,436 | 6,146,983 | C2B6 | 8 | -53.183579 | 5.157963 |
10,445,437 | 6,146,983 | C2B6 | 8 | -51.323277 | 7.018265 |
10,445,438 | 6,146,941 | C2B6 | 8 | -55.723301 | 2.61824 |
10,445,439 | 6,146,941 | C2B6 | 8 | -55.856276 | 2.485266 |
10,445,440 | 6,146,941 | C2B6 | 8 | -55.77382 | 2.567722 |
10,445,441 | 6,146,941 | C2B6 | 8 | -55.686528 | 2.655014 |
10,445,442 | 6,146,941 | C2B6 | 8 | -55.590058 | 2.751484 |
10,445,443 | 6,146,941 | C2B6 | 8 | -55.502561 | 2.838981 |
10,445,444 | 6,146,941 | C2B6 | 8 | -55.340921 | 3.000621 |
10,445,445 | 6,146,941 | C2B6 | 8 | -55.434074 | 2.907468 |
10,445,446 | 6,146,941 | C2B6 | 8 | -55.32072 | 3.020822 |
10,445,447 | 6,146,941 | C2B6 | 8 | -55.029233 | 3.312309 |
10,445,448 | 6,146,941 | C2B6 | 8 | -54.782812 | 3.55873 |
10,445,449 | 6,146,941 | C2B6 | 8 | -54.684775 | 3.656766 |
10,445,450 | 6,146,941 | C2B6 | 8 | -54.57097 | 3.770572 |
10,445,451 | 6,146,941 | C2B6 | 8 | -54.402742 | 3.9388 |
10,445,452 | 6,146,941 | C2B6 | 8 | -54.13929 | 4.202252 |
10,445,453 | 6,146,941 | C2B6 | 8 | -53.845083 | 4.496459 |
10,445,454 | 6,146,941 | C2B6 | 8 | -53.726099 | 4.615442 |
10,445,455 | 6,146,941 | C2B6 | 8 | -53.590003 | 4.751539 |
10,445,456 | 6,146,941 | C2B6 | 8 | -53.308408 | 5.033134 |
10,445,457 | 6,146,941 | C2B6 | 8 | -51.215613 | 7.125929 |
10,445,458 | 6,146,943 | C2B6 | 8 | -54.112885 | 4.228657 |
10,445,459 | 6,146,943 | C2B6 | 8 | -53.934714 | 4.406827 |
10,445,460 | 6,146,943 | C2B6 | 8 | -53.834912 | 4.506629 |
10,445,461 | 6,146,943 | C2B6 | 8 | -53.551256 | 4.790286 |
10,445,462 | 6,146,943 | C2B6 | 8 | -53.125847 | 5.215695 |
10,445,463 | 6,146,943 | C2B6 | 8 | -50.766235 | 7.575307 |
10,445,464 | 6,146,978 | C2B6 | 8 | -54.560744 | 3.780798 |
10,445,465 | 6,146,978 | C2B6 | 8 | -54.45231 | 3.889232 |
10,445,466 | 6,146,978 | C2B6 | 8 | -54.308109 | 4.033433 |
10,445,467 | 6,146,978 | C2B6 | 8 | -54.038193 | 4.303349 |
10,445,468 | 6,146,978 | C2B6 | 8 | -53.918987 | 4.422555 |
10,445,469 | 6,146,978 | C2B6 | 8 | -53.595263 | 4.746279 |
10,445,470 | 6,146,978 | C2B6 | 8 | -52.909229 | 5.432313 |
10,445,471 | 6,146,978 | C2B6 | 8 | -52.393468 | 5.948074 |
10,445,472 | 6,146,978 | C2B6 | 8 | -50.618212 | 7.72333 |
10,445,473 | 6,147,012 | C2B6 | 8 | -54.78562 | 3.555922 |
10,445,474 | 6,147,012 | C2B6 | 8 | -54.651415 | 3.690127 |
10,445,475 | 6,147,012 | C2B6 | 8 | -54.52911 | 3.812432 |
10,445,476 | 6,147,012 | C2B6 | 8 | -54.447489 | 3.894053 |
10,445,477 | 6,147,012 | C2B6 | 8 | -54.34636 | 3.995182 |
10,445,478 | 6,147,012 | C2B6 | 8 | -54.205074 | 4.136467 |
10,445,479 | 6,147,012 | C2B6 | 8 | -53.339921 | 5.001621 |
10,445,480 | 6,147,012 | C2B6 | 8 | -54.212166 | 4.129376 |
10,445,481 | 6,147,012 | C2B6 | 8 | -53.962286 | 4.379256 |
10,445,482 | 6,147,012 | C2B6 | 8 | -53.880989 | 4.460553 |
10,445,483 | 6,147,012 | C2B6 | 8 | -53.772751 | 4.568791 |
10,445,484 | 6,147,012 | C2B6 | 8 | -53.684567 | 4.656975 |
10,445,485 | 6,147,012 | C2B6 | 8 | -53.494515 | 4.847027 |
10,445,486 | 6,147,012 | C2B6 | 8 | -53.145456 | 5.196086 |
10,445,487 | 6,147,012 | C2B6 | 8 | -51.450919 | 6.890623 |
10,445,488 | 6,146,986 | C2B6 | 8 | -54.923579 | 3.417963 |
10,445,489 | 6,146,986 | C2B6 | 8 | -54.79833 | 3.543211 |
10,445,490 | 6,146,986 | C2B6 | 8 | -54.67963 | 3.661912 |
10,445,491 | 6,146,986 | C2B6 | 8 | -54.473279 | 3.868263 |
10,445,492 | 6,146,986 | C2B6 | 8 | -54.03215 | 4.309392 |
10,445,493 | 6,146,986 | C2B6 | 8 | -51.364304 | 6.977238 |
10,445,494 | 6,147,882 | C3B9 | 12 | -81.567645 | 5.944668 |
10,445,495 | 6,147,882 | C3B9 | 12 | -81.421227 | 6.091086 |
10,445,496 | 6,147,882 | C3B9 | 12 | -81.289299 | 6.223014 |
10,445,497 | 6,147,882 | C3B9 | 12 | -81.128269 | 6.384043 |
10,445,498 | 6,147,882 | C3B9 | 12 | -80.995989 | 6.516324 |
10,445,499 | 6,147,882 | C3B9 | 12 | -80.862784 | 6.649529 |
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