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 |
|---|---|---|---|---|---|
5,400 | 3,295,376 | CoZn2 | 3 | -6.888468 | 2.437524 |
5,401 | 3,295,376 | CoZn2 | 3 | -3.43172 | 5.894273 |
5,402 | 3,295,376 | CoZn2 | 3 | -5.970699 | 3.355293 |
5,403 | 3,295,376 | CoZn2 | 3 | -3.971367 | 5.354625 |
5,404 | 3,295,376 | CoZn2 | 3 | -3.53567 | 5.790322 |
5,405 | 3,297,368 | Co2Zn8 | 10 | -23.188207 | 0.654383 |
5,406 | 3,297,368 | Co2Zn8 | 10 | -23.1869 | 0.65569 |
5,407 | 3,296,513 | Co4Y12 | 16 | -106.923772 | -3.20884 |
5,408 | 3,296,513 | Co4Y12 | 16 | -106.913955 | -3.199023 |
5,409 | 3,299,255 | Ba10Hg2 | 12 | -20.60396 | 5.967478 |
5,410 | 3,299,255 | Ba10Hg2 | 12 | -20.591058 | 5.98038 |
5,411 | 3,296,498 | F6Sb2 | 8 | -37.724725 | 1.773038 |
5,412 | 3,296,498 | F6Sb2 | 8 | -37.638728 | 1.859035 |
5,413 | 3,296,498 | F6Sb2 | 8 | -37.506215 | 1.991548 |
5,414 | 3,296,498 | F6Sb2 | 8 | -37.377152 | 2.120611 |
5,415 | 3,296,498 | F6Sb2 | 8 | -37.229452 | 2.268311 |
5,416 | 3,296,498 | F6Sb2 | 8 | -37.072028 | 2.425734 |
5,417 | 3,288,250 | F10Sb4 | 14 | -63.752818 | 4.997706 |
5,418 | 3,288,250 | F10Sb4 | 14 | -63.572159 | 5.178365 |
5,419 | 3,288,250 | F10Sb4 | 14 | -63.429368 | 5.321156 |
5,420 | 3,288,250 | F10Sb4 | 14 | -63.28787 | 5.462653 |
5,421 | 3,288,250 | F10Sb4 | 14 | -62.97871 | 5.771814 |
5,422 | 3,288,250 | F10Sb4 | 14 | -62.828835 | 5.921689 |
5,423 | 3,288,250 | F10Sb4 | 14 | -62.685227 | 6.065297 |
5,424 | 3,288,250 | F10Sb4 | 14 | -62.51486 | 6.235664 |
5,425 | 3,288,250 | F10Sb4 | 14 | -62.122038 | 6.628486 |
5,426 | 3,290,417 | Mo3V5 | 8 | -78.942028 | -5.421349 |
5,427 | 3,290,417 | Mo3V5 | 8 | -78.73765 | -5.21697 |
5,428 | 3,290,417 | Mo3V5 | 8 | -78.86594 | -5.34526 |
5,429 | 3,286,162 | Cl13Np2 | 15 | -67.494965 | 1.488575 |
5,430 | 3,286,162 | Cl13Np2 | 15 | -67.332577 | 1.650963 |
5,431 | 3,286,162 | Cl13Np2 | 15 | -67.235915 | 1.747625 |
5,432 | 3,299,026 | Nd2Sc10 | 12 | -72.137453 | 2.769064 |
5,433 | 3,299,026 | Nd2Sc10 | 12 | -72.489388 | 2.41713 |
5,434 | 3,299,026 | Nd2Sc10 | 12 | -71.884159 | 3.022359 |
5,435 | 3,299,026 | Nd2Sc10 | 12 | -61.57031 | 13.336207 |
5,436 | 3,293,706 | Nd2Sc2 | 4 | -21.984182 | 0.566889 |
5,437 | 3,293,706 | Nd2Sc2 | 4 | -21.974333 | 0.576738 |
5,438 | 3,290,746 | Nd5Sc3 | 8 | -42.357362 | 0.931455 |
5,439 | 3,290,746 | Nd5Sc3 | 8 | -42.344185 | 0.944632 |
5,440 | 3,298,711 | Nd5Sc | 6 | -29.46581 | 0.734146 |
5,441 | 3,298,711 | Nd5Sc | 6 | -29.462856 | 0.737099 |
5,442 | 3,287,347 | Nd8Sc12 | 20 | -111.068118 | 5.31389 |
5,443 | 3,287,347 | Nd8Sc12 | 20 | -110.957889 | 5.42412 |
5,444 | 3,295,018 | Nd2Sc | 3 | -13.924895 | 2.081746 |
5,445 | 3,295,018 | Nd2Sc | 3 | -13.977302 | 2.029339 |
5,446 | 3,295,018 | Nd2Sc | 3 | -13.790549 | 2.216092 |
5,447 | 3,295,018 | Nd2Sc | 3 | -12.275117 | 3.731524 |
5,448 | 3,295,018 | Nd2Sc | 3 | -4.742486 | 11.264154 |
5,449 | 3,295,018 | Nd2Sc | 3 | -10.087842 | 5.918798 |
5,450 | 3,295,018 | Nd2Sc | 3 | -6.920312 | 9.086328 |
5,451 | 3,287,161 | Nd6Sc4 | 10 | -50.320219 | 4.244134 |
5,452 | 3,287,161 | Nd6Sc4 | 10 | -50.209944 | 4.354409 |
5,453 | 3,287,161 | Nd6Sc4 | 10 | -50.042423 | 4.52193 |
5,454 | 3,287,161 | Nd6Sc4 | 10 | -49.929749 | 4.634604 |
5,455 | 3,287,161 | Nd6Sc4 | 10 | -49.887846 | 4.676506 |
5,456 | 3,297,425 | Nd4Sc | 5 | -25.201572 | 0.267278 |
5,457 | 3,297,425 | Nd4Sc | 5 | -25.19815 | 0.2707 |
5,458 | 3,299,396 | Nd2Sc12 | 14 | -81.992874 | 6.002505 |
5,459 | 3,299,396 | Nd2Sc12 | 14 | -81.897051 | 6.098328 |
5,460 | 3,286,037 | Al2Pd13 | 15 | -80.150588 | 0.153969 |
5,461 | 3,286,037 | Al2Pd13 | 15 | -79.998406 | 0.306151 |
5,462 | 3,286,037 | Al2Pd13 | 15 | -79.846052 | 0.458505 |
5,463 | 3,286,037 | Al2Pd13 | 15 | -79.816403 | 0.488154 |
5,464 | 3,296,135 | Nd3Sc9 | 12 | -70.780214 | 2.312977 |
5,465 | 3,296,135 | Nd3Sc9 | 12 | -70.780344 | 2.312848 |
5,466 | 3,295,405 | Nd4Sc8 | 12 | -64.162751 | 7.117115 |
5,467 | 3,295,405 | Nd4Sc8 | 12 | -64.102127 | 7.177739 |
5,468 | 3,299,789 | NdSc7 | 8 | -48.606971 | 1.935149 |
5,469 | 3,299,789 | NdSc7 | 8 | -48.551594 | 1.990527 |
5,470 | 3,288,929 | Cd14Sr4 | 18 | -24.01484 | -3.350575 |
5,471 | 3,288,929 | Cd14Sr4 | 18 | -23.935759 | -3.271495 |
5,472 | 3,298,516 | CdZr4 | 5 | -35.392575 | 0.735145 |
5,473 | 3,298,516 | CdZr4 | 5 | -35.390523 | 0.737197 |
5,474 | 3,287,306 | Cd3Zr2 | 5 | -20.353865 | -0.266243 |
5,475 | 3,287,306 | Cd3Zr2 | 5 | -20.344978 | -0.257357 |
5,476 | 3,287,798 | Cd2Zr3 | 5 | -28.033128 | 0.074543 |
5,477 | 3,287,798 | Cd2Zr3 | 5 | -28.027604 | 0.080067 |
5,478 | 3,294,494 | CdZr2 | 3 | -16.559795 | 1.908817 |
5,479 | 3,294,494 | CdZr2 | 3 | -16.632921 | 1.835692 |
5,480 | 3,294,494 | CdZr2 | 3 | -16.46385 | 2.004762 |
5,481 | 3,294,494 | CdZr2 | 3 | -14.794967 | 3.673645 |
5,482 | 3,294,494 | CdZr2 | 3 | -15.445597 | 3.023015 |
5,483 | 3,294,494 | CdZr2 | 3 | -14.780314 | 3.688298 |
5,484 | 3,294,494 | CdZr2 | 3 | -10.036873 | 8.431739 |
5,485 | 3,294,494 | CdZr2 | 3 | -7.317768 | 11.150844 |
5,486 | 3,287,633 | B6Ta4 | 10 | -91.079405 | -2.232989 |
5,487 | 3,287,633 | B6Ta4 | 10 | -91.078263 | -2.231847 |
5,488 | 3,286,180 | Al2Ho13 | 15 | -67.336807 | -1.203448 |
5,489 | 3,286,180 | Al2Ho13 | 15 | -67.336669 | -1.203311 |
5,490 | 3,289,065 | Al14Sm4 | 18 | -76.992653 | -0.37972 |
5,491 | 3,289,065 | Al14Sm4 | 18 | -76.992697 | -0.379764 |
5,492 | 3,290,790 | Al6Sm10 | 16 | -74.008789 | -2.459907 |
5,493 | 3,290,790 | Al6Sm10 | 16 | -74.008789 | -2.459907 |
5,494 | 3,288,752 | Al4Sm10 | 14 | -64.757712 | -1.48355 |
5,495 | 3,288,752 | Al4Sm10 | 14 | -64.757505 | -1.483344 |
5,496 | 3,298,375 | Al16Sm4 | 20 | -76.523915 | 8.363738 |
5,497 | 3,298,375 | Al16Sm4 | 20 | -76.523999 | 8.363654 |
5,498 | 3,293,469 | Al7Sm6 | 13 | -59.44383 | -2.447475 |
5,499 | 3,293,469 | Al7Sm6 | 13 | -59.443754 | -2.4474 |
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