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 |
|---|---|---|---|---|---|
4,400 | 3,287,657 | Au12Th8 | 20 | -108.03203 | -7.091464 |
4,401 | 3,288,266 | Ga4Y10 | 14 | -81.860607 | -4.672363 |
4,402 | 3,288,266 | Ga4Y10 | 14 | -81.857895 | -4.66965 |
4,403 | 3,290,100 | Ga3O4 | 7 | -39.26849 | 1.017628 |
4,404 | 3,290,100 | Ga3O4 | 7 | -39.20414 | 1.081978 |
4,405 | 3,299,258 | Ga5Y | 6 | -22.744178 | 0.148629 |
4,406 | 3,299,258 | Ga5Y | 6 | -22.741654 | 0.151152 |
4,407 | 3,286,643 | Ga2Y3 | 5 | -27.811746 | -2.016319 |
4,408 | 3,286,643 | Ga2Y3 | 5 | -27.810616 | -2.01519 |
4,409 | 3,295,519 | Ca2Ga4 | 6 | -19.173042 | -0.593693 |
4,410 | 3,295,519 | Ca2Ga4 | 6 | -19.17304 | -0.593691 |
4,411 | 3,292,008 | Ga4Y5 | 9 | -49.799015 | -4.607509 |
4,412 | 3,292,008 | Ga4Y5 | 9 | -49.796873 | -4.605367 |
4,413 | 3,295,316 | Ca2Ga | 3 | -7.695366 | 0.987907 |
4,414 | 3,295,316 | Ca2Ga | 3 | -7.695545 | 0.987728 |
4,415 | 3,286,717 | Ca3Ga2 | 5 | -13.979514 | 0.694742 |
4,416 | 3,286,717 | Ca3Ga2 | 5 | -13.977676 | 0.69658 |
4,417 | 3,288,192 | O10Ru4 | 14 | -98.591656 | 14.007248 |
4,418 | 3,288,192 | O10Ru4 | 14 | -98.370597 | 14.228308 |
4,419 | 3,288,192 | O10Ru4 | 14 | -98.454362 | 14.144542 |
4,420 | 3,290,191 | Ag3Pd4 | 7 | -29.480652 | -0.345713 |
4,421 | 3,290,191 | Ag3Pd4 | 7 | -29.457393 | -0.322454 |
4,422 | 3,285,820 | Ag2Pd13 | 15 | -66.373158 | 10.30462 |
4,423 | 3,285,820 | Ag2Pd13 | 15 | -66.315611 | 10.362167 |
4,424 | 3,296,439 | Tl2Y6 | 8 | -45.232789 | -2.586617 |
4,425 | 3,296,439 | Tl2Y6 | 8 | -45.224366 | -2.578194 |
4,426 | 3,298,253 | Pa8U2 | 10 | -96.043181 | 11.854546 |
4,427 | 3,298,253 | Pa8U2 | 10 | -96.04374 | 11.853987 |
4,428 | 3,299,135 | Pa5U | 6 | -58.294611 | 6.157668 |
4,429 | 3,299,135 | Pa5U | 6 | -58.292912 | 6.159368 |
4,430 | 3,295,466 | Ca2Ge4 | 6 | -25.36383 | 0.250202 |
4,431 | 3,295,466 | Ca2Ge4 | 6 | -25.363871 | 0.250161 |
4,432 | 3,293,931 | Ge2O2 | 4 | -23.717003 | 1.592744 |
4,433 | 3,293,931 | Ge2O2 | 4 | -23.656105 | 1.653642 |
4,434 | 3,293,931 | Ge2O2 | 4 | -23.6098 | 1.699947 |
4,435 | 3,293,931 | Ge2O2 | 4 | -23.565741 | 1.744006 |
4,436 | 3,287,805 | Ge4O6 | 10 | -59.620196 | 6.19432 |
4,437 | 3,287,805 | Ge4O6 | 10 | -59.436458 | 6.378058 |
4,438 | 3,287,805 | Ge4O6 | 10 | -59.303502 | 6.511014 |
4,439 | 3,287,805 | Ge4O6 | 10 | -59.202533 | 6.611983 |
4,440 | 3,287,805 | Ge4O6 | 10 | -59.136746 | 6.67777 |
4,441 | 3,288,161 | Ge4Ti10 | 14 | -103.382433 | 0.433189 |
4,442 | 3,288,161 | Ge4Ti10 | 14 | -103.381093 | 0.43453 |
4,443 | 3,289,463 | Na4Sn3 | 7 | -18.403537 | 0.496816 |
4,444 | 3,289,463 | Na4Sn3 | 7 | -18.317799 | 0.582555 |
4,445 | 3,289,463 | Na4Sn3 | 7 | -18.109342 | 0.791012 |
4,446 | 3,297,252 | Na2Sn8 | 10 | -34.872783 | 1.131516 |
4,447 | 3,297,252 | Na2Sn8 | 10 | -34.873775 | 1.130524 |
4,448 | 3,291,804 | In8Mg3 | 11 | -25.11172 | 2.029537 |
4,449 | 3,291,804 | In8Mg3 | 11 | -25.1126 | 2.028657 |
4,450 | 3,297,258 | Mg2Sn8 | 10 | -34.89701 | 1.260266 |
4,451 | 3,297,258 | Mg2Sn8 | 10 | -34.899804 | 1.257472 |
4,452 | 3,290,295 | Mg6Sn8 | 14 | -41.52649 | 1.581346 |
4,453 | 3,290,295 | Mg6Sn8 | 14 | -41.526334 | 1.581502 |
4,454 | 3,299,259 | Mg5Sn | 6 | -12.435823 | 0.337626 |
4,455 | 3,299,259 | Mg5Sn | 6 | -12.413867 | 0.359582 |
4,456 | 3,290,271 | Mg8Sn6 | 14 | -37.826335 | 0.586281 |
4,457 | 3,290,271 | Mg8Sn6 | 14 | -37.807278 | 0.605338 |
4,458 | 3,288,324 | Mg10Sn4 | 14 | -33.209745 | 0.507652 |
4,459 | 3,288,324 | Mg10Sn4 | 14 | -33.173137 | 0.544259 |
4,460 | 3,291,652 | Mg8Sn3 | 11 | -25.051979 | 1.104888 |
4,461 | 3,291,652 | Mg8Sn3 | 11 | -25.015577 | 1.141291 |
4,462 | 3,293,761 | CTh | 2 | -17.195528 | -1.307683 |
4,463 | 3,293,761 | CTh | 2 | -17.195164 | -1.307319 |
4,464 | 3,298,895 | NaSn5 | 6 | -21.600525 | 0.486874 |
4,465 | 3,298,895 | NaSn5 | 6 | -21.601818 | 0.485581 |
4,466 | 3,299,462 | Cu6Er | 7 | -22.846436 | 4.076843 |
4,467 | 3,299,462 | Cu6Er | 7 | -22.581302 | 4.341977 |
4,468 | 3,297,253 | Na4Sn | 5 | -8.720045 | 2.00981 |
4,469 | 3,297,253 | Na4Sn | 5 | -8.66597 | 2.063884 |
4,470 | 3,297,253 | Na4Sn | 5 | -8.597902 | 2.131953 |
4,471 | 3,299,694 | NaSn7 | 8 | -29.49815 | 0.759748 |
4,472 | 3,299,694 | NaSn7 | 8 | -29.589856 | 0.668042 |
4,473 | 3,299,694 | NaSn7 | 8 | -28.998439 | 1.259459 |
4,474 | 3,287,423 | Na6Sn4 | 10 | -25.010939 | 1.296967 |
4,475 | 3,287,423 | Na6Sn4 | 10 | -24.958557 | 1.349349 |
4,476 | 3,293,793 | Na2Sn2 | 4 | -11.044251 | 0.44855 |
4,477 | 3,293,793 | Na2Sn2 | 4 | -11.029338 | 0.463464 |
4,478 | 3,300,097 | Na8Sn | 9 | -14.871032 | 2.503428 |
4,479 | 3,300,097 | Na8Sn | 9 | -14.720575 | 2.653884 |
4,480 | 3,288,942 | Na4Sn14 | 18 | -61.71903 | 2.119069 |
4,481 | 3,288,942 | Na4Sn14 | 18 | -61.718216 | 2.119883 |
4,482 | 3,286,273 | Na2Sn13 | 15 | -53.865996 | 2.564551 |
4,483 | 3,286,273 | Na2Sn13 | 15 | -53.876181 | 2.554366 |
4,484 | 3,296,271 | Bi2Br6 | 8 | -23.228669 | 1.791897 |
4,485 | 3,296,271 | Bi2Br6 | 8 | -23.148077 | 1.87249 |
4,486 | 3,296,271 | Bi2Br6 | 8 | -23.104396 | 1.91617 |
4,487 | 3,289,218 | Na13Sn3 | 16 | -30.358199 | 3.492516 |
4,488 | 3,289,218 | Na13Sn3 | 16 | -30.098529 | 3.752186 |
4,489 | 3,299,003 | Mg2Sn10 | 12 | -43.01116 | 1.316616 |
4,490 | 3,299,003 | Mg2Sn10 | 12 | -43.014155 | 1.313621 |
4,491 | 3,292,789 | Mg5Sn6 | 11 | -32.528728 | 0.670968 |
4,492 | 3,292,789 | Mg5Sn6 | 11 | -32.528426 | 0.67127 |
4,493 | 3,287,077 | Mg6Sn4 | 10 | -26.291593 | 0.475244 |
4,494 | 3,287,077 | Mg6Sn4 | 10 | -26.29018 | 0.476658 |
4,495 | 3,295,302 | Mg8Sn4 | 12 | -30.651548 | -0.409432 |
4,496 | 3,295,302 | Mg8Sn4 | 12 | -30.622916 | -0.380799 |
4,497 | 3,293,186 | Mg7Sn5 | 12 | -32.117431 | 0.472295 |
4,498 | 3,293,186 | Mg7Sn5 | 12 | -32.097631 | 0.492096 |
4,499 | 3,296,433 | Mg2Sn6 | 8 | -27.381749 | 0.605028 |
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