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 |
|---|---|---|---|---|---|
8,400 | 3,289,917 | Sc6Y8 | 14 | -88.436797 | 2.02457 |
8,401 | 3,293,425 | Sc7Y6 | 13 | -80.500176 | 3.706926 |
8,402 | 3,293,425 | Sc7Y6 | 13 | -80.397248 | 3.809854 |
8,403 | 3,294,468 | Sc2Y4 | 6 | -38.141055 | 0.545198 |
8,404 | 3,294,468 | Sc2Y4 | 6 | -38.141216 | 0.545037 |
8,405 | 3,287,066 | Sc12Y8 | 20 | -125.147356 | 4.580595 |
8,406 | 3,287,066 | Sc12Y8 | 20 | -125.057685 | 4.670266 |
8,407 | 3,297,200 | Sc4Y | 5 | -30.115109 | 2.461962 |
8,408 | 3,297,200 | Sc4Y | 5 | -30.281045 | 2.296026 |
8,409 | 3,297,200 | Sc4Y | 5 | -30.06351 | 2.513561 |
8,410 | 3,297,200 | Sc4Y | 5 | -29.223751 | 3.35332 |
8,411 | 3,297,200 | Sc4Y | 5 | -28.06562 | 4.511451 |
8,412 | 3,297,200 | Sc4Y | 5 | -21.995536 | 10.581535 |
8,413 | 3,289,285 | Tc3W13 | 16 | -198.811137 | -17.939403 |
8,414 | 3,289,285 | Tc3W13 | 16 | -198.809169 | -17.937436 |
8,415 | 3,296,248 | InZr3 | 4 | -28.719788 | 0.509916 |
8,416 | 3,296,248 | InZr3 | 4 | -28.720972 | 0.508732 |
8,417 | 3,285,613 | Ni2Ti13 | 15 | -115.455354 | 4.575207 |
8,418 | 3,285,613 | Ni2Ti13 | 15 | -115.303654 | 4.726908 |
8,419 | 3,285,613 | Ni2Ti13 | 15 | -115.140785 | 4.889776 |
8,420 | 3,285,613 | Ni2Ti13 | 15 | -115.071756 | 4.958805 |
8,421 | 3,292,546 | S5Tb4 | 9 | -52.908737 | -7.497747 |
8,422 | 3,292,546 | S5Tb4 | 9 | -52.907732 | -7.496742 |
8,423 | 3,296,298 | Sr6Zn2 | 8 | -12.84041 | 3.751692 |
8,424 | 3,296,298 | Sr6Zn2 | 8 | -12.833775 | 3.758327 |
8,425 | 3,300,173 | LiSr8 | 9 | -15.103439 | 5.89248 |
8,426 | 3,300,173 | LiSr8 | 9 | -14.989558 | 6.006361 |
8,427 | 3,300,173 | LiSr8 | 9 | -7.337722 | 13.658197 |
8,428 | 3,300,173 | LiSr8 | 9 | -3.810662 | 17.185258 |
8,429 | 3,300,173 | LiSr8 | 9 | -3.026545 | 17.969374 |
8,430 | 3,299,624 | InTl6 | 7 | -16.477236 | -0.985939 |
8,431 | 3,299,624 | InTl6 | 7 | -16.449566 | -0.958269 |
8,432 | 3,296,339 | Tc2Zr6 | 8 | -72.993316 | -0.487246 |
8,433 | 3,296,339 | Tc2Zr6 | 8 | -72.989477 | -0.483408 |
8,434 | 3,291,470 | Tc6Zr14 | 20 | -183.801079 | -1.601086 |
8,435 | 3,291,470 | Tc6Zr14 | 20 | -183.78965 | -1.589658 |
8,436 | 3,290,186 | Cd6La8 | 14 | -48.468465 | -2.414202 |
8,437 | 3,290,186 | Cd6La8 | 14 | -48.445447 | -2.391183 |
8,438 | 3,288,307 | Cd4La10 | 14 | -55.140884 | -0.40632 |
8,439 | 3,288,307 | Cd4La10 | 14 | -55.123227 | -0.388663 |
8,440 | 3,288,109 | Cd2La3 | 5 | -17.903531 | -0.835558 |
8,441 | 3,288,109 | Cd2La3 | 5 | -17.894299 | -0.826327 |
8,442 | 3,294,272 | Cd12La | 13 | -17.714004 | -2.850294 |
8,443 | 3,294,272 | Cd12La | 13 | -17.654248 | -2.790539 |
8,444 | 3,297,241 | CdLa4 | 5 | -21.243112 | 0.165011 |
8,445 | 3,297,241 | CdLa4 | 5 | -21.2385 | 0.169623 |
8,446 | 3,291,144 | Cd7In3 | 10 | -14.396033 | -0.506375 |
8,447 | 3,291,144 | Cd7In3 | 10 | -14.316395 | -0.426736 |
8,448 | 3,297,239 | Cd2In8 | 10 | -23.304104 | 0.243243 |
8,449 | 3,297,239 | Cd2In8 | 10 | -23.306294 | 0.241053 |
8,450 | 3,288,928 | Cd14In4 | 18 | -22.584043 | -0.28681 |
8,451 | 3,288,928 | Cd14In4 | 18 | -22.583478 | -0.286245 |
8,452 | 3,296,157 | CdIn3 | 4 | -8.948484 | 0.084147 |
8,453 | 3,296,157 | CdIn3 | 4 | -8.948342 | 0.08429 |
8,454 | 3,288,867 | Cd2In5 | 7 | -15.18854 | 0.13568 |
8,455 | 3,288,867 | Cd2In5 | 7 | -15.187825 | 0.136395 |
8,456 | 3,289,936 | Cd4In3 | 7 | -11.484118 | -0.022973 |
8,457 | 3,289,936 | Cd4In3 | 7 | -11.469171 | -0.008026 |
8,458 | 3,287,305 | Cd3In2 | 5 | -8.124765 | -0.214167 |
8,459 | 3,287,305 | Cd3In2 | 5 | -8.113591 | -0.202993 |
8,460 | 3,292,776 | Cd5In6 | 11 | -20.30467 | 0.189106 |
8,461 | 3,292,776 | Cd5In6 | 11 | -20.290987 | 0.202789 |
8,462 | 3,295,388 | Pr6Rh3 | 9 | -54.734335 | -3.269517 |
8,463 | 3,295,388 | Pr6Rh3 | 9 | -54.729545 | -3.264726 |
8,464 | 3,297,860 | F8Hf2 | 10 | -72.404147 | -11.148293 |
8,465 | 3,297,860 | F8Hf2 | 10 | -72.301537 | -11.045684 |
8,466 | 3,297,860 | F8Hf2 | 10 | -72.148847 | -10.892994 |
8,467 | 3,297,860 | F8Hf2 | 10 | -72.015743 | -10.759889 |
8,468 | 3,297,860 | F8Hf2 | 10 | -71.832922 | -10.577069 |
8,469 | 3,297,860 | F8Hf2 | 10 | -71.817966 | -10.562112 |
8,470 | 3,285,480 | Li2Ni13 | 15 | -72.214973 | 6.347564 |
8,471 | 3,285,480 | Li2Ni13 | 15 | -72.2114 | 6.351137 |
8,472 | 3,299,014 | Li2Ni10 | 12 | -61.635412 | -0.125682 |
8,473 | 3,299,014 | Li2Ni10 | 12 | -61.467606 | 0.042123 |
8,474 | 3,299,014 | Li2Ni10 | 12 | -61.210365 | 0.299364 |
8,475 | 3,298,224 | Al2Pt8 | 10 | -59.238197 | 1.858545 |
8,476 | 3,298,224 | Al2Pt8 | 10 | -59.237825 | 1.858917 |
8,477 | 3,297,841 | Ru2Sc8 | 10 | -71.228951 | -0.561607 |
8,478 | 3,297,841 | Ru2Sc8 | 10 | -71.20366 | -0.536316 |
8,479 | 3,297,872 | Y8Zn2 | 10 | -54.211277 | -0.421192 |
8,480 | 3,297,872 | Y8Zn2 | 10 | -54.210388 | -0.420304 |
8,481 | 3,288,267 | Y10Zn4 | 14 | -71.957333 | -2.77325 |
8,482 | 3,288,267 | Y10Zn4 | 14 | -71.957293 | -2.77321 |
8,483 | 3,286,644 | Y3Zn2 | 5 | -23.023159 | -1.229813 |
8,484 | 3,286,644 | Y3Zn2 | 5 | -23.020243 | -1.226897 |
8,485 | 3,296,280 | Y3Zn | 4 | -21.339535 | -0.84384 |
8,486 | 3,296,280 | Y3Zn | 4 | -21.33944 | -0.843745 |
8,487 | 3,297,530 | P8Re2 | 10 | -70.033772 | 1.796634 |
8,488 | 3,297,530 | P8Re2 | 10 | -70.030725 | 1.799681 |
8,489 | 3,299,911 | CeLa7 | 8 | -40.000166 | 2.791036 |
8,490 | 3,299,911 | CeLa7 | 8 | -39.997088 | 2.794115 |
8,491 | 3,296,000 | Mo8Zr4 | 12 | -122.177683 | -8.559876 |
8,492 | 3,296,000 | Mo8Zr4 | 12 | -122.175939 | -8.558132 |
8,493 | 3,288,354 | Cu4Nd10 | 14 | -64.939579 | -2.647895 |
8,494 | 3,288,354 | Cu4Nd10 | 14 | -64.867949 | -2.576265 |
8,495 | 3,296,805 | Cu6Nd2 | 8 | -35.509423 | -3.576261 |
8,496 | 3,296,805 | Cu6Nd2 | 8 | -35.317336 | -3.384174 |
8,497 | 3,287,695 | Cu2Nd3 | 5 | -23.039273 | -1.355641 |
8,498 | 3,287,695 | Cu2Nd3 | 5 | -22.994168 | -1.310536 |
8,499 | 3,297,935 | Nd8Ni2 | 10 | -50.479947 | -1.26257 |
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