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 |
|---|---|---|---|---|---|
6,300 | 3,297,333 | Al2Ni8 | 10 | -56.478568 | -2.729695 |
6,301 | 3,290,735 | In5Li3 | 8 | -20.923616 | -0.217846 |
6,302 | 3,290,735 | In5Li3 | 8 | -20.915383 | -0.209613 |
6,303 | 3,292,872 | Nd5Te6 | 11 | -58.928313 | -11.73585 |
6,304 | 3,292,872 | Nd5Te6 | 11 | -58.927162 | -11.734699 |
6,305 | 3,295,724 | Pm2Tl4 | 6 | -20.668485 | -2.617076 |
6,306 | 3,295,724 | Pm2Tl4 | 6 | -20.668485 | -2.617076 |
6,307 | 3,289,766 | Pm6Tl8 | 14 | -51.623331 | -5.969273 |
6,308 | 3,289,766 | Pm6Tl8 | 14 | -51.597852 | -5.943795 |
6,309 | 3,286,470 | Al2Ni17 | 19 | -105.170699 | -0.263405 |
6,310 | 3,286,470 | Al2Ni17 | 19 | -104.659445 | 0.247849 |
6,311 | 3,286,470 | Al2Ni17 | 19 | -104.5289 | 0.378394 |
6,312 | 3,288,265 | Ni4Y10 | 14 | -91.479532 | -4.748978 |
6,313 | 3,288,265 | Ni4Y10 | 14 | -91.409279 | -4.678726 |
6,314 | 3,296,505 | Ni4Y12 | 16 | -102.828327 | -3.299078 |
6,315 | 3,296,505 | Ni4Y12 | 16 | -102.76411 | -3.234861 |
6,316 | 3,298,438 | Ni8Y2 | 10 | -61.193367 | -2.920519 |
6,317 | 3,298,438 | Ni8Y2 | 10 | -61.194657 | -2.921809 |
6,318 | 3,295,267 | BeF2 | 3 | -16.262028 | -2.202642 |
6,319 | 3,295,267 | BeF2 | 3 | -16.192114 | -2.132728 |
6,320 | 3,295,267 | BeF2 | 3 | -16.148342 | -2.088957 |
6,321 | 3,295,267 | BeF2 | 3 | -16.068635 | -2.009249 |
6,322 | 3,299,131 | CaIn5 | 6 | -16.826623 | -0.429122 |
6,323 | 3,299,131 | CaIn5 | 6 | -16.82675 | -0.429249 |
6,324 | 3,300,082 | CdNa8 | 9 | -11.552631 | 2.546084 |
6,325 | 3,300,082 | CdNa8 | 9 | -11.505419 | 2.593296 |
6,326 | 3,296,719 | C3Nd | 4 | -30.276441 | -0.942461 |
6,327 | 3,296,719 | C3Nd | 4 | -30.273749 | -0.939769 |
6,328 | 3,294,491 | Cd2Na4 | 6 | -7.398659 | 0.864955 |
6,329 | 3,294,491 | Cd2Na4 | 6 | -7.361557 | 0.902058 |
6,330 | 3,290,612 | Cd5Na3 | 8 | -9.152929 | -0.121952 |
6,331 | 3,290,612 | Cd5Na3 | 8 | -9.101613 | -0.070636 |
6,332 | 3,297,883 | Cd4Na | 5 | -5.110144 | -0.210974 |
6,333 | 3,297,883 | Cd4Na | 5 | -5.081306 | -0.182136 |
6,334 | 3,296,125 | Cd9Na3 | 12 | -13.171001 | -0.902005 |
6,335 | 3,296,125 | Cd9Na3 | 12 | -13.101485 | -0.83249 |
6,336 | 3,286,668 | Cd2Na3 | 5 | -6.132523 | 0.46994 |
6,337 | 3,286,668 | Cd2Na3 | 5 | -6.084036 | 0.518427 |
6,338 | 3,289,207 | Cd13Na3 | 16 | -16.405539 | -0.898526 |
6,339 | 3,289,207 | Cd13Na3 | 16 | -16.304896 | -0.797882 |
6,340 | 3,298,893 | Cd5Na | 6 | -5.896863 | -0.188189 |
6,341 | 3,298,893 | Cd5Na | 6 | -5.859314 | -0.15064 |
6,342 | 3,288,302 | Cd4Na10 | 14 | -17.410744 | 2.438787 |
6,343 | 3,288,302 | Cd4Na10 | 14 | -17.32597 | 2.523561 |
6,344 | 3,293,177 | Cd5Na7 | 12 | -14.604742 | 1.07084 |
6,345 | 3,293,177 | Cd5Na7 | 12 | -14.531941 | 1.143641 |
6,346 | 3,288,927 | Cd14Na4 | 18 | -19.373127 | -1.395457 |
6,347 | 3,288,927 | Cd14Na4 | 18 | -19.268858 | -1.291188 |
6,348 | 3,297,727 | CdNa4 | 5 | -6.332588 | 1.121522 |
6,349 | 3,297,727 | CdNa4 | 5 | -6.288344 | 1.165765 |
6,350 | 3,291,345 | Cd6Na14 | 20 | -24.517456 | 3.595689 |
6,351 | 3,291,345 | Cd6Na14 | 20 | -24.341314 | 3.771831 |
6,352 | 3,299,570 | CdNa6 | 7 | -8.58338 | 2.193033 |
6,353 | 3,299,570 | CdNa6 | 7 | -8.540755 | 2.235657 |
6,354 | 3,300,497 | Cd8Na | 9 | -8.880304 | -0.743116 |
6,355 | 3,300,497 | Cd8Na | 9 | -8.884216 | -0.747028 |
6,356 | 3,294,264 | Cd12Na | 13 | -9.0478 | 2.327407 |
6,357 | 3,294,264 | Cd12Na | 13 | -8.934676 | 2.440531 |
6,358 | 3,292,353 | Ga4Ta5 | 9 | -72.162073 | -0.333818 |
6,359 | 3,292,353 | Ga4Ta5 | 9 | -72.15986 | -0.331604 |
6,360 | 3,292,902 | Ga5Ta6 | 11 | -85.777704 | 1.075942 |
6,361 | 3,292,902 | Ga5Ta6 | 11 | -85.775258 | 1.078387 |
6,362 | 3,287,404 | Ga3Ta2 | 5 | -33.528285 | -0.178815 |
6,363 | 3,287,404 | Ga3Ta2 | 5 | -33.526803 | -0.177332 |
6,364 | 3,287,144 | Ga8Ta12 | 20 | -166.414215 | 0.695692 |
6,365 | 3,287,144 | Ga8Ta12 | 20 | -166.409605 | 0.700302 |
6,366 | 3,292,903 | Ga6Ta5 | 11 | -77.599193 | 0.826447 |
6,367 | 3,292,903 | Ga6Ta5 | 11 | -77.596317 | 0.829322 |
6,368 | 3,295,815 | Ga8Ta4 | 12 | -73.842476 | -0.546151 |
6,369 | 3,295,815 | Ga8Ta4 | 12 | -73.838535 | -0.54221 |
6,370 | 3,293,856 | Ga2Ta2 | 4 | -29.713243 | 0.337536 |
6,371 | 3,293,856 | Ga2Ta2 | 4 | -29.702155 | 0.348624 |
6,372 | 3,296,577 | Ga4Ta12 | 16 | -156.35256 | -2.43742 |
6,373 | 3,296,577 | Ga4Ta12 | 16 | -156.349463 | -2.434324 |
6,374 | 3,290,274 | Ga4Ta3 | 7 | -47.493651 | 0.881209 |
6,375 | 3,290,274 | Ga4Ta3 | 7 | -47.491979 | 0.882881 |
6,376 | 3,290,306 | P6Sm8 | 14 | -88.555152 | -14.490767 |
6,377 | 3,290,306 | P6Sm8 | 14 | -88.554301 | -14.489915 |
6,378 | 3,298,420 | Ga2Ta8 | 10 | -98.846506 | 1.564459 |
6,379 | 3,298,420 | Ga2Ta8 | 10 | -98.84463 | 1.566335 |
6,380 | 3,298,000 | Ir2Pm8 | 10 | -59.069029 | -2.933338 |
6,381 | 3,298,000 | Ir2Pm8 | 10 | -59.069029 | -2.933338 |
6,382 | 3,297,103 | Ir9Pm3 | 12 | -100.453751 | -5.438589 |
6,383 | 3,297,103 | Ir9Pm3 | 12 | -100.440451 | -5.425289 |
6,384 | 3,295,775 | C4Sm2 | 6 | -47.257823 | -5.109046 |
6,385 | 3,295,775 | C4Sm2 | 6 | -47.254913 | -5.106135 |
6,386 | 3,293,690 | C2Sm2 | 4 | -27.161122 | -1.414261 |
6,387 | 3,293,690 | C2Sm2 | 4 | -27.160096 | -1.413236 |
6,388 | 3,291,395 | Ir6Pm14 | 20 | -130.640334 | -9.989457 |
6,389 | 3,291,395 | Ir6Pm14 | 20 | -130.626763 | -9.975886 |
6,390 | 3,286,601 | Fe17Ho2 | 19 | -153.372019 | -12.012539 |
6,391 | 3,286,601 | Fe17Ho2 | 19 | -153.175855 | -11.816374 |
6,392 | 3,286,601 | Fe17Ho2 | 19 | -151.672076 | -10.312596 |
6,393 | 3,287,310 | La12Sn8 | 20 | -104.061826 | -9.583975 |
6,394 | 3,287,310 | La12Sn8 | 20 | -104.030446 | -9.552595 |
6,395 | 3,299,702 | La7Sn | 8 | -40.019281 | 0.113551 |
6,396 | 3,299,702 | La7Sn | 8 | -40.017612 | 0.115219 |
6,397 | 3,291,417 | Mo14W6 | 20 | -220.458497 | -13.47485 |
6,398 | 3,291,417 | Mo14W6 | 20 | -220.458497 | -13.47485 |
6,399 | 3,291,416 | Mo6W14 | 20 | -236.254606 | -14.291405 |
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