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 |
|---|---|---|---|---|---|
1,300 | 3,290,644 | Pu10Sb6 | 16 | -174.74759 | -3.160347 |
1,301 | 3,290,644 | Pu10Sb6 | 16 | -174.36739 | -2.780146 |
1,302 | 3,290,644 | Pu10Sb6 | 16 | -174.007838 | -2.420595 |
1,303 | 3,290,644 | Pu10Sb6 | 16 | -173.293246 | -1.706003 |
1,304 | 3,290,644 | Pu10Sb6 | 16 | -171.047625 | 0.539618 |
1,305 | 3,290,644 | Pu10Sb6 | 16 | -170.246226 | 1.341018 |
1,306 | 3,290,644 | Pu10Sb6 | 16 | -170.862736 | 0.724508 |
1,307 | 3,290,644 | Pu10Sb6 | 16 | -169.779323 | 1.80792 |
1,308 | 3,290,644 | Pu10Sb6 | 16 | -162.769497 | 8.817747 |
1,309 | 3,294,381 | Fe12Ta | 13 | -98.244139 | 6.98243 |
1,310 | 3,294,381 | Fe12Ta | 13 | -98.097984 | 7.128585 |
1,311 | 3,300,231 | MoTa8 | 9 | -105.975714 | -2.374684 |
1,312 | 3,300,231 | MoTa8 | 9 | -105.974225 | -2.373194 |
1,313 | 3,296,176 | Pu4Sc12 | 16 | -132.026349 | 4.626409 |
1,314 | 3,296,176 | Pu4Sc12 | 16 | -131.857697 | 4.795061 |
1,315 | 3,296,176 | Pu4Sc12 | 16 | -131.697166 | 4.955591 |
1,316 | 3,296,176 | Pu4Sc12 | 16 | -131.525628 | 5.127129 |
1,317 | 3,296,176 | Pu4Sc12 | 16 | -131.104705 | 5.548052 |
1,318 | 3,296,176 | Pu4Sc12 | 16 | -130.888462 | 5.764295 |
1,319 | 3,296,176 | Pu4Sc12 | 16 | -130.666802 | 5.985956 |
1,320 | 3,296,176 | Pu4Sc12 | 16 | -130.406937 | 6.24582 |
1,321 | 3,296,176 | Pu4Sc12 | 16 | -130.16313 | 6.489627 |
1,322 | 3,288,000 | Cl3Pu2 | 5 | -41.472226 | -2.438734 |
1,323 | 3,288,000 | Cl3Pu2 | 5 | -41.422212 | -2.38872 |
1,324 | 3,288,000 | Cl3Pu2 | 5 | -41.287299 | -2.253806 |
1,325 | 3,288,000 | Cl3Pu2 | 5 | -40.791157 | -1.757665 |
1,326 | 3,285,648 | Pt13Rh2 | 15 | -91.560322 | 9.717241 |
1,327 | 3,285,648 | Pt13Rh2 | 15 | -91.562839 | 9.714725 |
1,328 | 3,293,805 | Pu6Tc6 | 12 | -146.981389 | -1.215767 |
1,329 | 3,293,805 | Pu6Tc6 | 12 | -146.78068 | -1.015058 |
1,330 | 3,293,805 | Pu6Tc6 | 12 | -146.651401 | -0.885779 |
1,331 | 3,293,805 | Pu6Tc6 | 12 | -146.288675 | -0.523053 |
1,332 | 3,293,805 | Pu6Tc6 | 12 | -146.165017 | -0.399395 |
1,333 | 3,293,805 | Pu6Tc6 | 12 | -145.85234 | -0.086718 |
1,334 | 3,293,805 | Pu6Tc6 | 12 | -145.553916 | 0.211705 |
1,335 | 3,293,805 | Pu6Tc6 | 12 | -145.253025 | 0.512597 |
1,336 | 3,294,362 | Au12Pu | 13 | -47.238864 | 6.736505 |
1,337 | 3,294,362 | Au12Pu | 13 | -47.244338 | 6.731032 |
1,338 | 3,292,525 | Pu4Se5 | 9 | -79.338028 | 2.846852 |
1,339 | 3,292,525 | Pu4Se5 | 9 | -79.248026 | 2.936855 |
1,340 | 3,292,525 | Pu4Se5 | 9 | -79.154928 | 3.029953 |
1,341 | 3,292,525 | Pu4Se5 | 9 | -79.083845 | 3.101035 |
1,342 | 3,287,281 | Pd12Ta8 | 20 | -156.58583 | 3.716832 |
1,343 | 3,287,281 | Pd12Ta8 | 20 | -156.562251 | 3.740411 |
1,344 | 3,290,303 | As8Pu6 | 14 | -134.913375 | -6.621622 |
1,345 | 3,290,303 | As8Pu6 | 14 | -134.912038 | -6.620285 |
1,346 | 3,296,985 | Pu4Ti12 | 16 | -150.168536 | 8.254458 |
1,347 | 3,296,985 | Pu4Ti12 | 16 | -150.163648 | 8.259347 |
1,348 | 3,289,711 | Ge4Pu3 | 7 | -59.649052 | 4.17009 |
1,349 | 3,289,711 | Ge4Pu3 | 7 | -59.630284 | 4.188858 |
1,350 | 3,291,003 | Pb3Pu5 | 8 | -82.568627 | 0.733878 |
1,351 | 3,291,003 | Pb3Pu5 | 8 | -82.416401 | 0.886104 |
1,352 | 3,291,003 | Pb3Pu5 | 8 | -82.719186 | 0.583318 |
1,353 | 3,291,003 | Pb3Pu5 | 8 | -82.626237 | 0.676268 |
1,354 | 3,291,003 | Pb3Pu5 | 8 | -82.499483 | 0.803022 |
1,355 | 3,291,003 | Pb3Pu5 | 8 | -82.291852 | 1.010652 |
1,356 | 3,291,003 | Pb3Pu5 | 8 | -81.697874 | 1.60463 |
1,357 | 3,291,003 | Pb3Pu5 | 8 | -82.262095 | 1.04041 |
1,358 | 3,291,003 | Pb3Pu5 | 8 | -81.951162 | 1.351343 |
1,359 | 3,291,003 | Pb3Pu5 | 8 | -81.734518 | 1.567987 |
1,360 | 3,291,003 | Pb3Pu5 | 8 | -81.431449 | 1.871056 |
1,361 | 3,291,003 | Pb3Pu5 | 8 | -81.30522 | 1.997285 |
1,362 | 3,291,003 | Pb3Pu5 | 8 | -81.163914 | 2.138591 |
1,363 | 3,291,003 | Pb3Pu5 | 8 | -80.531099 | 2.771406 |
1,364 | 3,299,703 | Hg7Sn | 8 | -5.743744 | -1.074295 |
1,365 | 3,299,703 | Hg7Sn | 8 | -5.740604 | -1.071155 |
1,366 | 3,299,857 | In7Pu | 8 | -34.309024 | -0.591832 |
1,367 | 3,299,857 | In7Pu | 8 | -34.285796 | -0.568604 |
1,368 | 3,299,384 | Ga12Pu2 | 14 | -67.978665 | 0.665431 |
1,369 | 3,299,384 | Ga12Pu2 | 14 | -67.760055 | 0.884041 |
1,370 | 3,289,861 | P3Pu4 | 7 | -79.280692 | -2.818799 |
1,371 | 3,289,861 | P3Pu4 | 7 | -79.18107 | -2.719176 |
1,372 | 3,289,861 | P3Pu4 | 7 | -79.000898 | -2.539005 |
1,373 | 3,289,861 | P3Pu4 | 7 | -75.592395 | 0.869498 |
1,374 | 3,289,861 | P3Pu4 | 7 | -75.574876 | 0.887017 |
1,375 | 3,290,901 | Pu3Tl5 | 8 | -54.810567 | -0.595663 |
1,376 | 3,290,901 | Pu3Tl5 | 8 | -54.35579 | -0.140886 |
1,377 | 3,290,901 | Pu3Tl5 | 8 | -54.230751 | -0.015847 |
1,378 | 3,290,901 | Pu3Tl5 | 8 | -54.091266 | 0.123638 |
1,379 | 3,290,901 | Pu3Tl5 | 8 | -53.984682 | 0.230222 |
1,380 | 3,290,901 | Pu3Tl5 | 8 | -53.846024 | 0.36888 |
1,381 | 3,290,901 | Pu3Tl5 | 8 | -53.758807 | 0.456097 |
1,382 | 3,290,901 | Pu3Tl5 | 8 | -53.521726 | 0.693177 |
1,383 | 3,290,901 | Pu3Tl5 | 8 | -53.335554 | 0.87935 |
1,384 | 3,290,901 | Pu3Tl5 | 8 | -53.146495 | 1.068409 |
1,385 | 3,290,901 | Pu3Tl5 | 8 | -53.045926 | 1.168977 |
1,386 | 3,290,901 | Pu3Tl5 | 8 | -52.67335 | 1.541554 |
1,387 | 3,297,720 | Br8Pu2 | 10 | -52.906501 | -1.037432 |
1,388 | 3,297,720 | Br8Pu2 | 10 | -52.813633 | -0.944564 |
1,389 | 3,298,934 | Pu2Sc10 | 12 | -91.246181 | 3.25792 |
1,390 | 3,298,934 | Pu2Sc10 | 12 | -91.113699 | 3.390402 |
1,391 | 3,290,309 | Mn8Pu6 | 14 | -155.677024 | 0.116444 |
1,392 | 3,290,309 | Mn8Pu6 | 14 | -155.668638 | 0.124831 |
1,393 | 3,299,882 | Pb7Pu | 8 | -40.516612 | -1.12967 |
1,394 | 3,299,882 | Pb7Pu | 8 | -40.474509 | -1.087567 |
1,395 | 3,290,308 | P8Pu6 | 14 | -142.444423 | -6.352227 |
1,396 | 3,290,308 | P8Pu6 | 14 | -142.441443 | -6.349247 |
1,397 | 3,295,124 | Br4Pu2 | 6 | -43.816276 | -3.351844 |
1,398 | 3,295,124 | Br4Pu2 | 6 | -43.747939 | -3.283508 |
1,399 | 3,295,124 | Br4Pu2 | 6 | -43.641817 | -3.177385 |
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