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 |
|---|---|---|---|---|---|
8,300 | 3,295,842 | Co2Pr | 3 | -19.150243 | -0.971839 |
8,301 | 3,295,842 | Co2Pr | 3 | -19.150243 | -0.971839 |
8,302 | 3,293,538 | La2Pr2 | 4 | -19.3403 | 0.393059 |
8,303 | 3,293,538 | La2Pr2 | 4 | -19.340053 | 0.393306 |
8,304 | 3,286,859 | La2Pr3 | 5 | -24.135076 | 0.315309 |
8,305 | 3,286,859 | La2Pr3 | 5 | -24.134725 | 0.315659 |
8,306 | 3,286,858 | La12Pr8 | 20 | -95.480935 | 4.051121 |
8,307 | 3,286,858 | La12Pr8 | 20 | -95.480341 | 4.051715 |
8,308 | 3,289,348 | La3Pr13 | 16 | -76.730367 | 0.039924 |
8,309 | 3,289,348 | La3Pr13 | 16 | -76.729279 | 0.041012 |
8,310 | 3,297,611 | La4Pr | 5 | -24.403863 | 0.91178 |
8,311 | 3,297,611 | La4Pr | 5 | -24.403863 | 0.91178 |
8,312 | 3,291,503 | La6Pr14 | 20 | -93.503966 | 3.432314 |
8,313 | 3,291,503 | La6Pr14 | 20 | -93.503244 | 3.433036 |
8,314 | 3,294,592 | La4Pr2 | 6 | -29.18993 | 0.842738 |
8,315 | 3,294,592 | La4Pr2 | 6 | -29.189643 | 0.843026 |
8,316 | 3,293,349 | La7Pr5 | 12 | -56.895638 | 2.73707 |
8,317 | 3,293,349 | La7Pr5 | 12 | -56.89524 | 2.737468 |
8,318 | 3,297,612 | LaPr4 | 5 | -23.98308 | 0.034675 |
8,319 | 3,297,612 | LaPr4 | 5 | -23.982684 | 0.035072 |
8,320 | 3,288,774 | La2Pr5 | 7 | -33.009765 | 0.87467 |
8,321 | 3,288,774 | La2Pr5 | 7 | -33.009453 | 0.874982 |
8,322 | 3,292,192 | La5Pr4 | 9 | -42.926192 | 1.690182 |
8,323 | 3,292,192 | La5Pr4 | 9 | -42.925565 | 1.690809 |
8,324 | 3,285,956 | Na13Sb2 | 15 | -25.387929 | 4.969795 |
8,325 | 3,285,956 | Na13Sb2 | 15 | -25.23019 | 5.127534 |
8,326 | 3,285,956 | Na13Sb2 | 15 | -24.976215 | 5.38151 |
8,327 | 3,286,769 | Na3Sb2 | 5 | -13.929702 | -0.183491 |
8,328 | 3,286,769 | Na3Sb2 | 5 | -13.906246 | -0.160034 |
8,329 | 3,299,602 | Au6In | 7 | -22.341781 | 0.121998 |
8,330 | 3,299,602 | Au6In | 7 | -22.25781 | 0.205968 |
8,331 | 3,299,602 | Au6In | 7 | -21.949507 | 0.514271 |
8,332 | 3,299,602 | Au6In | 7 | -22.231606 | 0.232172 |
8,333 | 3,299,602 | Au6In | 7 | -22.153043 | 0.310735 |
8,334 | 3,299,602 | Au6In | 7 | -22.143236 | 0.320542 |
8,335 | 3,298,106 | Ba8Hg2 | 10 | -17.468906 | 3.821627 |
8,336 | 3,298,106 | Ba8Hg2 | 10 | -17.447459 | 3.843074 |
8,337 | 3,294,412 | BaHg12 | 13 | -4.67572 | -1.033782 |
8,338 | 3,294,412 | BaHg12 | 13 | -4.506896 | -0.864958 |
8,339 | 3,286,372 | Ba2Hg13 | 15 | -10.734398 | -4.368551 |
8,340 | 3,286,372 | Ba2Hg13 | 15 | -10.617237 | -4.251389 |
8,341 | 3,288,769 | Ba10Hg4 | 14 | -24.483205 | 2.255147 |
8,342 | 3,288,769 | Ba10Hg4 | 14 | -24.458665 | 2.279688 |
8,343 | 3,299,418 | BaHg6 | 7 | -2.345627 | 0.795568 |
8,344 | 3,299,418 | BaHg6 | 7 | -2.644294 | 0.496902 |
8,345 | 3,299,418 | BaHg6 | 7 | -2.564838 | 0.576357 |
8,346 | 3,299,418 | BaHg6 | 7 | -2.635097 | 0.506098 |
8,347 | 3,299,418 | BaHg6 | 7 | -2.555169 | 0.586026 |
8,348 | 3,299,418 | BaHg6 | 7 | -2.378114 | 0.763081 |
8,349 | 3,299,418 | BaHg6 | 7 | -1.774337 | 1.366858 |
8,350 | 3,299,418 | BaHg6 | 7 | -2.361489 | 0.779706 |
8,351 | 3,299,418 | BaHg6 | 7 | -2.263742 | 0.877453 |
8,352 | 3,299,418 | BaHg6 | 7 | -1.399819 | 1.741376 |
8,353 | 3,299,418 | BaHg6 | 7 | -2.188745 | 0.95245 |
8,354 | 3,299,418 | BaHg6 | 7 | -1.774328 | 1.366867 |
8,355 | 3,299,418 | BaHg6 | 7 | -1.544609 | 1.596586 |
8,356 | 3,299,418 | BaHg6 | 7 | -1.47769 | 1.663506 |
8,357 | 3,287,939 | Sn3Tl2 | 5 | -16.269235 | 0.236599 |
8,358 | 3,287,939 | Sn3Tl2 | 5 | -16.261871 | 0.243962 |
8,359 | 3,293,435 | Sn7Tl6 | 13 | -41.885282 | -0.53828 |
8,360 | 3,293,435 | Sn7Tl6 | 13 | -41.8649 | -0.517898 |
8,361 | 3,299,575 | SnTl6 | 7 | -17.800439 | -0.964934 |
8,362 | 3,299,575 | SnTl6 | 7 | -17.801157 | -0.965652 |
8,363 | 3,298,622 | SnTl5 | 6 | -15.757502 | -1.047041 |
8,364 | 3,298,622 | SnTl5 | 6 | -15.992745 | -1.282284 |
8,365 | 3,298,622 | SnTl5 | 6 | -15.776188 | -1.065726 |
8,366 | 3,298,622 | SnTl5 | 6 | -11.463837 | 3.246625 |
8,367 | 3,298,622 | SnTl5 | 6 | -15.311644 | -0.601182 |
8,368 | 3,298,622 | SnTl5 | 6 | -13.883183 | 0.827279 |
8,369 | 3,298,623 | Sn5Tl | 6 | -22.161531 | 0.38976 |
8,370 | 3,298,623 | Sn5Tl | 6 | -22.161843 | 0.389448 |
8,371 | 3,286,274 | Sn13Tl2 | 15 | -55.025471 | 2.332859 |
8,372 | 3,286,274 | Sn13Tl2 | 15 | -54.864651 | 2.493678 |
8,373 | 3,286,274 | Sn13Tl2 | 15 | -54.836611 | 2.521719 |
8,374 | 3,297,254 | Sn8Tl2 | 10 | -36.07863 | 0.853451 |
8,375 | 3,297,254 | Sn8Tl2 | 10 | -36.068334 | 0.863748 |
8,376 | 3,288,071 | Sn2Tl3 | 5 | -15.03053 | -0.484903 |
8,377 | 3,288,071 | Sn2Tl3 | 5 | -15.022328 | -0.476702 |
8,378 | 3,290,253 | Sn3Tl4 | 7 | -20.79187 | -0.035952 |
8,379 | 3,290,253 | Sn3Tl4 | 7 | -20.776534 | -0.020615 |
8,380 | 3,297,255 | Sn2Tl8 | 10 | -26.632219 | -1.46138 |
8,381 | 3,297,255 | Sn2Tl8 | 10 | -26.537572 | -1.366733 |
8,382 | 3,300,098 | SnTl8 | 9 | -22.779413 | -1.693824 |
8,383 | 3,300,098 | SnTl8 | 9 | -23.193338 | -2.107749 |
8,384 | 3,300,098 | SnTl8 | 9 | -22.898246 | -1.812657 |
8,385 | 3,300,098 | SnTl8 | 9 | -22.763485 | -1.677895 |
8,386 | 3,300,098 | SnTl8 | 9 | -22.649032 | -1.563443 |
8,387 | 3,300,098 | SnTl8 | 9 | -22.742919 | -1.657329 |
8,388 | 3,300,098 | SnTl8 | 9 | -16.516616 | 4.568973 |
8,389 | 3,300,098 | SnTl8 | 9 | -12.772089 | 8.3135 |
8,390 | 3,300,098 | SnTl8 | 9 | -10.783346 | 10.302243 |
8,391 | 3,293,153 | Sc5Y7 | 12 | -74.709182 | 2.808406 |
8,392 | 3,293,153 | Sc5Y7 | 12 | -74.708421 | 2.809167 |
8,393 | 3,292,009 | Sc4Y5 | 9 | -57.057199 | 1.117263 |
8,394 | 3,292,009 | Sc4Y5 | 9 | -57.034414 | 1.140048 |
8,395 | 3,294,712 | Sc8Y4 | 12 | -75.729385 | 2.223452 |
8,396 | 3,294,712 | Sc8Y4 | 12 | -75.729455 | 2.223382 |
8,397 | 3,290,330 | Sc5Y3 | 8 | -50.765308 | 1.154889 |
8,398 | 3,290,330 | Sc5Y3 | 8 | -50.732034 | 1.188163 |
8,399 | 3,289,917 | Sc6Y8 | 14 | -88.471286 | 1.99008 |
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