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 |
|---|---|---|---|---|---|
10,444,300 | 6,150,148 | C4B8 | 12 | -85.71696 | 3.006374 |
10,444,301 | 6,150,148 | C4B8 | 12 | -85.586985 | 3.136349 |
10,444,302 | 6,150,148 | C4B8 | 12 | -85.378218 | 3.345116 |
10,444,303 | 6,150,148 | C4B8 | 12 | -85.185607 | 3.537727 |
10,444,304 | 6,150,148 | C4B8 | 12 | -85.012738 | 3.710596 |
10,444,305 | 6,150,148 | C4B8 | 12 | -84.616159 | 4.107174 |
10,444,306 | 6,150,148 | C4B8 | 12 | -84.985931 | 3.737402 |
10,444,307 | 6,150,148 | C4B8 | 12 | -84.709124 | 4.01421 |
10,444,308 | 6,150,148 | C4B8 | 12 | -84.585803 | 4.13753 |
10,444,309 | 6,150,148 | C4B8 | 12 | -84.448142 | 4.275192 |
10,444,310 | 6,150,148 | C4B8 | 12 | -84.306567 | 4.416767 |
10,444,311 | 6,150,148 | C4B8 | 12 | -84.168799 | 4.554535 |
10,444,312 | 6,150,148 | C4B8 | 12 | -84.001986 | 4.721347 |
10,444,313 | 6,150,148 | C4B8 | 12 | -83.786968 | 4.936365 |
10,444,314 | 6,150,148 | C4B8 | 12 | -83.158477 | 5.564857 |
10,444,315 | 6,150,148 | C4B8 | 12 | -82.980698 | 5.742636 |
10,444,316 | 6,150,148 | C4B8 | 12 | -80.007066 | 8.716267 |
10,444,317 | 6,150,154 | C4B8 | 12 | -85.880017 | 2.843317 |
10,444,318 | 6,150,154 | C4B8 | 12 | -85.717006 | 3.006328 |
10,444,319 | 6,150,154 | C4B8 | 12 | -85.468105 | 3.255229 |
10,444,320 | 6,150,154 | C4B8 | 12 | -85.279447 | 3.443887 |
10,444,321 | 6,150,154 | C4B8 | 12 | -85.144448 | 3.578886 |
10,444,322 | 6,150,154 | C4B8 | 12 | -84.929062 | 3.794272 |
10,444,323 | 6,150,154 | C4B8 | 12 | -84.805314 | 3.91802 |
10,444,324 | 6,150,154 | C4B8 | 12 | -84.630601 | 4.092733 |
10,444,325 | 6,150,154 | C4B8 | 12 | -84.186296 | 4.537037 |
10,444,326 | 6,150,154 | C4B8 | 12 | -83.067876 | 5.655458 |
10,444,327 | 6,150,154 | C4B8 | 12 | -79.371067 | 9.352266 |
10,444,328 | 6,150,160 | C4B8 | 12 | -86.009036 | 2.714298 |
10,444,329 | 6,150,160 | C4B8 | 12 | -85.877832 | 2.845501 |
10,444,330 | 6,150,160 | C4B8 | 12 | -85.750749 | 2.972584 |
10,444,331 | 6,150,160 | C4B8 | 12 | -85.390445 | 3.332889 |
10,444,332 | 6,150,160 | C4B8 | 12 | -85.656247 | 3.067087 |
10,444,333 | 6,150,160 | C4B8 | 12 | -85.533473 | 3.18986 |
10,444,334 | 6,150,160 | C4B8 | 12 | -85.412469 | 3.310864 |
10,444,335 | 6,150,160 | C4B8 | 12 | -85.267229 | 3.456105 |
10,444,336 | 6,150,160 | C4B8 | 12 | -85.109103 | 3.614231 |
10,444,337 | 6,150,160 | C4B8 | 12 | -84.975224 | 3.748109 |
10,444,338 | 6,150,160 | C4B8 | 12 | -84.222953 | 4.50038 |
10,444,339 | 6,150,160 | C4B8 | 12 | -79.936825 | 8.786508 |
10,444,340 | 6,150,168 | C4B8 | 12 | -85.185744 | 3.537589 |
10,444,341 | 6,150,168 | C4B8 | 12 | -85.060152 | 3.663181 |
10,444,342 | 6,150,168 | C4B8 | 12 | -84.86417 | 3.859164 |
10,444,343 | 6,150,168 | C4B8 | 12 | -84.705666 | 4.017667 |
10,444,344 | 6,150,168 | C4B8 | 12 | -84.568853 | 4.15448 |
10,444,345 | 6,150,168 | C4B8 | 12 | -84.446683 | 4.27665 |
10,444,346 | 6,150,168 | C4B8 | 12 | -84.320292 | 4.403042 |
10,444,347 | 6,150,168 | C4B8 | 12 | -84.141742 | 4.581592 |
10,444,348 | 6,150,168 | C4B8 | 12 | -83.813382 | 4.909951 |
10,444,349 | 6,150,168 | C4B8 | 12 | -83.332653 | 5.390681 |
10,444,350 | 6,150,168 | C4B8 | 12 | -82.449826 | 6.273508 |
10,444,351 | 6,150,168 | C4B8 | 12 | -78.883359 | 9.839974 |
10,444,352 | 6,150,176 | C4B8 | 12 | -85.052676 | 3.670658 |
10,444,353 | 6,150,176 | C4B8 | 12 | -84.932418 | 3.790916 |
10,444,354 | 6,150,176 | C4B8 | 12 | -84.811177 | 3.912157 |
10,444,355 | 6,150,176 | C4B8 | 12 | -84.603112 | 4.120221 |
10,444,356 | 6,150,176 | C4B8 | 12 | -84.187047 | 4.536287 |
10,444,357 | 6,150,176 | C4B8 | 12 | -83.291424 | 5.43191 |
10,444,358 | 6,150,176 | C4B8 | 12 | -79.249597 | 9.473737 |
10,444,359 | 6,150,180 | C4B8 | 12 | -86.112487 | 2.610847 |
10,444,360 | 6,150,180 | C4B8 | 12 | -85.983177 | 2.740157 |
10,444,361 | 6,150,180 | C4B8 | 12 | -85.852806 | 2.870528 |
10,444,362 | 6,150,180 | C4B8 | 12 | -85.727905 | 2.995429 |
10,444,363 | 6,150,180 | C4B8 | 12 | -85.599129 | 3.124205 |
10,444,364 | 6,150,180 | C4B8 | 12 | -85.450986 | 3.272348 |
10,444,365 | 6,150,180 | C4B8 | 12 | -85.323827 | 3.399507 |
10,444,366 | 6,150,180 | C4B8 | 12 | -85.198944 | 3.52439 |
10,444,367 | 6,150,180 | C4B8 | 12 | -85.064643 | 3.658691 |
10,444,368 | 6,150,180 | C4B8 | 12 | -84.942038 | 3.781296 |
10,444,369 | 6,150,180 | C4B8 | 12 | -84.805397 | 3.917936 |
10,444,370 | 6,150,180 | C4B8 | 12 | -84.681689 | 4.041645 |
10,444,371 | 6,150,180 | C4B8 | 12 | -84.559246 | 4.164087 |
10,444,372 | 6,150,180 | C4B8 | 12 | -84.394389 | 4.328944 |
10,444,373 | 6,150,180 | C4B8 | 12 | -84.151038 | 4.572296 |
10,444,374 | 6,150,180 | C4B8 | 12 | -83.935052 | 4.788281 |
10,444,375 | 6,150,180 | C4B8 | 12 | -83.773408 | 4.949925 |
10,444,376 | 6,150,180 | C4B8 | 12 | -83.637958 | 5.085376 |
10,444,377 | 6,150,180 | C4B8 | 12 | -83.161205 | 5.562129 |
10,444,378 | 6,150,180 | C4B8 | 12 | -83.017467 | 5.705866 |
10,444,379 | 6,150,180 | C4B8 | 12 | -79.485127 | 9.238207 |
10,444,380 | 6,150,189 | C4B8 | 12 | -85.267547 | 3.455786 |
10,444,381 | 6,150,189 | C4B8 | 12 | -85.136832 | 3.586502 |
10,444,382 | 6,150,189 | C4B8 | 12 | -84.959251 | 3.764083 |
10,444,383 | 6,150,189 | C4B8 | 12 | -84.798051 | 3.925282 |
10,444,384 | 6,150,189 | C4B8 | 12 | -84.600206 | 4.123127 |
10,444,385 | 6,150,189 | C4B8 | 12 | -84.399307 | 4.324027 |
10,444,386 | 6,150,189 | C4B8 | 12 | -84.210646 | 4.512688 |
10,444,387 | 6,150,189 | C4B8 | 12 | -83.730055 | 4.993279 |
10,444,388 | 6,150,189 | C4B8 | 12 | -79.644447 | 9.078886 |
10,444,389 | 6,147,838 | C2B10 | 12 | -80.588615 | 5.712677 |
10,444,390 | 6,147,838 | C2B10 | 12 | -80.461493 | 5.839799 |
10,444,391 | 6,147,838 | C2B10 | 12 | -80.262458 | 6.038834 |
10,444,392 | 6,147,838 | C2B10 | 12 | -80.077916 | 6.223375 |
10,444,393 | 6,147,838 | C2B10 | 12 | -79.677843 | 6.623449 |
10,444,394 | 6,147,838 | C2B10 | 12 | -79.299817 | 7.001475 |
10,444,395 | 6,147,838 | C2B10 | 12 | -79.109338 | 7.191954 |
10,444,396 | 6,147,838 | C2B10 | 12 | -78.810059 | 7.491233 |
10,444,397 | 6,147,838 | C2B10 | 12 | -78.514408 | 7.786884 |
10,444,398 | 6,147,838 | C2B10 | 12 | -78.338016 | 7.963276 |
10,444,399 | 6,147,838 | C2B10 | 12 | -78.146942 | 8.15435 |
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