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 |
|---|---|---|---|---|---|
5,300 | 3,290,698 | Ag3Al5 | 8 | -27.238663 | 0.420052 |
5,301 | 3,291,686 | Ag3Al8 | 11 | -37.423184 | 2.647611 |
5,302 | 3,291,686 | Ag3Al8 | 11 | -37.423286 | 2.647509 |
5,303 | 3,294,510 | Ag4Al8 | 12 | -41.263116 | 1.13165 |
5,304 | 3,294,510 | Ag4Al8 | 12 | -41.253971 | 1.140795 |
5,305 | 3,286,967 | Ag4Al6 | 10 | -33.361903 | 0.758143 |
5,306 | 3,286,967 | Ag4Al6 | 10 | -33.351158 | 0.768888 |
5,307 | 3,297,313 | Ag8Al2 | 10 | -29.87151 | -3.005023 |
5,308 | 3,297,313 | Ag8Al2 | 10 | -29.837647 | -2.971159 |
5,309 | 3,293,227 | Ag5Al7 | 12 | -39.878716 | 0.702661 |
5,310 | 3,293,227 | Ag5Al7 | 12 | -39.863126 | 0.718251 |
5,311 | 3,288,873 | Ag2Al5 | 7 | -23.515303 | 1.819441 |
5,312 | 3,288,873 | Ag2Al5 | 7 | -23.511286 | 1.823457 |
5,313 | 3,291,181 | Ag14Al6 | 20 | -62.297513 | -4.937759 |
5,314 | 3,291,181 | Ag14Al6 | 20 | -62.24208 | -4.882326 |
5,315 | 3,288,402 | Ag10Al4 | 14 | -44.198155 | -4.409005 |
5,316 | 3,288,402 | Ag10Al4 | 14 | -44.198256 | -4.409106 |
5,317 | 3,293,620 | Ag2Al2 | 4 | -13.36523 | -0.442568 |
5,318 | 3,293,620 | Ag2Al2 | 4 | -13.359563 | -0.436901 |
5,319 | 3,298,647 | Ag10Al2 | 12 | -36.333063 | -4.818633 |
5,320 | 3,298,647 | Ag10Al2 | 12 | -36.288806 | -4.774377 |
5,321 | 3,293,737 | As2S2 | 4 | -17.125265 | 4.073131 |
5,322 | 3,293,737 | As2S2 | 4 | -17.114107 | 4.084289 |
5,323 | 3,285,669 | Ru2Y13 | 15 | -103.947142 | -2.443723 |
5,324 | 3,285,669 | Ru2Y13 | 15 | -103.939215 | -2.435796 |
5,325 | 3,296,486 | Ru4Y12 | 16 | -118.49316 | -5.077191 |
5,326 | 3,296,486 | Ru4Y12 | 16 | -118.486747 | -5.070778 |
5,327 | 3,297,840 | Ru2Y8 | 10 | -71.67422 | -2.16754 |
5,328 | 3,297,840 | Ru2Y8 | 10 | -71.667647 | -2.160967 |
5,329 | 3,285,844 | Mo2Ni13 | 15 | -89.417623 | 4.052772 |
5,330 | 3,285,844 | Mo2Ni13 | 15 | -89.416181 | 4.054214 |
5,331 | 3,286,945 | Ce6Ru4 | 10 | -74.700485 | 2.385036 |
5,332 | 3,286,945 | Ce6Ru4 | 10 | -74.671398 | 2.414122 |
5,333 | 3,287,302 | Ce2Ru3 | 5 | -40.484778 | 0.470311 |
5,334 | 3,287,302 | Ce2Ru3 | 5 | -40.481319 | 0.47377 |
5,335 | 3,297,848 | Ce8Ru2 | 10 | -66.879869 | 5.380995 |
5,336 | 3,297,848 | Ce8Ru2 | 10 | -67.213969 | 5.046895 |
5,337 | 3,297,848 | Ce8Ru2 | 10 | -66.513907 | 5.746957 |
5,338 | 3,297,848 | Ce8Ru2 | 10 | -57.40368 | 14.857184 |
5,339 | 3,293,152 | Ce7Ru5 | 12 | -91.124908 | 1.860183 |
5,340 | 3,293,152 | Ce7Ru5 | 12 | -91.110472 | 1.874618 |
5,341 | 3,290,106 | Ce4Ru3 | 7 | -52.758404 | 1.683926 |
5,342 | 3,290,106 | Ce4Ru3 | 7 | -52.751158 | 1.691173 |
5,343 | 3,292,591 | Ce4Ru5 | 9 | -72.911856 | -0.157628 |
5,344 | 3,292,591 | Ce4Ru5 | 9 | -72.905631 | -0.151403 |
5,345 | 3,299,610 | Li6Pd | 7 | -17.383483 | 2.158391 |
5,346 | 3,299,610 | Li6Pd | 7 | -17.296252 | 2.245622 |
5,347 | 3,288,241 | Ce10Ru4 | 14 | -99.611008 | 4.448995 |
5,348 | 3,288,241 | Ce10Ru4 | 14 | -99.57832 | 4.481684 |
5,349 | 3,292,679 | N4Tm5 | 9 | -59.582306 | -1.224913 |
5,350 | 3,292,679 | N4Tm5 | 9 | -59.538917 | -1.181524 |
5,351 | 3,288,220 | Ba10Pt4 | 14 | -50.779131 | 2.036404 |
5,352 | 3,288,220 | Ba10Pt4 | 14 | -50.762526 | 2.053008 |
5,353 | 3,297,826 | Ba4Pt | 5 | -15.619858 | 1.544704 |
5,354 | 3,297,826 | Ba4Pt | 5 | -15.616492 | 1.548071 |
5,355 | 3,293,848 | Si4Tm4 | 8 | -45.816348 | -4.37592 |
5,356 | 3,293,848 | Si4Tm4 | 8 | -45.816267 | -4.375839 |
5,357 | 3,286,633 | Si2Tm3 | 5 | -27.417561 | -2.332737 |
5,358 | 3,286,633 | Si2Tm3 | 5 | -27.417503 | -2.332679 |
5,359 | 3,291,492 | Al6Tm14 | 20 | -88.188023 | -2.259329 |
5,360 | 3,291,492 | Al6Tm14 | 20 | -88.187918 | -2.259224 |
5,361 | 3,288,753 | Al4Tm10 | 14 | -62.557544 | -2.362008 |
5,362 | 3,288,753 | Al4Tm10 | 14 | -62.557485 | -2.36195 |
5,363 | 3,289,791 | Al4Tm3 | 7 | -31.302197 | -1.658928 |
5,364 | 3,289,791 | Al4Tm3 | 7 | -31.302197 | -1.658928 |
5,365 | 3,297,595 | Al2Tm8 | 10 | -43.039148 | 0.152448 |
5,366 | 3,297,595 | Al2Tm8 | 10 | -43.039025 | 0.152571 |
5,367 | 3,288,002 | N2Tm3 | 5 | -37.105024 | -5.744022 |
5,368 | 3,288,002 | N2Tm3 | 5 | -37.09777 | -5.736769 |
5,369 | 3,293,470 | Al7Tm6 | 13 | -58.031109 | -2.88193 |
5,370 | 3,293,470 | Al7Tm6 | 13 | -58.031079 | -2.8819 |
5,371 | 3,290,791 | Al6Tm10 | 16 | -72.016322 | -3.546065 |
5,372 | 3,290,791 | Al6Tm10 | 16 | -72.016322 | -3.546065 |
5,373 | 3,291,324 | Bi6F14 | 20 | -89.343475 | 6.11237 |
5,374 | 3,291,324 | Bi6F14 | 20 | -89.015732 | 6.440114 |
5,375 | 3,291,324 | Bi6F14 | 20 | -88.780486 | 6.675359 |
5,376 | 3,291,324 | Bi6F14 | 20 | -88.538975 | 6.916871 |
5,377 | 3,291,324 | Bi6F14 | 20 | -88.182249 | 7.273596 |
5,378 | 3,295,039 | BiF2 | 3 | -13.723433 | 0.478374 |
5,379 | 3,295,039 | BiF2 | 3 | -13.686851 | 0.514956 |
5,380 | 3,295,039 | BiF2 | 3 | -13.624758 | 0.577049 |
5,381 | 3,295,039 | BiF2 | 3 | -13.567376 | 0.634431 |
5,382 | 3,295,039 | BiF2 | 3 | -13.477977 | 0.72383 |
5,383 | 3,288,252 | Bi4F10 | 14 | -64.252515 | 2.799716 |
5,384 | 3,288,252 | Bi4F10 | 14 | -64.07385 | 2.978381 |
5,385 | 3,288,252 | Bi4F10 | 14 | -63.920348 | 3.131883 |
5,386 | 3,288,252 | Bi4F10 | 14 | -63.756126 | 3.296105 |
5,387 | 3,288,252 | Bi4F10 | 14 | -63.521499 | 3.530732 |
5,388 | 3,286,458 | Ni17Sc2 | 19 | -114.042036 | -4.320601 |
5,389 | 3,286,458 | Ni17Sc2 | 19 | -114.043825 | -4.32239 |
5,390 | 3,290,890 | Co3Zn5 | 8 | -27.724712 | -1.044386 |
5,391 | 3,290,890 | Co3Zn5 | 8 | -27.696553 | -1.016227 |
5,392 | 3,299,164 | Co5Zn | 6 | -36.345577 | -1.394476 |
5,393 | 3,299,164 | Co5Zn | 6 | -36.279523 | -1.328423 |
5,394 | 3,299,164 | Co5Zn | 6 | -36.160945 | -1.209845 |
5,395 | 3,299,164 | Co5Zn | 6 | -36.105793 | -1.154693 |
5,396 | 3,295,376 | CoZn2 | 3 | -8.862887 | 0.463106 |
5,397 | 3,295,376 | CoZn2 | 3 | -8.930501 | 0.395491 |
5,398 | 3,295,376 | CoZn2 | 3 | -8.807343 | 0.518649 |
5,399 | 3,295,376 | CoZn2 | 3 | -8.889259 | 0.436733 |
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