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 |
|---|---|---|---|---|---|
4,200 | 3,299,452 | Cu6Mg | 7 | -19.59016 | 4.618431 |
4,201 | 3,299,452 | Cu6Mg | 7 | -20.02288 | 4.185711 |
4,202 | 3,299,452 | Cu6Mg | 7 | -19.760422 | 4.448169 |
4,203 | 3,299,452 | Cu6Mg | 7 | -19.636053 | 4.572538 |
4,204 | 3,299,452 | Cu6Mg | 7 | -18.264407 | 5.944184 |
4,205 | 3,299,452 | Cu6Mg | 7 | -10.072913 | 14.135678 |
4,206 | 3,299,452 | Cu6Mg | 7 | -17.037927 | 7.170664 |
4,207 | 3,299,452 | Cu6Mg | 7 | -14.296375 | 9.912216 |
4,208 | 3,293,862 | Ce2Ir2 | 4 | -32.07905 | -0.661074 |
4,209 | 3,293,862 | Ce2Ir2 | 4 | -32.075969 | -0.657993 |
4,210 | 3,297,998 | Ce8Ir2 | 10 | -67.583248 | 4.296452 |
4,211 | 3,297,998 | Ce8Ir2 | 10 | -67.531626 | 4.348074 |
4,212 | 3,286,317 | Li13Sb2 | 15 | -34.219751 | 4.878761 |
4,213 | 3,286,317 | Li13Sb2 | 15 | -34.053513 | 5.044999 |
4,214 | 3,300,465 | IrTi8 | 9 | -73.099125 | 2.73518 |
4,215 | 3,300,465 | IrTi8 | 9 | -73.091076 | 2.743229 |
4,216 | 3,295,637 | Li4Sb2 | 6 | -19.067793 | -0.970957 |
4,217 | 3,295,637 | Li4Sb2 | 6 | -19.040566 | -0.943731 |
4,218 | 3,297,802 | Ir2Ti8 | 10 | -84.197399 | 0.602272 |
4,219 | 3,297,802 | Ir2Ti8 | 10 | -84.188683 | 0.610988 |
4,220 | 3,287,521 | Ca4Sn6 | 10 | -37.30236 | -2.021699 |
4,221 | 3,287,521 | Ca4Sn6 | 10 | -37.305272 | -2.024611 |
4,222 | 3,287,523 | Sm4Sn6 | 10 | -49.441909 | -6.240524 |
4,223 | 3,287,523 | Sm4Sn6 | 10 | -49.438875 | -6.237489 |
4,224 | 3,294,211 | Cl2F2 | 4 | -6.632242 | 10.261892 |
4,225 | 3,294,211 | Cl2F2 | 4 | -6.591211 | 10.302923 |
4,226 | 3,294,211 | Cl2F2 | 4 | -6.518051 | 10.376083 |
4,227 | 3,294,211 | Cl2F2 | 4 | -6.462905 | 10.431229 |
4,228 | 3,294,211 | Cl2F2 | 4 | -6.368735 | 10.525399 |
4,229 | 3,287,774 | Cl4F6 | 10 | -21.510147 | 22.523123 |
4,230 | 3,287,774 | Cl4F6 | 10 | -21.379408 | 22.653862 |
4,231 | 3,287,774 | Cl4F6 | 10 | -21.277854 | 22.755415 |
4,232 | 3,287,774 | Cl4F6 | 10 | -21.118592 | 22.914678 |
4,233 | 3,287,774 | Cl4F6 | 10 | -20.783574 | 23.249696 |
4,234 | 3,287,774 | Cl4F6 | 10 | -20.681927 | 23.351342 |
4,235 | 3,287,774 | Cl4F6 | 10 | -20.453128 | 23.580142 |
4,236 | 3,287,774 | Cl4F6 | 10 | -20.143281 | 23.889988 |
4,237 | 3,293,192 | Cu7Te5 | 12 | -43.337495 | 2.49273 |
4,238 | 3,293,192 | Cu7Te5 | 12 | -43.13409 | 2.696135 |
4,239 | 3,295,206 | Cu4Te8 | 12 | -41.396263 | 4.966955 |
4,240 | 3,295,206 | Cu4Te8 | 12 | -41.325751 | 5.037468 |
4,241 | 3,297,737 | Cu2Te8 | 10 | -32.412883 | 6.460018 |
4,242 | 3,297,737 | Cu2Te8 | 10 | -32.304174 | 6.568727 |
4,243 | 3,297,737 | Cu2Te8 | 10 | -32.263192 | 6.609709 |
4,244 | 3,291,313 | Co6Ti14 | 20 | -157.455153 | -0.050374 |
4,245 | 3,291,313 | Co6Ti14 | 20 | -157.450849 | -0.046071 |
4,246 | 3,286,383 | Co17Ti2 | 19 | -136.758059 | -5.619099 |
4,247 | 3,286,383 | Co17Ti2 | 19 | -136.184417 | -5.045457 |
4,248 | 3,286,383 | Co17Ti2 | 19 | -136.240868 | -5.101908 |
4,249 | 3,297,805 | Co2Ti8 | 10 | -77.245031 | 3.085286 |
4,250 | 3,297,805 | Co2Ti8 | 10 | -77.243613 | 3.086704 |
4,251 | 3,299,218 | Co2Ti10 | 12 | -91.431681 | 5.61587 |
4,252 | 3,299,218 | Co2Ti10 | 12 | -91.430653 | 5.616898 |
4,253 | 3,291,483 | Dy6Pb14 | 20 | -83.69019 | -7.059655 |
4,254 | 3,291,483 | Dy6Pb14 | 20 | -83.670819 | -7.040283 |
4,255 | 3,287,180 | N6Nb4 | 10 | -97.832582 | -2.868617 |
4,256 | 3,287,180 | N6Nb4 | 10 | -97.725135 | -2.761171 |
4,257 | 3,287,180 | N6Nb4 | 10 | -97.622769 | -2.658804 |
4,258 | 3,287,180 | N6Nb4 | 10 | -97.491296 | -2.527332 |
4,259 | 3,287,180 | N6Nb4 | 10 | -97.534377 | -2.570412 |
4,260 | 3,295,646 | Nb8S4 | 12 | -102.974482 | -0.808986 |
4,261 | 3,295,646 | Nb8S4 | 12 | -102.969913 | -0.804417 |
4,262 | 3,295,809 | Mo2N | 3 | -29.468079 | -0.759595 |
4,263 | 3,295,809 | Mo2N | 3 | -29.465932 | -0.757447 |
4,264 | 3,293,207 | Nb5S7 | 12 | -89.813357 | -1.38924 |
4,265 | 3,293,207 | Nb5S7 | 12 | -89.80604 | -1.381923 |
4,266 | 3,289,681 | Nb8S6 | 14 | -111.419943 | 1.665857 |
4,267 | 3,289,681 | Nb8S6 | 14 | -111.412166 | 1.673633 |
4,268 | 3,299,084 | Cl10Nb2 | 12 | -47.831958 | 5.494925 |
4,269 | 3,299,084 | Cl10Nb2 | 12 | -47.718015 | 5.608868 |
4,270 | 3,294,924 | Nb2S4 | 6 | -41.6392 | 0.282629 |
4,271 | 3,294,924 | Nb2S4 | 6 | -41.634839 | 0.28699 |
4,272 | 3,290,276 | Ga4Nb3 | 7 | -42.816043 | 0.500557 |
4,273 | 3,290,276 | Ga4Nb3 | 7 | -42.813318 | 0.503283 |
4,274 | 3,287,146 | Ga8Nb12 | 20 | -147.244492 | -0.367624 |
4,275 | 3,287,146 | Ga8Nb12 | 20 | -147.235631 | -0.358763 |
4,276 | 3,286,951 | Cd4Li6 | 10 | -17.343123 | -0.103987 |
4,277 | 3,286,951 | Cd4Li6 | 10 | -17.232356 | 0.00678 |
4,278 | 3,291,195 | Ga3Nb7 | 10 | -81.775256 | -1.594903 |
4,279 | 3,291,195 | Ga3Nb7 | 10 | -81.77531 | -1.594957 |
4,280 | 3,292,904 | Ga5Nb6 | 11 | -75.700435 | 1.036691 |
4,281 | 3,292,904 | Ga5Nb6 | 11 | -75.695805 | 1.041321 |
4,282 | 3,292,905 | Ga6Nb5 | 11 | -70.366261 | -0.371054 |
4,283 | 3,292,905 | Ga6Nb5 | 11 | -70.361684 | -0.366478 |
4,284 | 3,287,092 | Cu3Ga2 | 5 | -18.678201 | -0.845341 |
4,285 | 3,287,092 | Cu3Ga2 | 5 | -18.596015 | -0.763156 |
4,286 | 3,288,944 | Cu14Ga4 | 18 | -68.092493 | -2.465506 |
4,287 | 3,288,944 | Cu14Ga4 | 18 | -67.61961 | -1.992623 |
4,288 | 3,292,825 | Cu5Ga6 | 11 | -38.768166 | -0.250222 |
4,289 | 3,292,825 | Cu5Ga6 | 11 | -38.564367 | -0.046424 |
4,290 | 3,289,221 | Cu13Ga3 | 16 | -63.042003 | -4.458866 |
4,291 | 3,289,221 | Cu13Ga3 | 16 | -62.879795 | -4.296658 |
4,292 | 3,289,221 | Cu13Ga3 | 16 | -62.529454 | -3.946317 |
4,293 | 3,289,944 | Cu8Ga6 | 14 | -51.424043 | -1.670624 |
4,294 | 3,289,944 | Cu8Ga6 | 14 | -51.189223 | -1.435803 |
4,295 | 3,295,647 | Cu2Nb4 | 6 | -48.270194 | -0.617433 |
4,296 | 3,292,512 | Te5Y4 | 9 | -51.307704 | -6.096198 |
4,297 | 3,292,512 | Te5Y4 | 9 | -51.30677 | -6.095264 |
4,298 | 3,299,366 | GeTi5 | 6 | -45.422667 | 1.427781 |
4,299 | 3,299,366 | GeTi5 | 6 | -45.422174 | 1.428274 |
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