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 |
|---|---|---|---|---|---|
9,200 | 3,296,277 | Cu2F6 | 8 | -29.584504 | 8.640819 |
9,201 | 3,296,277 | Cu2F6 | 8 | -29.499583 | 8.72574 |
9,202 | 3,296,277 | Cu2F6 | 8 | -29.417104 | 8.808219 |
9,203 | 3,296,277 | Cu2F6 | 8 | -29.13034 | 9.094982 |
9,204 | 3,300,244 | Pr8Tl | 9 | -40.973622 | -1.112379 |
9,205 | 3,300,244 | Pr8Tl | 9 | -41.068124 | -1.20688 |
9,206 | 3,300,244 | Pr8Tl | 9 | -40.942111 | -1.080868 |
9,207 | 3,300,244 | Pr8Tl | 9 | -40.074369 | -0.213125 |
9,208 | 3,300,244 | Pr8Tl | 9 | -39.953487 | -0.092243 |
9,209 | 3,300,244 | Pr8Tl | 9 | -38.675804 | 1.18544 |
9,210 | 3,300,244 | Pr8Tl | 9 | -37.760811 | 2.100433 |
9,211 | 3,300,244 | Pr8Tl | 9 | -36.119706 | 3.741538 |
9,212 | 3,300,244 | Pr8Tl | 9 | -34.230322 | 5.630921 |
9,213 | 3,300,244 | Pr8Tl | 9 | -23.614193 | 16.247051 |
9,214 | 3,300,244 | Pr8Tl | 9 | -14.536183 | 25.325061 |
9,215 | 3,292,091 | Rb5Tl4 | 9 | -14.750234 | 0.688892 |
9,216 | 3,292,091 | Rb5Tl4 | 9 | -14.702204 | 0.736922 |
9,217 | 3,286,493 | Rb2Tl17 | 19 | -42.694658 | -3.793354 |
9,218 | 3,286,493 | Rb2Tl17 | 19 | -42.703687 | -3.802383 |
9,219 | 3,289,752 | Rb3Tl4 | 7 | -12.580532 | 0.083012 |
9,220 | 3,289,752 | Rb3Tl4 | 7 | -12.524406 | 0.139137 |
9,221 | 3,295,613 | Rb4Tl8 | 12 | -23.966022 | -1.414518 |
9,222 | 3,295,613 | Rb4Tl8 | 12 | -23.898501 | -1.346997 |
9,223 | 3,289,249 | Rb3Tl13 | 16 | -34.062836 | -2.27391 |
9,224 | 3,289,249 | Rb3Tl13 | 16 | -33.944924 | -2.155998 |
9,225 | 3,294,332 | RbTl12 | 13 | -29.53363 | -2.645329 |
9,226 | 3,294,332 | RbTl12 | 13 | -29.44263 | -2.554329 |
9,227 | 3,296,579 | Ga2Sm6 | 8 | -36.26601 | -1.633794 |
9,228 | 3,296,579 | Ga2Sm6 | 8 | -36.265458 | -1.633243 |
9,229 | 3,289,733 | Ga4Sc3 | 7 | -35.099423 | -2.271364 |
9,230 | 3,289,733 | Ga4Sc3 | 7 | -35.097371 | -2.269311 |
9,231 | 3,286,713 | Ga2Sc3 | 5 | -27.46319 | -1.232514 |
9,232 | 3,286,713 | Ga2Sc3 | 5 | -27.568032 | -1.337356 |
9,233 | 3,286,713 | Ga2Sc3 | 5 | -27.373834 | -1.143159 |
9,234 | 3,286,713 | Ga2Sc3 | 5 | -27.262758 | -1.032082 |
9,235 | 3,286,713 | Ga2Sc3 | 5 | -27.037251 | -0.806575 |
9,236 | 3,286,713 | Ga2Sc3 | 5 | -26.929799 | -0.699123 |
9,237 | 3,286,713 | Ga2Sc3 | 5 | -26.811501 | -0.580825 |
9,238 | 3,286,713 | Ga2Sc3 | 5 | -26.590669 | -0.359993 |
9,239 | 3,286,713 | Ga2Sc3 | 5 | -26.408828 | -0.178153 |
9,240 | 3,286,713 | Ga2Sc3 | 5 | -25.600587 | 0.630089 |
9,241 | 3,286,713 | Ga2Sc3 | 5 | -25.490599 | 0.740076 |
9,242 | 3,286,713 | Ga2Sc3 | 5 | -25.439875 | 0.7908 |
9,243 | 3,286,713 | Ga2Sc3 | 5 | -23.752128 | 2.478548 |
9,244 | 3,286,713 | Ga2Sc3 | 5 | -23.118892 | 3.111784 |
9,245 | 3,286,713 | Ga2Sc3 | 5 | -23.019051 | 3.211625 |
9,246 | 3,286,713 | Ga2Sc3 | 5 | -22.354618 | 3.876058 |
9,247 | 3,286,713 | Ga2Sc3 | 5 | -18.747208 | 7.483468 |
9,248 | 3,286,713 | Ga2Sc3 | 5 | -17.701174 | 8.529502 |
9,249 | 3,286,713 | Ga2Sc3 | 5 | -16.481933 | 9.748743 |
9,250 | 3,287,323 | Ga3Sc2 | 5 | -24.038764 | -1.053827 |
9,251 | 3,287,323 | Ga3Sc2 | 5 | -24.038645 | -1.053708 |
9,252 | 3,290,202 | Ga6Sc8 | 14 | -76.278396 | -4.130799 |
9,253 | 3,290,202 | Ga6Sc8 | 14 | -76.278395 | -4.130799 |
9,254 | 3,290,829 | Ga10Sc6 | 16 | -77.845566 | -5.592064 |
9,255 | 3,290,829 | Ga10Sc6 | 16 | -77.845635 | -5.592133 |
9,256 | 3,297,944 | Ga2Sc8 | 10 | -57.991628 | 0.961201 |
9,257 | 3,297,944 | Ga2Sc8 | 10 | -57.989715 | 0.963114 |
9,258 | 3,286,176 | Al2Pr13 | 15 | -70.354799 | -0.758751 |
9,259 | 3,286,176 | Al2Pr13 | 15 | -70.353747 | -0.757699 |
9,260 | 3,292,280 | Cd5O4 | 9 | -30.807956 | 3.629611 |
9,261 | 3,292,280 | Cd5O4 | 9 | -30.718079 | 3.719487 |
9,262 | 3,287,051 | Cd6O4 | 10 | -31.331597 | 3.915474 |
9,263 | 3,287,051 | Cd6O4 | 10 | -31.224615 | 4.022456 |
9,264 | 3,298,050 | Rh2Sr8 | 10 | -29.983295 | 4.120883 |
9,265 | 3,298,050 | Rh2Sr8 | 10 | -29.972233 | 4.131945 |
9,266 | 3,295,938 | MoPt2 | 3 | -22.586212 | 0.406743 |
9,267 | 3,295,938 | MoPt2 | 3 | -22.549808 | 0.443147 |
9,268 | 3,295,938 | MoPt2 | 3 | -22.514453 | 0.478501 |
9,269 | 3,298,467 | Ce4Ni16 | 20 | -120.825982 | -2.903194 |
9,270 | 3,298,467 | Ce4Ni16 | 20 | -120.452635 | -2.529848 |
9,271 | 3,298,467 | Ce4Ni16 | 20 | -120.291606 | -2.368819 |
9,272 | 3,296,890 | Ce3Ni9 | 12 | -74.519346 | -3.130063 |
9,273 | 3,296,890 | Ce3Ni9 | 12 | -74.525487 | -3.136204 |
9,274 | 3,294,319 | CeNi12 | 13 | -76.913509 | -1.95866 |
9,275 | 3,294,319 | CeNi12 | 13 | -76.518596 | -1.563747 |
9,276 | 3,294,319 | CeNi12 | 13 | -76.450409 | -1.49556 |
9,277 | 3,285,509 | Nb2Ta13 | 15 | -157.195367 | 15.332926 |
9,278 | 3,285,509 | Nb2Ta13 | 15 | -157.191734 | 15.336559 |
9,279 | 3,290,406 | Nb5Ta3 | 8 | -84.745738 | 0.637411 |
9,280 | 3,290,406 | Nb5Ta3 | 8 | -84.745605 | 0.637544 |
9,281 | 3,289,289 | Nb13Ta3 | 16 | -166.592885 | -0.884847 |
9,282 | 3,289,289 | Nb13Ta3 | 16 | -166.59428 | -0.886242 |
9,283 | 3,289,545 | Nb3Ta4 | 7 | -77.589218 | -0.560593 |
9,284 | 3,289,545 | Nb3Ta4 | 7 | -77.588922 | -0.560298 |
9,285 | 3,299,623 | Nb6Ta | 7 | -69.650483 | 2.319881 |
9,286 | 3,299,623 | Nb6Ta | 7 | -69.651254 | 2.31911 |
9,287 | 3,298,019 | Nb2Ta8 | 10 | -109.818429 | 4.076375 |
9,288 | 3,298,019 | Nb2Ta8 | 10 | -109.817085 | 4.077719 |
9,289 | 3,297,531 | P8Tc2 | 10 | -66.779621 | 1.661938 |
9,290 | 3,297,531 | P8Tc2 | 10 | -66.777452 | 1.664107 |
9,291 | 3,295,478 | Er2Pt4 | 6 | -39.139783 | -3.824117 |
9,292 | 3,295,478 | Er2Pt4 | 6 | -39.12871 | -3.813044 |
9,293 | 3,287,182 | Sb4Zr6 | 10 | -72.086394 | -1.583556 |
9,294 | 3,287,182 | Sb4Zr6 | 10 | -72.08638 | -1.583542 |
9,295 | 3,287,933 | Sb6Zr4 | 10 | -62.607122 | -1.000635 |
9,296 | 3,287,933 | Sb6Zr4 | 10 | -62.6055 | -0.999012 |
9,297 | 3,298,278 | Sb2Zr8 | 10 | -79.033851 | 0.365337 |
9,298 | 3,298,278 | Sb2Zr8 | 10 | -79.033893 | 0.365295 |
9,299 | 3,288,619 | Sb4Zr10 | 14 | -108.111697 | -2.290644 |
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