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 |
|---|---|---|---|---|---|
10,445,200 | 6,150,523 | C8B4 | 12 | -96.705032 | -3.137615 |
10,445,201 | 6,150,523 | C8B4 | 12 | -96.550094 | -2.982676 |
10,445,202 | 6,150,523 | C8B4 | 12 | -96.460912 | -2.893495 |
10,445,203 | 6,150,524 | C8B4 | 12 | -96.676719 | -3.109301 |
10,445,204 | 6,150,524 | C8B4 | 12 | -96.556374 | -2.988957 |
10,445,205 | 6,150,571 | C8B4 | 12 | -96.67928 | -3.111862 |
10,445,206 | 6,150,571 | C8B4 | 12 | -96.582069 | -3.014652 |
10,445,207 | 6,146,839 | C6B2 | 8 | -66.678352 | -3.492726 |
10,445,208 | 6,146,839 | C6B2 | 8 | -66.595331 | -3.409705 |
10,445,209 | 6,146,844 | C6B2 | 8 | -66.464209 | -3.278583 |
10,445,210 | 6,146,844 | C6B2 | 8 | -66.407479 | -3.221853 |
10,445,211 | 6,146,879 | C6B2 | 8 | -66.034437 | -2.848811 |
10,445,212 | 6,146,879 | C6B2 | 8 | -65.945401 | -2.759775 |
10,445,213 | 6,146,879 | C6B2 | 8 | -65.790404 | -2.604778 |
10,445,214 | 6,146,879 | C6B2 | 8 | -65.879525 | -2.693899 |
10,445,215 | 6,146,879 | C6B2 | 8 | -65.728299 | -2.542674 |
10,445,216 | 6,146,879 | C6B2 | 8 | -65.561681 | -2.376056 |
10,445,217 | 6,146,887 | C6B2 | 8 | -66.464076 | -3.278451 |
10,445,218 | 6,146,887 | C6B2 | 8 | -66.350509 | -3.164884 |
10,445,219 | 6,146,887 | C6B2 | 8 | -66.212199 | -3.026573 |
10,445,220 | 6,146,920 | C6B2 | 8 | -66.361444 | -3.175818 |
10,445,221 | 6,146,920 | C6B2 | 8 | -66.254292 | -3.068667 |
10,445,222 | 6,146,920 | C6B2 | 8 | -66.122211 | -2.936585 |
10,445,223 | 6,146,922 | C6B2 | 8 | -65.975723 | -2.790098 |
10,445,224 | 6,146,922 | C6B2 | 8 | -65.863181 | -2.677556 |
10,445,225 | 6,146,947 | C6B2 | 8 | -65.888817 | -2.703191 |
10,445,226 | 6,146,947 | C6B2 | 8 | -65.881082 | -2.695457 |
10,445,227 | 6,146,960 | C6B2 | 8 | -66.191196 | -3.00557 |
10,445,228 | 6,146,960 | C6B2 | 8 | -65.997785 | -2.812159 |
10,445,229 | 6,146,960 | C6B2 | 8 | -66.015308 | -2.829682 |
10,445,230 | 6,146,988 | C6B2 | 8 | -66.607524 | -3.421898 |
10,445,231 | 6,146,988 | C6B2 | 8 | -66.421084 | -3.235459 |
10,445,232 | 6,146,988 | C6B2 | 8 | -66.448225 | -3.262599 |
10,445,233 | 6,147,014 | C6B2 | 8 | -66.253837 | -3.068211 |
10,445,234 | 6,147,014 | C6B2 | 8 | -66.161365 | -2.975739 |
10,445,235 | 6,147,014 | C6B2 | 8 | -65.848369 | -2.662744 |
10,445,236 | 6,147,516 | C9B3 | 12 | -99.471568 | -4.69313 |
10,445,237 | 6,147,516 | C9B3 | 12 | -99.322205 | -4.543767 |
10,445,238 | 6,147,516 | C9B3 | 12 | -99.099884 | -4.321446 |
10,445,239 | 6,147,518 | C9B3 | 12 | -99.177426 | -4.398987 |
10,445,240 | 6,147,518 | C9B3 | 12 | -99.026668 | -4.24823 |
10,445,241 | 6,147,518 | C9B3 | 12 | -98.846684 | -4.068245 |
10,445,242 | 6,147,519 | C9B3 | 12 | -99.324481 | -4.546043 |
10,445,243 | 6,147,519 | C9B3 | 12 | -99.205962 | -4.427524 |
10,445,244 | 6,147,520 | C9B3 | 12 | -99.870939 | -5.0925 |
10,445,245 | 6,147,520 | C9B3 | 12 | -99.736494 | -4.958055 |
10,445,246 | 6,147,520 | C9B3 | 12 | -99.21519 | -4.436752 |
10,445,247 | 6,147,522 | C9B3 | 12 | -99.781158 | -5.00272 |
10,445,248 | 6,147,522 | C9B3 | 12 | -99.654909 | -4.876471 |
10,445,249 | 6,147,522 | C9B3 | 12 | -99.251218 | -4.47278 |
10,445,250 | 6,147,528 | C9B3 | 12 | -99.137528 | -4.359089 |
10,445,251 | 6,147,528 | C9B3 | 12 | -99.134553 | -4.356115 |
10,445,252 | 6,147,529 | C9B3 | 12 | -99.577563 | -4.799125 |
10,445,253 | 6,147,529 | C9B3 | 12 | -99.378449 | -4.600011 |
10,445,254 | 6,147,539 | C9B3 | 12 | -99.699678 | -4.92124 |
10,445,255 | 6,147,539 | C9B3 | 12 | -99.469422 | -4.690984 |
10,445,256 | 6,147,539 | C9B3 | 12 | -99.360449 | -4.582011 |
10,445,257 | 6,147,912 | C9B3 | 12 | -99.600072 | -4.821634 |
10,445,258 | 6,147,912 | C9B3 | 12 | -99.388299 | -4.609861 |
10,445,259 | 6,147,912 | C9B3 | 12 | -99.223668 | -4.44523 |
10,445,260 | 6,147,915 | C9B3 | 12 | -99.245615 | -4.467177 |
10,445,261 | 6,147,915 | C9B3 | 12 | -99.049264 | -4.270825 |
10,445,262 | 6,147,918 | C9B3 | 12 | -99.432487 | -4.654049 |
10,445,263 | 6,147,918 | C9B3 | 12 | -99.303739 | -4.5253 |
10,445,264 | 6,147,922 | C9B3 | 12 | -99.219797 | -4.441359 |
10,445,265 | 6,147,922 | C9B3 | 12 | -99.050521 | -4.272083 |
10,445,266 | 6,147,922 | C9B3 | 12 | -98.707267 | -3.928829 |
10,445,267 | 6,147,935 | C9B3 | 12 | -99.194247 | -4.415808 |
10,445,268 | 6,147,935 | C9B3 | 12 | -99.03364 | -4.255202 |
10,445,269 | 6,147,935 | C9B3 | 12 | -98.951697 | -4.173258 |
10,445,270 | 6,147,978 | C9B3 | 12 | -99.254479 | -4.47604 |
10,445,271 | 6,147,978 | C9B3 | 12 | -99.034488 | -4.256049 |
10,445,272 | 6,149,165 | C9B3 | 12 | -98.931965 | -4.153527 |
10,445,273 | 6,149,165 | C9B3 | 12 | -98.67077 | -3.892332 |
10,445,274 | 6,149,166 | C9B3 | 12 | -99.061511 | -4.283073 |
10,445,275 | 6,149,166 | C9B3 | 12 | -98.894249 | -4.115811 |
10,445,276 | 6,149,166 | C9B3 | 12 | -98.721524 | -3.943086 |
10,445,277 | 6,149,848 | C9B3 | 12 | -99.363835 | -4.585396 |
10,445,278 | 6,149,848 | C9B3 | 12 | -99.095625 | -4.317187 |
10,445,279 | 6,149,859 | C9B3 | 12 | -99.218067 | -4.439629 |
10,445,280 | 6,149,859 | C9B3 | 12 | -99.089937 | -4.311499 |
10,445,281 | 6,149,859 | C9B3 | 12 | -98.936756 | -4.158318 |
10,445,282 | 6,149,859 | C9B3 | 12 | -98.820241 | -4.041803 |
10,445,283 | 6,148,486 | C9B3 | 12 | -98.96402 | -4.185582 |
10,445,284 | 6,148,486 | C9B3 | 12 | -98.831391 | -4.052953 |
10,445,285 | 6,148,486 | C9B3 | 12 | -98.481843 | -3.703405 |
10,445,286 | 6,148,487 | C9B3 | 12 | -99.161406 | -4.382967 |
10,445,287 | 6,148,487 | C9B3 | 12 | -99.023393 | -4.244954 |
10,445,288 | 6,148,490 | C9B3 | 12 | -99.545309 | -4.766871 |
10,445,289 | 6,148,490 | C9B3 | 12 | -99.039815 | -4.261377 |
10,445,290 | 6,148,495 | C9B3 | 12 | -99.544854 | -4.766415 |
10,445,291 | 6,148,495 | C9B3 | 12 | -99.11537 | -4.336932 |
10,445,292 | 6,148,496 | C9B3 | 12 | -99.286448 | -4.50801 |
10,445,293 | 6,148,496 | C9B3 | 12 | -99.175764 | -4.397325 |
10,445,294 | 6,148,718 | C9B3 | 12 | -99.690998 | -4.912559 |
10,445,295 | 6,148,718 | C9B3 | 12 | -99.56481 | -4.786371 |
10,445,296 | 6,148,718 | C9B3 | 12 | -99.307352 | -4.528913 |
10,445,297 | 6,148,727 | C9B3 | 12 | -99.367417 | -4.588978 |
10,445,298 | 6,148,727 | C9B3 | 12 | -99.156479 | -4.37804 |
10,445,299 | 6,148,727 | C9B3 | 12 | -98.951091 | -4.172653 |
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