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 |
|---|---|---|---|---|---|
10,446,300 | 6,150,692 | C3B9 | 12 | -80.832516 | 6.679797 |
10,446,301 | 6,150,692 | C3B9 | 12 | -80.689285 | 6.823028 |
10,446,302 | 6,150,692 | C3B9 | 12 | -80.490256 | 7.022057 |
10,446,303 | 6,150,692 | C3B9 | 12 | -79.938058 | 7.574255 |
10,446,304 | 6,150,692 | C3B9 | 12 | -77.126406 | 10.385907 |
10,446,305 | 6,147,077 | C4B6 | 10 | -71.983927 | 2.759532 |
10,446,306 | 6,147,077 | C4B6 | 10 | -71.871568 | 2.87189 |
10,446,307 | 6,147,077 | C4B6 | 10 | -71.288687 | 3.454772 |
10,446,308 | 6,147,077 | C4B6 | 10 | -71.101535 | 3.641924 |
10,446,309 | 6,147,077 | C4B6 | 10 | -67.659122 | 7.084337 |
10,446,310 | 6,147,093 | C4B6 | 10 | -71.015111 | 3.728348 |
10,446,311 | 6,147,093 | C4B6 | 10 | -70.761243 | 3.982215 |
10,446,312 | 6,147,093 | C4B6 | 10 | -70.356321 | 4.387137 |
10,446,313 | 6,147,093 | C4B6 | 10 | -70.043544 | 4.699915 |
10,446,314 | 6,147,093 | C4B6 | 10 | -67.414617 | 7.328841 |
10,446,315 | 6,147,095 | C4B6 | 10 | -72.730298 | 2.013161 |
10,446,316 | 6,147,095 | C4B6 | 10 | -72.605291 | 2.138168 |
10,446,317 | 6,147,095 | C4B6 | 10 | -72.498354 | 2.245104 |
10,446,318 | 6,147,095 | C4B6 | 10 | -72.397616 | 2.345842 |
10,446,319 | 6,147,095 | C4B6 | 10 | -72.276188 | 2.467271 |
10,446,320 | 6,147,095 | C4B6 | 10 | -72.109604 | 2.633855 |
10,446,321 | 6,147,095 | C4B6 | 10 | -71.363399 | 3.38006 |
10,446,322 | 6,147,095 | C4B6 | 10 | -71.158083 | 3.585376 |
10,446,323 | 6,147,095 | C4B6 | 10 | -67.672447 | 7.071012 |
10,446,324 | 6,147,106 | C4B6 | 10 | -72.019141 | 2.724318 |
10,446,325 | 6,147,106 | C4B6 | 10 | -71.895493 | 2.847965 |
10,446,326 | 6,147,106 | C4B6 | 10 | -71.23634 | 3.507118 |
10,446,327 | 6,147,106 | C4B6 | 10 | -71.041242 | 3.702216 |
10,446,328 | 6,147,106 | C4B6 | 10 | -67.643997 | 7.099462 |
10,446,329 | 6,147,114 | C4B6 | 10 | -72.138153 | 2.605306 |
10,446,330 | 6,147,114 | C4B6 | 10 | -72.025373 | 2.718086 |
10,446,331 | 6,147,114 | C4B6 | 10 | -71.924035 | 2.819424 |
10,446,332 | 6,147,114 | C4B6 | 10 | -71.704688 | 3.038771 |
10,446,333 | 6,147,114 | C4B6 | 10 | -71.600963 | 3.142495 |
10,446,334 | 6,147,114 | C4B6 | 10 | -71.398009 | 3.34545 |
10,446,335 | 6,147,114 | C4B6 | 10 | -67.794381 | 6.949078 |
10,446,336 | 6,147,114 | C4B6 | 10 | -71.121729 | 3.62173 |
10,446,337 | 6,147,114 | C4B6 | 10 | -70.392841 | 4.350617 |
10,446,338 | 6,147,114 | C4B6 | 10 | -70.096012 | 4.647446 |
10,446,339 | 6,147,114 | C4B6 | 10 | -67.655904 | 7.087555 |
10,446,340 | 6,147,122 | C4B6 | 10 | -71.242253 | 3.501206 |
10,446,341 | 6,147,122 | C4B6 | 10 | -71.007258 | 3.736201 |
10,446,342 | 6,147,122 | C4B6 | 10 | -70.75941 | 3.984048 |
10,446,343 | 6,147,122 | C4B6 | 10 | -70.993767 | 3.749691 |
10,446,344 | 6,147,122 | C4B6 | 10 | -70.87256 | 3.870899 |
10,446,345 | 6,147,122 | C4B6 | 10 | -70.69812 | 4.045338 |
10,446,346 | 6,147,122 | C4B6 | 10 | -70.550432 | 4.193026 |
10,446,347 | 6,147,122 | C4B6 | 10 | -70.307751 | 4.435708 |
10,446,348 | 6,147,122 | C4B6 | 10 | -70.152237 | 4.591222 |
10,446,349 | 6,147,122 | C4B6 | 10 | -70.011977 | 4.731482 |
10,446,350 | 6,147,122 | C4B6 | 10 | -69.893728 | 4.849731 |
10,446,351 | 6,147,122 | C4B6 | 10 | -69.603513 | 5.139946 |
10,446,352 | 6,147,122 | C4B6 | 10 | -69.231077 | 5.512382 |
10,446,353 | 6,147,122 | C4B6 | 10 | -66.928856 | 7.814603 |
10,446,354 | 6,147,192 | C4B6 | 10 | -73.672481 | 1.070978 |
10,446,355 | 6,147,192 | C4B6 | 10 | -73.5603 | 1.183159 |
10,446,356 | 6,147,192 | C4B6 | 10 | -73.196056 | 1.547403 |
10,446,357 | 6,147,192 | C4B6 | 10 | -72.645694 | 2.097765 |
10,446,358 | 6,147,192 | C4B6 | 10 | -72.346846 | 2.396613 |
10,446,359 | 6,147,192 | C4B6 | 10 | -71.68093 | 3.062529 |
10,446,360 | 6,147,192 | C4B6 | 10 | -71.576603 | 3.166856 |
10,446,361 | 6,147,192 | C4B6 | 10 | -71.094048 | 3.64941 |
10,446,362 | 6,147,192 | C4B6 | 10 | -70.974146 | 3.769313 |
10,446,363 | 6,147,192 | C4B6 | 10 | -70.515111 | 4.228348 |
10,446,364 | 6,147,192 | C4B6 | 10 | -69.906332 | 4.837127 |
10,446,365 | 6,147,192 | C4B6 | 10 | -69.680925 | 5.062534 |
10,446,366 | 6,147,192 | C4B6 | 10 | -66.76464 | 7.978819 |
10,446,367 | 6,147,213 | C4B6 | 10 | -73.401294 | 1.342165 |
10,446,368 | 6,147,224 | C4B6 | 10 | -72.530022 | 2.213436 |
10,446,369 | 6,147,224 | C4B6 | 10 | -72.424617 | 2.318842 |
10,446,370 | 6,147,224 | C4B6 | 10 | -72.294065 | 2.449394 |
10,446,371 | 6,147,224 | C4B6 | 10 | -72.193098 | 2.550361 |
10,446,372 | 6,147,224 | C4B6 | 10 | -72.091008 | 2.652451 |
10,446,373 | 6,147,224 | C4B6 | 10 | -71.983894 | 2.759565 |
10,446,374 | 6,147,224 | C4B6 | 10 | -71.816291 | 2.927168 |
10,446,375 | 6,147,224 | C4B6 | 10 | -71.568987 | 3.174471 |
10,446,376 | 6,147,224 | C4B6 | 10 | -70.769313 | 3.974146 |
10,446,377 | 6,147,224 | C4B6 | 10 | -70.609297 | 4.134162 |
10,446,378 | 6,147,224 | C4B6 | 10 | -67.192554 | 7.550905 |
10,446,379 | 6,147,230 | C4B6 | 10 | -73.038924 | 1.704534 |
10,446,380 | 6,147,230 | C4B6 | 10 | -72.90136 | 1.842099 |
10,446,381 | 6,147,230 | C4B6 | 10 | -72.728645 | 2.014813 |
10,446,382 | 6,147,230 | C4B6 | 10 | -72.495978 | 2.24748 |
10,446,383 | 6,147,230 | C4B6 | 10 | -72.258785 | 2.484673 |
10,446,384 | 6,147,230 | C4B6 | 10 | -71.601102 | 3.142356 |
10,446,385 | 6,147,230 | C4B6 | 10 | -72.245283 | 2.498176 |
10,446,386 | 6,147,230 | C4B6 | 10 | -71.991165 | 2.752294 |
10,446,387 | 6,147,230 | C4B6 | 10 | -71.867297 | 2.876161 |
10,446,388 | 6,147,230 | C4B6 | 10 | -71.677655 | 3.065804 |
10,446,389 | 6,147,230 | C4B6 | 10 | -71.551063 | 3.192396 |
10,446,390 | 6,147,230 | C4B6 | 10 | -71.447231 | 3.296227 |
10,446,391 | 6,147,230 | C4B6 | 10 | -71.255674 | 3.487785 |
10,446,392 | 6,147,230 | C4B6 | 10 | -70.544605 | 4.198854 |
10,446,393 | 6,147,230 | C4B6 | 10 | -70.353524 | 4.389935 |
10,446,394 | 6,147,230 | C4B6 | 10 | -67.188379 | 7.55508 |
10,446,395 | 6,147,247 | C4B6 | 10 | -73.061758 | 1.681701 |
10,446,396 | 6,147,247 | C4B6 | 10 | -72.941775 | 1.801683 |
10,446,397 | 6,147,247 | C4B6 | 10 | -72.806987 | 1.936472 |
10,446,398 | 6,147,247 | C4B6 | 10 | -72.657915 | 2.085544 |
10,446,399 | 6,147,247 | C4B6 | 10 | -72.507047 | 2.236412 |
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