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 |
|---|---|---|---|---|---|
10,446,000 | 6,149,372 | C3B9 | 12 | -79.963905 | 7.548408 |
10,446,001 | 6,149,372 | C3B9 | 12 | -79.652298 | 7.860015 |
10,446,002 | 6,149,372 | C3B9 | 12 | -79.425291 | 8.087022 |
10,446,003 | 6,149,372 | C3B9 | 12 | -79.212468 | 8.299845 |
10,446,004 | 6,149,372 | C3B9 | 12 | -79.020269 | 8.492044 |
10,446,005 | 6,149,372 | C3B9 | 12 | -78.770667 | 8.741645 |
10,446,006 | 6,149,372 | C3B9 | 12 | -78.574895 | 8.937418 |
10,446,007 | 6,149,372 | C3B9 | 12 | -78.206252 | 9.306061 |
10,446,008 | 6,149,372 | C3B9 | 12 | -77.878892 | 9.633421 |
10,446,009 | 6,149,372 | C3B9 | 12 | -77.521128 | 9.991185 |
10,446,010 | 6,149,372 | C3B9 | 12 | -77.013565 | 10.498748 |
10,446,011 | 6,149,372 | C3B9 | 12 | -76.41258 | 11.099733 |
10,446,012 | 6,149,372 | C3B9 | 12 | -76.182146 | 11.330167 |
10,446,013 | 6,149,372 | C3B9 | 12 | -75.257149 | 12.255164 |
10,446,014 | 6,149,372 | C3B9 | 12 | -74.211347 | 13.300966 |
10,446,015 | 6,149,375 | C3B9 | 12 | -81.749333 | 5.76298 |
10,446,016 | 6,149,375 | C3B9 | 12 | -81.748093 | 5.76422 |
10,446,017 | 6,149,647 | C3B9 | 12 | -81.123693 | 6.38862 |
10,446,018 | 6,149,647 | C3B9 | 12 | -80.991233 | 6.52108 |
10,446,019 | 6,149,647 | C3B9 | 12 | -80.792221 | 6.720091 |
10,446,020 | 6,149,647 | C3B9 | 12 | -80.52054 | 6.991772 |
10,446,021 | 6,149,647 | C3B9 | 12 | -80.376697 | 7.135616 |
10,446,022 | 6,149,647 | C3B9 | 12 | -80.104327 | 7.407986 |
10,446,023 | 6,149,647 | C3B9 | 12 | -79.902381 | 7.609932 |
10,446,024 | 6,149,647 | C3B9 | 12 | -79.778604 | 7.733709 |
10,446,025 | 6,149,647 | C3B9 | 12 | -79.623031 | 7.889281 |
10,446,026 | 6,149,647 | C3B9 | 12 | -79.436291 | 8.076021 |
10,446,027 | 6,149,647 | C3B9 | 12 | -79.282108 | 8.230205 |
10,446,028 | 6,149,647 | C3B9 | 12 | -79.110229 | 8.402084 |
10,446,029 | 6,149,647 | C3B9 | 12 | -78.959692 | 8.55262 |
10,446,030 | 6,149,647 | C3B9 | 12 | -78.106047 | 9.406266 |
10,446,031 | 6,149,647 | C3B9 | 12 | -76.0824 | 11.429912 |
10,446,032 | 6,149,726 | C3B9 | 12 | -80.726331 | 6.785982 |
10,446,033 | 6,149,726 | C3B9 | 12 | -80.579801 | 6.932512 |
10,446,034 | 6,149,726 | C3B9 | 12 | -80.345518 | 7.166795 |
10,446,035 | 6,149,726 | C3B9 | 12 | -80.045963 | 7.46635 |
10,446,036 | 6,149,726 | C3B9 | 12 | -79.367582 | 8.14473 |
10,446,037 | 6,149,726 | C3B9 | 12 | -78.711764 | 8.800549 |
10,446,038 | 6,149,726 | C3B9 | 12 | -76.029764 | 11.482548 |
10,446,039 | 6,149,771 | C3B9 | 12 | -81.876141 | 5.636172 |
10,446,040 | 6,149,771 | C3B9 | 12 | -81.743639 | 5.768674 |
10,446,041 | 6,149,771 | C3B9 | 12 | -81.623439 | 5.888873 |
10,446,042 | 6,149,771 | C3B9 | 12 | -81.466562 | 6.045751 |
10,446,043 | 6,149,771 | C3B9 | 12 | -81.333945 | 6.178367 |
10,446,044 | 6,149,771 | C3B9 | 12 | -81.164489 | 6.347823 |
10,446,045 | 6,149,771 | C3B9 | 12 | -80.969876 | 6.542436 |
10,446,046 | 6,149,771 | C3B9 | 12 | -80.67745 | 6.834863 |
10,446,047 | 6,149,771 | C3B9 | 12 | -79.872526 | 7.639787 |
10,446,048 | 6,149,771 | C3B9 | 12 | -76.974194 | 10.538119 |
10,446,049 | 6,149,783 | C3B9 | 12 | -81.887517 | 5.624796 |
10,446,050 | 6,149,783 | C3B9 | 12 | -81.758238 | 5.754075 |
10,446,051 | 6,149,783 | C3B9 | 12 | -81.601054 | 5.911259 |
10,446,052 | 6,149,783 | C3B9 | 12 | -81.39663 | 6.115683 |
10,446,053 | 6,149,783 | C3B9 | 12 | -81.201564 | 6.310749 |
10,446,054 | 6,149,783 | C3B9 | 12 | -81.080398 | 6.431914 |
10,446,055 | 6,149,783 | C3B9 | 12 | -80.901814 | 6.610499 |
10,446,056 | 6,149,783 | C3B9 | 12 | -80.582158 | 6.930155 |
10,446,057 | 6,149,783 | C3B9 | 12 | -79.518566 | 7.993747 |
10,446,058 | 6,149,783 | C3B9 | 12 | -76.950222 | 10.562091 |
10,446,059 | 6,149,786 | C3B9 | 12 | -81.365069 | 6.147244 |
10,446,060 | 6,149,786 | C3B9 | 12 | -81.240393 | 6.27192 |
10,446,061 | 6,149,786 | C3B9 | 12 | -81.106634 | 6.405679 |
10,446,062 | 6,149,786 | C3B9 | 12 | -80.962801 | 6.549512 |
10,446,063 | 6,149,786 | C3B9 | 12 | -80.825434 | 6.686879 |
10,446,064 | 6,149,786 | C3B9 | 12 | -80.64488 | 6.867433 |
10,446,065 | 6,149,786 | C3B9 | 12 | -80.437146 | 7.075167 |
10,446,066 | 6,149,786 | C3B9 | 12 | -80.119052 | 7.393261 |
10,446,067 | 6,149,786 | C3B9 | 12 | -79.864232 | 7.648081 |
10,446,068 | 6,149,786 | C3B9 | 12 | -79.112879 | 8.399434 |
10,446,069 | 6,149,786 | C3B9 | 12 | -76.923377 | 10.588935 |
10,446,070 | 6,149,791 | C3B9 | 12 | -80.493789 | 7.018524 |
10,446,071 | 6,149,791 | C3B9 | 12 | -80.350884 | 7.161429 |
10,446,072 | 6,149,791 | C3B9 | 12 | -80.17407 | 7.338243 |
10,446,073 | 6,149,791 | C3B9 | 12 | -80.015439 | 7.496874 |
10,446,074 | 6,149,791 | C3B9 | 12 | -79.638317 | 7.873995 |
10,446,075 | 6,149,791 | C3B9 | 12 | -79.181023 | 8.331289 |
10,446,076 | 6,149,791 | C3B9 | 12 | -76.641417 | 10.870896 |
10,446,077 | 6,149,797 | C3B9 | 12 | -80.117783 | 7.39453 |
10,446,078 | 6,149,797 | C3B9 | 12 | -79.986004 | 7.526309 |
10,446,079 | 6,149,797 | C3B9 | 12 | -79.858768 | 7.653544 |
10,446,080 | 6,149,797 | C3B9 | 12 | -79.671565 | 7.840748 |
10,446,081 | 6,149,797 | C3B9 | 12 | -79.462419 | 8.049894 |
10,446,082 | 6,149,797 | C3B9 | 12 | -79.172955 | 8.339358 |
10,446,083 | 6,149,797 | C3B9 | 12 | -78.69161 | 8.820702 |
10,446,084 | 6,149,797 | C3B9 | 12 | -76.511693 | 11.00062 |
10,446,085 | 6,149,801 | C3B9 | 12 | -83.179568 | 4.332744 |
10,446,086 | 6,149,801 | C3B9 | 12 | -83.03058 | 4.481733 |
10,446,087 | 6,149,801 | C3B9 | 12 | -82.813488 | 4.698825 |
10,446,088 | 6,149,801 | C3B9 | 12 | -82.531166 | 4.981147 |
10,446,089 | 6,149,801 | C3B9 | 12 | -82.153754 | 5.358559 |
10,446,090 | 6,149,801 | C3B9 | 12 | -80.773426 | 6.738887 |
10,446,091 | 6,149,801 | C3B9 | 12 | -76.985536 | 10.526777 |
10,446,092 | 6,149,802 | C3B9 | 12 | -82.596679 | 4.915634 |
10,446,093 | 6,149,802 | C3B9 | 12 | -82.476557 | 5.035756 |
10,446,094 | 6,149,802 | C3B9 | 12 | -82.348204 | 5.164108 |
10,446,095 | 6,149,802 | C3B9 | 12 | -82.073795 | 5.438517 |
10,446,096 | 6,149,802 | C3B9 | 12 | -81.507279 | 6.005034 |
10,446,097 | 6,149,802 | C3B9 | 12 | -79.857204 | 7.655109 |
10,446,098 | 6,149,802 | C3B9 | 12 | -76.833205 | 10.679108 |
10,446,099 | 6,150,131 | C3B9 | 12 | -83.608112 | 3.904201 |
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