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 |
|---|---|---|---|---|---|
10,444,900 | 6,147,561 | C7B5 | 12 | -92.907426 | -0.551029 |
10,444,901 | 6,147,569 | C7B5 | 12 | -93.370262 | -1.013866 |
10,444,902 | 6,147,569 | C7B5 | 12 | -93.218955 | -0.862558 |
10,444,903 | 6,147,569 | C7B5 | 12 | -93.07916 | -0.722763 |
10,444,904 | 6,147,569 | C7B5 | 12 | -92.919415 | -0.563018 |
10,444,905 | 6,147,570 | C7B5 | 12 | -94.009345 | -1.652949 |
10,444,906 | 6,147,570 | C7B5 | 12 | -93.878623 | -1.522226 |
10,444,907 | 6,147,570 | C7B5 | 12 | -93.752057 | -1.395661 |
10,444,908 | 6,147,570 | C7B5 | 12 | -93.470012 | -1.113615 |
10,444,909 | 6,147,572 | C7B5 | 12 | -92.944538 | -0.588142 |
10,444,910 | 6,147,572 | C7B5 | 12 | -92.766504 | -0.410108 |
10,444,911 | 6,147,572 | C7B5 | 12 | -92.562641 | -0.206245 |
10,444,912 | 6,147,597 | C7B5 | 12 | -93.632541 | -1.276145 |
10,444,913 | 6,147,597 | C7B5 | 12 | -93.511983 | -1.155587 |
10,444,914 | 6,147,597 | C7B5 | 12 | -93.230884 | -0.874488 |
10,444,915 | 6,147,576 | C7B5 | 12 | -93.404164 | -1.047767 |
10,444,916 | 6,147,576 | C7B5 | 12 | -93.268727 | -0.91233 |
10,444,917 | 6,147,576 | C7B5 | 12 | -92.731037 | -0.37464 |
10,444,918 | 6,147,579 | C7B5 | 12 | -93.919693 | -1.563297 |
10,444,919 | 6,147,579 | C7B5 | 12 | -93.79753 | -1.441133 |
10,444,920 | 6,147,579 | C7B5 | 12 | -93.62478 | -1.268384 |
10,444,921 | 6,147,579 | C7B5 | 12 | -93.391775 | -1.035378 |
10,444,922 | 6,147,579 | C7B5 | 12 | -92.915634 | -0.559238 |
10,444,923 | 6,147,590 | C7B5 | 12 | -93.42247 | -1.066073 |
10,444,924 | 6,147,590 | C7B5 | 12 | -93.233694 | -0.877298 |
10,444,925 | 6,147,590 | C7B5 | 12 | -93.070599 | -0.714202 |
10,444,926 | 6,147,590 | C7B5 | 12 | -92.615244 | -0.258848 |
10,444,927 | 6,147,926 | C7B5 | 12 | -93.600143 | -1.243747 |
10,444,928 | 6,147,926 | C7B5 | 12 | -93.422076 | -1.065679 |
10,444,929 | 6,147,926 | C7B5 | 12 | -93.222489 | -0.866093 |
10,444,930 | 6,147,926 | C7B5 | 12 | -93.077368 | -0.720971 |
10,444,931 | 6,147,926 | C7B5 | 12 | -92.790627 | -0.434231 |
10,444,932 | 6,147,932 | C7B5 | 12 | -93.570134 | -1.213738 |
10,444,933 | 6,147,932 | C7B5 | 12 | -93.44394 | -1.087543 |
10,444,934 | 6,147,932 | C7B5 | 12 | -93.315817 | -0.959421 |
10,444,935 | 6,147,932 | C7B5 | 12 | -93.132732 | -0.776336 |
10,444,936 | 6,147,932 | C7B5 | 12 | -92.870085 | -0.513689 |
10,444,937 | 6,147,932 | C7B5 | 12 | -92.636735 | -0.280338 |
10,444,938 | 6,147,960 | C7B5 | 12 | -92.543734 | -0.187338 |
10,444,939 | 6,147,960 | C7B5 | 12 | -92.373639 | -0.017242 |
10,444,940 | 6,147,960 | C7B5 | 12 | -92.041235 | 0.315161 |
10,444,941 | 6,147,965 | C7B5 | 12 | -92.830447 | -0.47405 |
10,444,942 | 6,147,965 | C7B5 | 12 | -92.626515 | -0.270119 |
10,444,943 | 6,147,965 | C7B5 | 12 | -92.470192 | -0.113796 |
10,444,944 | 6,147,965 | C7B5 | 12 | -92.183878 | 0.172518 |
10,444,945 | 6,147,971 | C7B5 | 12 | -93.231192 | -0.874796 |
10,444,946 | 6,147,971 | C7B5 | 12 | -93.074806 | -0.71841 |
10,444,947 | 6,147,971 | C7B5 | 12 | -92.691226 | -0.33483 |
10,444,948 | 6,148,022 | C7B5 | 12 | -93.588115 | -1.231719 |
10,444,949 | 6,148,022 | C7B5 | 12 | -93.466854 | -1.110458 |
10,444,950 | 6,148,022 | C7B5 | 12 | -93.217819 | -0.861422 |
10,444,951 | 6,148,022 | C7B5 | 12 | -92.989742 | -0.633345 |
10,444,952 | 6,148,024 | C7B5 | 12 | -92.990205 | -0.633809 |
10,444,953 | 6,148,024 | C7B5 | 12 | -92.864735 | -0.508339 |
10,444,954 | 6,148,024 | C7B5 | 12 | -92.736931 | -0.380534 |
10,444,955 | 6,148,024 | C7B5 | 12 | -92.455776 | -0.09938 |
10,444,956 | 6,148,024 | C7B5 | 12 | -92.326007 | 0.03039 |
10,444,957 | 6,148,034 | C7B5 | 12 | -93.473749 | -1.117353 |
10,444,958 | 6,148,034 | C7B5 | 12 | -93.351428 | -0.995032 |
10,444,959 | 6,148,034 | C7B5 | 12 | -93.18136 | -0.824964 |
10,444,960 | 6,148,047 | C7B5 | 12 | -93.246041 | -0.889644 |
10,444,961 | 6,148,047 | C7B5 | 12 | -93.078818 | -0.722421 |
10,444,962 | 6,148,047 | C7B5 | 12 | -92.728261 | -0.371865 |
10,444,963 | 6,148,050 | C7B5 | 12 | -93.874027 | -1.517631 |
10,444,964 | 6,148,050 | C7B5 | 12 | -93.715255 | -1.358858 |
10,444,965 | 6,148,050 | C7B5 | 12 | -93.454479 | -1.098082 |
10,444,966 | 6,148,051 | C7B5 | 12 | -93.748436 | -1.392039 |
10,444,967 | 6,148,051 | C7B5 | 12 | -93.622462 | -1.266066 |
10,444,968 | 6,148,051 | C7B5 | 12 | -93.364457 | -1.008061 |
10,444,969 | 6,148,051 | C7B5 | 12 | -93.111526 | -0.75513 |
10,444,970 | 6,148,053 | C7B5 | 12 | -94.329548 | -1.973151 |
10,444,971 | 6,148,053 | C7B5 | 12 | -94.134914 | -1.778518 |
10,444,972 | 6,148,053 | C7B5 | 12 | -93.697252 | -1.340856 |
10,444,973 | 6,148,058 | C7B5 | 12 | -93.534371 | -1.177974 |
10,444,974 | 6,148,058 | C7B5 | 12 | -93.344873 | -0.988476 |
10,444,975 | 6,148,058 | C7B5 | 12 | -93.249801 | -0.893405 |
10,444,976 | 6,148,059 | C7B5 | 12 | -93.654411 | -1.298014 |
10,444,977 | 6,148,059 | C7B5 | 12 | -93.532656 | -1.176259 |
10,444,978 | 6,148,059 | C7B5 | 12 | -93.356784 | -1.000387 |
10,444,979 | 6,148,059 | C7B5 | 12 | -93.031468 | -0.675071 |
10,444,980 | 6,148,066 | C7B5 | 12 | -93.787273 | -1.430877 |
10,444,981 | 6,148,066 | C7B5 | 12 | -93.607741 | -1.251345 |
10,444,982 | 6,148,066 | C7B5 | 12 | -93.288952 | -0.932555 |
10,444,983 | 6,148,086 | C7B5 | 12 | -93.35772 | -1.001324 |
10,444,984 | 6,148,086 | C7B5 | 12 | -93.236427 | -0.88003 |
10,444,985 | 6,148,086 | C7B5 | 12 | -92.83204 | -0.475644 |
10,444,986 | 6,148,094 | C7B5 | 12 | -93.582891 | -1.226494 |
10,444,987 | 6,148,094 | C7B5 | 12 | -93.454278 | -1.097882 |
10,444,988 | 6,148,094 | C7B5 | 12 | -93.172716 | -0.81632 |
10,444,989 | 6,148,111 | C7B5 | 12 | -93.447474 | -1.091078 |
10,444,990 | 6,148,111 | C7B5 | 12 | -93.302154 | -0.945758 |
10,444,991 | 6,148,111 | C7B5 | 12 | -92.924573 | -0.568177 |
10,444,992 | 6,148,128 | C7B5 | 12 | -93.938923 | -1.582526 |
10,444,993 | 6,148,128 | C7B5 | 12 | -93.815131 | -1.458734 |
10,444,994 | 6,148,128 | C7B5 | 12 | -93.685121 | -1.328725 |
10,444,995 | 6,148,128 | C7B5 | 12 | -93.562157 | -1.20576 |
10,444,996 | 6,148,128 | C7B5 | 12 | -93.334605 | -0.978209 |
10,444,997 | 6,148,128 | C7B5 | 12 | -92.84551 | -0.489114 |
10,444,998 | 6,148,141 | C7B5 | 12 | -94.221705 | -1.865308 |
10,444,999 | 6,148,141 | C7B5 | 12 | -94.052744 | -1.696348 |
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