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 |
|---|---|---|---|---|---|
10,445,000 | 6,148,141 | C7B5 | 12 | -93.833294 | -1.476898 |
10,445,001 | 6,148,141 | C7B5 | 12 | -93.618661 | -1.262265 |
10,445,002 | 6,148,141 | C7B5 | 12 | -93.294109 | -0.937712 |
10,445,003 | 6,148,161 | C7B5 | 12 | -93.384682 | -1.028286 |
10,445,004 | 6,148,161 | C7B5 | 12 | -93.219866 | -0.86347 |
10,445,005 | 6,148,161 | C7B5 | 12 | -92.801542 | -0.445145 |
10,445,006 | 6,148,165 | C7B5 | 12 | -93.889693 | -1.533297 |
10,445,007 | 6,148,165 | C7B5 | 12 | -93.725785 | -1.369389 |
10,445,008 | 6,148,165 | C7B5 | 12 | -93.407525 | -1.051128 |
10,445,009 | 6,148,182 | C7B5 | 12 | -94.48847 | -2.132073 |
10,445,010 | 6,148,182 | C7B5 | 12 | -94.339386 | -1.98299 |
10,445,011 | 6,148,182 | C7B5 | 12 | -94.018527 | -1.662131 |
10,445,012 | 6,148,339 | C7B5 | 12 | -93.869369 | -1.512972 |
10,445,013 | 6,148,339 | C7B5 | 12 | -93.661071 | -1.304674 |
10,445,014 | 6,148,339 | C7B5 | 12 | -93.322174 | -0.965777 |
10,445,015 | 6,148,339 | C7B5 | 12 | -92.81049 | -0.454094 |
10,445,016 | 6,148,382 | C7B5 | 12 | -94.044303 | -1.687906 |
10,445,017 | 6,148,382 | C7B5 | 12 | -93.828424 | -1.472028 |
10,445,018 | 6,148,382 | C7B5 | 12 | -93.814779 | -1.458383 |
10,445,019 | 6,148,407 | C7B5 | 12 | -93.810362 | -1.453965 |
10,445,020 | 6,148,407 | C7B5 | 12 | -93.435769 | -1.079373 |
10,445,021 | 6,148,494 | C7B5 | 12 | -93.721121 | -1.364724 |
10,445,022 | 6,148,494 | C7B5 | 12 | -93.476567 | -1.120171 |
10,445,023 | 6,148,494 | C7B5 | 12 | -93.249296 | -0.892899 |
10,445,024 | 6,148,494 | C7B5 | 12 | -93.106651 | -0.750254 |
10,445,025 | 6,148,494 | C7B5 | 12 | -92.817926 | -0.46153 |
10,445,026 | 6,148,500 | C7B5 | 12 | -93.95486 | -1.598464 |
10,445,027 | 6,148,500 | C7B5 | 12 | -93.818206 | -1.46181 |
10,445,028 | 6,148,500 | C7B5 | 12 | -93.664269 | -1.307872 |
10,445,029 | 6,148,500 | C7B5 | 12 | -93.439254 | -1.082857 |
10,445,030 | 6,148,500 | C7B5 | 12 | -93.092196 | -0.735799 |
10,445,031 | 6,148,502 | C7B5 | 12 | -93.701392 | -1.344995 |
10,445,032 | 6,148,502 | C7B5 | 12 | -93.532812 | -1.176416 |
10,445,033 | 6,148,502 | C7B5 | 12 | -93.346619 | -0.990223 |
10,445,034 | 6,148,502 | C7B5 | 12 | -92.852488 | -0.496091 |
10,445,035 | 6,148,512 | C7B5 | 12 | -92.904238 | -0.547842 |
10,445,036 | 6,148,512 | C7B5 | 12 | -92.778199 | -0.421802 |
10,445,037 | 6,148,512 | C7B5 | 12 | -92.641229 | -0.284832 |
10,445,038 | 6,148,512 | C7B5 | 12 | -92.38572 | -0.029324 |
10,445,039 | 6,148,512 | C7B5 | 12 | -92.069017 | 0.28738 |
10,445,040 | 6,148,516 | C7B5 | 12 | -93.452987 | -1.096591 |
10,445,041 | 6,148,516 | C7B5 | 12 | -93.317658 | -0.961261 |
10,445,042 | 6,148,516 | C7B5 | 12 | -93.117302 | -0.760906 |
10,445,043 | 6,148,516 | C7B5 | 12 | -92.98653 | -0.630133 |
10,445,044 | 6,148,516 | C7B5 | 12 | -92.77793 | -0.421534 |
10,445,045 | 6,148,518 | C7B5 | 12 | -93.179705 | -0.823309 |
10,445,046 | 6,148,518 | C7B5 | 12 | -93.057199 | -0.700803 |
10,445,047 | 6,148,518 | C7B5 | 12 | -92.876765 | -0.520368 |
10,445,048 | 6,148,518 | C7B5 | 12 | -92.595577 | -0.239181 |
10,445,049 | 6,148,519 | C7B5 | 12 | -93.811406 | -1.45501 |
10,445,050 | 6,148,519 | C7B5 | 12 | -93.514164 | -1.157768 |
10,445,051 | 6,148,519 | C7B5 | 12 | -93.335451 | -0.979055 |
10,445,052 | 6,148,519 | C7B5 | 12 | -92.935991 | -0.579594 |
10,445,053 | 6,148,519 | C7B5 | 12 | -92.526932 | -0.170536 |
10,445,054 | 6,148,526 | C7B5 | 12 | -93.346841 | -0.990444 |
10,445,055 | 6,148,526 | C7B5 | 12 | -93.136917 | -0.78052 |
10,445,056 | 6,148,526 | C7B5 | 12 | -92.70226 | -0.345863 |
10,445,057 | 6,148,771 | C7B5 | 12 | -92.737633 | -0.381236 |
10,445,058 | 6,148,771 | C7B5 | 12 | -92.608042 | -0.251645 |
10,445,059 | 6,148,771 | C7B5 | 12 | -92.445605 | -0.089209 |
10,445,060 | 6,148,771 | C7B5 | 12 | -92.143986 | 0.21241 |
10,445,061 | 6,148,780 | C7B5 | 12 | -93.83125 | -1.474854 |
10,445,062 | 6,148,780 | C7B5 | 12 | -93.629013 | -1.272616 |
10,445,063 | 6,148,780 | C7B5 | 12 | -93.316524 | -0.960127 |
10,445,064 | 6,148,781 | C7B5 | 12 | -93.413751 | -1.057354 |
10,445,065 | 6,148,781 | C7B5 | 12 | -93.276155 | -0.919759 |
10,445,066 | 6,148,781 | C7B5 | 12 | -92.995831 | -0.639434 |
10,445,067 | 6,148,785 | C7B5 | 12 | -94.0536 | -1.697204 |
10,445,068 | 6,148,785 | C7B5 | 12 | -93.929681 | -1.573285 |
10,445,069 | 6,148,785 | C7B5 | 12 | -93.801034 | -1.444637 |
10,445,070 | 6,148,785 | C7B5 | 12 | -93.594514 | -1.238118 |
10,445,071 | 6,148,785 | C7B5 | 12 | -93.222383 | -0.865987 |
10,445,072 | 6,148,786 | C7B5 | 12 | -93.688004 | -1.331608 |
10,445,073 | 6,148,786 | C7B5 | 12 | -93.555395 | -1.198999 |
10,445,074 | 6,148,786 | C7B5 | 12 | -93.276785 | -0.920389 |
10,445,075 | 6,148,786 | C7B5 | 12 | -93.238698 | -0.882301 |
10,445,076 | 6,148,789 | C7B5 | 12 | -93.476789 | -1.120392 |
10,445,077 | 6,148,789 | C7B5 | 12 | -93.658973 | -1.302576 |
10,445,078 | 6,148,789 | C7B5 | 12 | -93.532747 | -1.176351 |
10,445,079 | 6,148,789 | C7B5 | 12 | -93.405284 | -1.048887 |
10,445,080 | 6,148,789 | C7B5 | 12 | -93.279886 | -0.923489 |
10,445,081 | 6,148,789 | C7B5 | 12 | -93.133863 | -0.777466 |
10,445,082 | 6,148,789 | C7B5 | 12 | -92.958933 | -0.602537 |
10,445,083 | 6,148,789 | C7B5 | 12 | -92.641213 | -0.284816 |
10,445,084 | 6,148,795 | C7B5 | 12 | -93.153363 | -0.796966 |
10,445,085 | 6,148,795 | C7B5 | 12 | -92.979655 | -0.623259 |
10,445,086 | 6,148,795 | C7B5 | 12 | -92.718086 | -0.361689 |
10,445,087 | 6,148,798 | C7B5 | 12 | -93.253708 | -0.897311 |
10,445,088 | 6,148,798 | C7B5 | 12 | -93.099525 | -0.743128 |
10,445,089 | 6,148,798 | C7B5 | 12 | -92.753773 | -0.397377 |
10,445,090 | 6,148,799 | C7B5 | 12 | -94.148205 | -1.791809 |
10,445,091 | 6,148,799 | C7B5 | 12 | -93.908872 | -1.552476 |
10,445,092 | 6,148,799 | C7B5 | 12 | -93.67863 | -1.322233 |
10,445,093 | 6,150,480 | C8B4 | 12 | -97.211856 | -3.644438 |
10,445,094 | 6,150,480 | C8B4 | 12 | -97.032878 | -3.465461 |
10,445,095 | 6,150,480 | C8B4 | 12 | -96.377675 | -2.810258 |
10,445,096 | 6,150,480 | C8B4 | 12 | -96.496131 | -2.928714 |
10,445,097 | 6,149,863 | C8B4 | 12 | -96.015877 | -2.448459 |
10,445,098 | 6,149,863 | C8B4 | 12 | -95.879807 | -2.312389 |
10,445,099 | 6,149,863 | C8B4 | 12 | -95.62064 | -2.053223 |
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