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 |
|---|---|---|---|---|---|
10,445,100 | 6,149,865 | C8B4 | 12 | -96.729144 | -3.161726 |
10,445,101 | 6,149,865 | C8B4 | 12 | -96.586982 | -3.019565 |
10,445,102 | 6,149,865 | C8B4 | 12 | -96.376584 | -2.809167 |
10,445,103 | 6,149,865 | C8B4 | 12 | -95.995944 | -2.428527 |
10,445,104 | 6,149,871 | C8B4 | 12 | -96.619695 | -3.052278 |
10,445,105 | 6,149,871 | C8B4 | 12 | -96.429121 | -2.861703 |
10,445,106 | 6,149,871 | C8B4 | 12 | -96.22969 | -2.662272 |
10,445,107 | 6,149,871 | C8B4 | 12 | -96.093768 | -2.526351 |
10,445,108 | 6,149,871 | C8B4 | 12 | -95.782806 | -2.215389 |
10,445,109 | 6,149,883 | C8B4 | 12 | -96.715656 | -3.148239 |
10,445,110 | 6,149,883 | C8B4 | 12 | -96.550953 | -2.983535 |
10,445,111 | 6,149,883 | C8B4 | 12 | -96.333099 | -2.765682 |
10,445,112 | 6,149,883 | C8B4 | 12 | -96.168322 | -2.600904 |
10,445,113 | 6,149,883 | C8B4 | 12 | -95.842851 | -2.275434 |
10,445,114 | 6,149,885 | C8B4 | 12 | -96.399077 | -2.83166 |
10,445,115 | 6,149,885 | C8B4 | 12 | -96.269167 | -2.701749 |
10,445,116 | 6,149,885 | C8B4 | 12 | -96.146937 | -2.579519 |
10,445,117 | 6,149,885 | C8B4 | 12 | -96.008874 | -2.441456 |
10,445,118 | 6,149,885 | C8B4 | 12 | -95.759664 | -2.192247 |
10,445,119 | 6,149,886 | C8B4 | 12 | -96.512711 | -2.945293 |
10,445,120 | 6,149,886 | C8B4 | 12 | -96.369428 | -2.802011 |
10,445,121 | 6,149,886 | C8B4 | 12 | -96.166695 | -2.599277 |
10,445,122 | 6,149,886 | C8B4 | 12 | -96.30406 | -2.736643 |
10,445,123 | 6,149,886 | C8B4 | 12 | -96.154112 | -2.586695 |
10,445,124 | 6,149,886 | C8B4 | 12 | -96.02308 | -2.455663 |
10,445,125 | 6,149,886 | C8B4 | 12 | -95.88234 | -2.314922 |
10,445,126 | 6,149,888 | C8B4 | 12 | -96.051232 | -2.483815 |
10,445,127 | 6,149,888 | C8B4 | 12 | -96.051232 | -2.483815 |
10,445,128 | 6,149,889 | C8B4 | 12 | -96.45464 | -2.887222 |
10,445,129 | 6,149,889 | C8B4 | 12 | -96.325829 | -2.758411 |
10,445,130 | 6,149,889 | C8B4 | 12 | -96.137315 | -2.569898 |
10,445,131 | 6,149,896 | C8B4 | 12 | -96.574332 | -3.006914 |
10,445,132 | 6,149,896 | C8B4 | 12 | -96.300494 | -2.733077 |
10,445,133 | 6,149,896 | C8B4 | 12 | -96.389119 | -2.821701 |
10,445,134 | 6,149,922 | C8B4 | 12 | -96.082589 | -2.515172 |
10,445,135 | 6,149,922 | C8B4 | 12 | -95.941327 | -2.37391 |
10,445,136 | 6,149,922 | C8B4 | 12 | -95.695946 | -2.128529 |
10,445,137 | 6,149,923 | C8B4 | 12 | -96.723713 | -3.156295 |
10,445,138 | 6,149,923 | C8B4 | 12 | -96.485647 | -2.918229 |
10,445,139 | 6,149,923 | C8B4 | 12 | -96.099643 | -2.532226 |
10,445,140 | 6,149,932 | C8B4 | 12 | -96.358498 | -2.79108 |
10,445,141 | 6,149,932 | C8B4 | 12 | -96.229089 | -2.661672 |
10,445,142 | 6,149,932 | C8B4 | 12 | -96.106147 | -2.53873 |
10,445,143 | 6,149,932 | C8B4 | 12 | -95.857792 | -2.290374 |
10,445,144 | 6,149,934 | C8B4 | 12 | -96.125978 | -2.558561 |
10,445,145 | 6,149,934 | C8B4 | 12 | -95.952674 | -2.385257 |
10,445,146 | 6,149,934 | C8B4 | 12 | -95.596447 | -2.029029 |
10,445,147 | 6,149,959 | C8B4 | 12 | -97.406827 | -3.83941 |
10,445,148 | 6,149,959 | C8B4 | 12 | -97.266809 | -3.699392 |
10,445,149 | 6,149,959 | C8B4 | 12 | -97.137397 | -3.56998 |
10,445,150 | 6,149,959 | C8B4 | 12 | -97.015777 | -3.44836 |
10,445,151 | 6,149,959 | C8B4 | 12 | -96.894193 | -3.326775 |
10,445,152 | 6,149,959 | C8B4 | 12 | -96.659563 | -3.092146 |
10,445,153 | 6,150,220 | C8B4 | 12 | -95.373456 | -1.806039 |
10,445,154 | 6,150,220 | C8B4 | 12 | -95.148129 | -1.580712 |
10,445,155 | 6,150,227 | C8B4 | 12 | -95.986269 | -2.418851 |
10,445,156 | 6,150,227 | C8B4 | 12 | -95.853607 | -2.28619 |
10,445,157 | 6,150,227 | C8B4 | 12 | -95.724135 | -2.156717 |
10,445,158 | 6,150,227 | C8B4 | 12 | -95.553029 | -1.985612 |
10,445,159 | 6,150,235 | C8B4 | 12 | -96.045948 | -2.478531 |
10,445,160 | 6,150,235 | C8B4 | 12 | -95.899287 | -2.331869 |
10,445,161 | 6,150,235 | C8B4 | 12 | -95.760351 | -2.192934 |
10,445,162 | 6,150,237 | C8B4 | 12 | -96.245007 | -2.67759 |
10,445,163 | 6,150,237 | C8B4 | 12 | -95.962827 | -2.395409 |
10,445,164 | 6,150,237 | C8B4 | 12 | -95.788822 | -2.221405 |
10,445,165 | 6,150,513 | C8B4 | 12 | -97.210276 | -3.642859 |
10,445,166 | 6,150,513 | C8B4 | 12 | -97.210276 | -3.642859 |
10,445,167 | 6,150,251 | C8B4 | 12 | -96.395951 | -2.828534 |
10,445,168 | 6,150,251 | C8B4 | 12 | -96.249038 | -2.68162 |
10,445,169 | 6,150,251 | C8B4 | 12 | -96.11002 | -2.542603 |
10,445,170 | 6,150,251 | C8B4 | 12 | -95.886422 | -2.319005 |
10,445,171 | 6,150,251 | C8B4 | 12 | -95.5816 | -2.014182 |
10,445,172 | 6,150,253 | C8B4 | 12 | -96.042546 | -2.475128 |
10,445,173 | 6,150,253 | C8B4 | 12 | -95.918695 | -2.351277 |
10,445,174 | 6,150,253 | C8B4 | 12 | -95.695287 | -2.12787 |
10,445,175 | 6,150,259 | C8B4 | 12 | -96.786453 | -3.219036 |
10,445,176 | 6,150,259 | C8B4 | 12 | -96.653627 | -3.086209 |
10,445,177 | 6,150,259 | C8B4 | 12 | -96.44345 | -2.876033 |
10,445,178 | 6,150,259 | C8B4 | 12 | -96.141346 | -2.573928 |
10,445,179 | 6,150,290 | C8B4 | 12 | -96.677566 | -3.110148 |
10,445,180 | 6,150,290 | C8B4 | 12 | -96.498684 | -2.931266 |
10,445,181 | 6,150,293 | C8B4 | 12 | -96.564877 | -2.997459 |
10,445,182 | 6,150,293 | C8B4 | 12 | -96.421358 | -2.85394 |
10,445,183 | 6,150,293 | C8B4 | 12 | -96.255188 | -2.687771 |
10,445,184 | 6,150,293 | C8B4 | 12 | -96.141915 | -2.574497 |
10,445,185 | 6,150,296 | C8B4 | 12 | -97.055594 | -3.488177 |
10,445,186 | 6,150,296 | C8B4 | 12 | -96.850331 | -3.282913 |
10,445,187 | 6,150,296 | C8B4 | 12 | -96.602666 | -3.035249 |
10,445,188 | 6,150,490 | C8B4 | 12 | -97.113143 | -3.545726 |
10,445,189 | 6,150,490 | C8B4 | 12 | -96.944348 | -3.376931 |
10,445,190 | 6,150,490 | C8B4 | 12 | -96.786158 | -3.218741 |
10,445,191 | 6,150,490 | C8B4 | 12 | -96.746377 | -3.17896 |
10,445,192 | 6,150,498 | C8B4 | 12 | -96.762409 | -3.194992 |
10,445,193 | 6,150,498 | C8B4 | 12 | -96.601211 | -3.033794 |
10,445,194 | 6,150,498 | C8B4 | 12 | -96.514524 | -2.947106 |
10,445,195 | 6,150,506 | C8B4 | 12 | -96.870343 | -3.302925 |
10,445,196 | 6,150,506 | C8B4 | 12 | -96.586856 | -3.019439 |
10,445,197 | 6,150,506 | C8B4 | 12 | -96.568716 | -3.001298 |
10,445,198 | 6,150,519 | C8B4 | 12 | -96.818566 | -3.251149 |
10,445,199 | 6,150,519 | C8B4 | 12 | -96.694982 | -3.127564 |
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