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 |
|---|---|---|---|---|---|
10,100 | 3,290,314 | N8Pu6 | 14 | -167.446009 | -7.197933 |
10,101 | 3,290,314 | N8Pu6 | 14 | -167.222768 | -6.974691 |
10,102 | 3,290,314 | N8Pu6 | 14 | -164.692828 | -4.444751 |
10,103 | 3,290,314 | N8Pu6 | 14 | -166.001908 | -5.753832 |
10,104 | 3,289,058 | Cs4K14 | 18 | -18.432757 | 7.343048 |
10,105 | 3,289,058 | Cs4K14 | 18 | -18.427782 | 7.348023 |
10,106 | 3,293,589 | Cs4K4 | 8 | -7.505892 | 3.832371 |
10,107 | 3,293,589 | Cs4K4 | 8 | -7.504009 | 3.834255 |
10,108 | 3,297,778 | Cs8K2 | 10 | -8.733497 | 5.280504 |
10,109 | 3,297,778 | Cs8K2 | 10 | -8.728717 | 5.285284 |
10,110 | 3,289,326 | Cs3K13 | 16 | -16.665681 | 6.275558 |
10,111 | 3,289,326 | Cs3K13 | 16 | -16.656385 | 6.284854 |
10,112 | 3,300,306 | CsK8 | 9 | -9.559677 | 3.381168 |
10,113 | 3,300,306 | CsK8 | 9 | -9.558552 | 3.382293 |
10,114 | 3,298,769 | CsK5 | 6 | -6.292364 | 2.317218 |
10,115 | 3,298,769 | CsK5 | 6 | -6.290164 | 2.319419 |
10,116 | 3,288,707 | Cs10K4 | 14 | -12.821486 | 6.861647 |
10,117 | 3,288,707 | Cs10K4 | 14 | -12.815181 | 6.867952 |
10,118 | 3,292,178 | Cs5K4 | 9 | -8.59362 | 4.135455 |
10,119 | 3,292,178 | Cs5K4 | 9 | -8.584651 | 4.144424 |
10,120 | 3,296,141 | Cs4K12 | 16 | -16.384468 | 6.503828 |
10,121 | 3,296,141 | Cs4K12 | 16 | -16.378037 | 6.51026 |
10,122 | 3,292,433 | Cs4K5 | 9 | -8.786026 | 3.995991 |
10,123 | 3,292,433 | Cs4K5 | 9 | -8.782889 | 3.999129 |
10,124 | 3,287,292 | Cs4K6 | 10 | -9.859186 | 4.366586 |
10,125 | 3,287,292 | Cs4K6 | 10 | -9.853295 | 4.372476 |
10,126 | 3,289,591 | Cs4K3 | 7 | -6.637024 | 3.257485 |
10,127 | 3,289,591 | Cs4K3 | 7 | -6.633729 | 3.26078 |
10,128 | 3,291,471 | Cs14K6 | 20 | -18.124559 | 10.009328 |
10,129 | 3,291,471 | Cs14K6 | 20 | -18.122752 | 10.011136 |
10,130 | 3,286,586 | Cs2K17 | 19 | -19.951421 | 7.374023 |
10,131 | 3,286,586 | Cs2K17 | 19 | -19.944613 | 7.380831 |
10,132 | 3,299,061 | RbSn5 | 6 | -21.494052 | 0.319987 |
10,133 | 3,299,061 | RbSn5 | 6 | -21.485937 | 0.328102 |
10,134 | 3,288,675 | Hg4In10 | 14 | -28.114609 | -0.370359 |
10,135 | 3,288,675 | Hg4In10 | 14 | -28.092414 | -0.348164 |
10,136 | 3,294,274 | RbSn12 | 13 | -46.636901 | 3.773885 |
10,137 | 3,294,274 | RbSn12 | 13 | -46.623342 | 3.787444 |
10,138 | 3,285,524 | Hg13In2 | 15 | -8.147441 | -1.580414 |
10,139 | 3,285,524 | Hg13In2 | 15 | -8.151675 | -1.584648 |
10,140 | 3,286,825 | Hg3In2 | 5 | -6.317173 | -0.584718 |
10,141 | 3,286,825 | Hg3In2 | 5 | -6.308433 | -0.575978 |
10,142 | 3,288,674 | Hg5In2 | 7 | -6.841688 | -0.942318 |
10,143 | 3,288,674 | Hg5In2 | 7 | -6.814331 | -0.914962 |
10,144 | 3,291,081 | Hg14In6 | 20 | -20.24946 | -2.634808 |
10,145 | 3,291,081 | Hg14In6 | 20 | -20.212139 | -2.597486 |
10,146 | 3,287,198 | Hg2In3 | 5 | -8.782497 | -0.392456 |
10,147 | 3,287,198 | Hg2In3 | 5 | -8.783209 | -0.393168 |
10,148 | 3,297,552 | Hg4In | 5 | -3.895734 | -0.820863 |
10,149 | 3,297,552 | Hg4In | 5 | -3.887617 | -0.812747 |
10,150 | 3,292,162 | Hg4In5 | 9 | -14.67464 | -0.6356 |
10,151 | 3,292,162 | Hg4In5 | 9 | -14.659758 | -0.620719 |
10,152 | 3,289,322 | Hg13In3 | 16 | -12.124651 | -2.816582 |
10,153 | 3,289,322 | Hg13In3 | 16 | -11.948198 | -2.640129 |
10,154 | 3,289,322 | Hg13In3 | 16 | -11.904303 | -2.596234 |
10,155 | 3,298,765 | Hg5In | 6 | -4.255516 | -1.097188 |
10,156 | 3,298,765 | Hg5In | 6 | -4.197305 | -1.038977 |
10,157 | 3,291,810 | Hg3In8 | 11 | -21.829917 | 0.348792 |
10,158 | 3,291,810 | Hg3In8 | 11 | -21.805254 | 0.373454 |
10,159 | 3,299,272 | Ir5Tc | 6 | -55.176946 | -0.585737 |
10,160 | 3,299,272 | Ir5Tc | 6 | -55.340985 | -0.749777 |
10,161 | 3,299,272 | Ir5Tc | 6 | -54.912919 | -0.321711 |
10,162 | 3,299,272 | Ir5Tc | 6 | -55.283551 | -0.692343 |
10,163 | 3,299,272 | Ir5Tc | 6 | -54.524103 | 0.067105 |
10,164 | 3,299,272 | Ir5Tc | 6 | -55.107804 | -0.516596 |
10,165 | 3,299,272 | Ir5Tc | 6 | -54.997644 | -0.406435 |
10,166 | 3,299,272 | Ir5Tc | 6 | -54.258523 | 0.332685 |
10,167 | 3,299,272 | Ir5Tc | 6 | -46.892496 | 7.698712 |
10,168 | 3,299,272 | Ir5Tc | 6 | -50.799103 | 3.792105 |
10,169 | 3,299,272 | Ir5Tc | 6 | -49.179717 | 5.411492 |
10,170 | 3,299,272 | Ir5Tc | 6 | -27.577248 | 27.013961 |
10,171 | 3,299,272 | Ir5Tc | 6 | -17.997593 | 36.593615 |
10,172 | 3,287,278 | Ir12Tc8 | 20 | -185.968009 | -0.268619 |
10,173 | 3,287,278 | Ir12Tc8 | 20 | -185.964931 | -0.265541 |
10,174 | 3,295,403 | Ir4Tc2 | 6 | -55.452708 | -0.062494 |
10,175 | 3,295,403 | Ir4Tc2 | 6 | -55.452025 | -0.06181 |
10,176 | 3,297,401 | Ir8Tc2 | 10 | -89.445745 | 1.805937 |
10,177 | 3,297,401 | Ir8Tc2 | 10 | -89.445918 | 1.805765 |
10,178 | 3,294,278 | Sn12Sr | 13 | -46.734224 | 4.621571 |
10,179 | 3,294,278 | Sn12Sr | 13 | -46.734897 | 4.620897 |
10,180 | 3,292,745 | Cs6F5 | 11 | -40.409013 | -6.451639 |
10,181 | 3,292,745 | Cs6F5 | 11 | -40.396943 | -6.439569 |
10,182 | 3,296,921 | Co6Er2 | 8 | -52.515844 | -3.227051 |
10,183 | 3,296,921 | Co6Er2 | 8 | -52.401766 | -3.112973 |
10,184 | 3,296,921 | Co6Er2 | 8 | -52.368236 | -3.079442 |
10,185 | 3,289,497 | Er3Te4 | 7 | -35.490005 | -6.441731 |
10,186 | 3,289,497 | Er3Te4 | 7 | -35.488029 | -6.439754 |
10,187 | 3,291,631 | Ho3Y8 | 11 | -59.374315 | 5.17246 |
10,188 | 3,291,631 | Ho3Y8 | 11 | -59.37434 | 5.172436 |
10,189 | 3,292,768 | Ho5Y6 | 11 | -60.08638 | 0.563029 |
10,190 | 3,292,768 | Ho5Y6 | 11 | -60.083863 | 0.565546 |
10,191 | 3,289,094 | Ho7Y2 | 9 | -44.574788 | -0.621442 |
10,192 | 3,289,094 | Ho7Y2 | 9 | -44.571237 | -0.61789 |
10,193 | 3,297,161 | Ge2P8 | 10 | -51.319322 | 7.708216 |
10,194 | 3,297,161 | Ge2P8 | 10 | -51.317148 | 7.710391 |
10,195 | 3,286,944 | Rh6Ru4 | 10 | -80.792177 | 2.156955 |
10,196 | 3,286,944 | Rh6Ru4 | 10 | -80.764928 | 2.184203 |
10,197 | 3,289,275 | Cs3Na13 | 16 | -18.753879 | 7.013523 |
10,198 | 3,289,275 | Cs3Na13 | 16 | -18.747042 | 7.02036 |
10,199 | 3,297,761 | Cs8Na2 | 10 | -9.120473 | 5.328322 |
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