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 |
|---|---|---|---|---|---|
2,200 | 3,290,440 | Ac5Ca3 | 8 | -26.340046 | 4.024957 |
2,201 | 3,300,324 | AcCa8 | 9 | -19.903765 | 6.092188 |
2,202 | 3,300,324 | AcCa8 | 9 | -19.901087 | 6.094866 |
2,203 | 3,292,490 | Ac5Ca4 | 9 | -28.020078 | 5.037216 |
2,204 | 3,292,490 | Ac5Ca4 | 9 | -28.019557 | 5.037738 |
2,205 | 3,296,145 | Ac2Ca6 | 8 | -20.038407 | 5.03059 |
2,206 | 3,296,145 | Ac2Ca6 | 8 | -20.036572 | 5.032425 |
2,207 | 3,299,987 | Ac7Tb | 8 | -33.157416 | 2.573525 |
2,208 | 3,299,987 | Ac7Tb | 8 | -33.153858 | 2.577083 |
2,209 | 3,288,017 | Ac2Ni3 | 5 | -26.572888 | -0.604829 |
2,210 | 3,288,017 | Ac2Ni3 | 5 | -26.479146 | -0.511086 |
2,211 | 3,299,935 | Ac7Nd | 8 | -33.360232 | 2.574257 |
2,212 | 3,299,935 | Ac7Nd | 8 | -33.357887 | 2.576602 |
2,213 | 3,299,936 | AcNd7 | 8 | -37.384368 | 0.190993 |
2,214 | 3,299,936 | AcNd7 | 8 | -37.380739 | 0.194622 |
2,215 | 3,289,359 | Ac3Nd13 | 16 | -73.983083 | 0.89416 |
2,216 | 3,289,359 | Ac3Nd13 | 16 | -73.975122 | 0.902121 |
2,217 | 3,299,967 | Ac7Pr | 8 | -33.389989 | 2.530419 |
2,218 | 3,299,967 | Ac7Pr | 8 | -33.387767 | 2.532642 |
2,219 | 3,294,641 | AcPr2 | 3 | -13.602078 | 0.289599 |
2,220 | 3,294,641 | AcPr2 | 3 | -13.600917 | 0.29076 |
2,221 | 3,290,669 | Ac5Si3 | 8 | -39.049826 | 1.224798 |
2,222 | 3,290,669 | Ac5Si3 | 8 | -39.049826 | 1.224798 |
2,223 | 3,286,632 | Ac6Si4 | 10 | -49.754537 | 0.97321 |
2,224 | 3,286,632 | Ac6Si4 | 10 | -49.75442 | 0.973328 |
2,225 | 3,289,794 | Al4Th3 | 7 | -39.781875 | -0.171773 |
2,226 | 3,289,794 | Al4Th3 | 7 | -39.781875 | -0.171773 |
2,227 | 3,299,868 | Ac7Sr | 8 | -30.212373 | 3.32381 |
2,228 | 3,299,868 | Ac7Sr | 8 | -30.212157 | 3.324026 |
2,229 | 3,286,081 | Rh2Sr13 | 15 | -38.757605 | 7.010573 |
2,230 | 3,286,081 | Rh2Sr13 | 15 | -38.742865 | 7.025313 |
2,231 | 3,296,822 | Ac2Al6 | 8 | -32.780956 | 0.958458 |
2,232 | 3,296,822 | Ac2Al6 | 8 | -32.780997 | 0.958417 |
2,233 | 3,293,879 | AlPu | 2 | -17.795877 | 0.87138 |
2,234 | 3,293,879 | AlPu | 2 | -17.79609 | 0.871168 |
2,235 | 3,290,859 | Hg5Sm3 | 8 | -19.193335 | -4.758634 |
2,236 | 3,290,859 | Hg5Sm3 | 8 | -19.193644 | -4.758943 |
2,237 | 3,286,584 | Co17Tb2 | 19 | -132.015216 | -8.538374 |
2,238 | 3,286,584 | Co17Tb2 | 19 | -131.482962 | -8.00612 |
2,239 | 3,286,584 | Co17Tb2 | 19 | -131.510359 | -8.033517 |
2,240 | 3,286,763 | Ir4Rh6 | 10 | -79.607713 | 2.579091 |
2,241 | 3,286,763 | Ir4Rh6 | 10 | -79.607805 | 2.578999 |
2,242 | 3,293,260 | Ir5Rh7 | 12 | -93.77235 | 5.10071 |
2,243 | 3,293,260 | Ir5Rh7 | 12 | -93.767045 | 5.106015 |
2,244 | 3,286,832 | Co2Sm3 | 5 | -28.722909 | -1.244113 |
2,245 | 3,286,832 | Co2Sm3 | 5 | -28.71975 | -1.240955 |
2,246 | 3,294,758 | CsHg2 | 3 | -2.252058 | -0.694332 |
2,247 | 3,294,758 | CsHg2 | 3 | -2.249493 | -0.691767 |
2,248 | 3,293,009 | Cs6K5 | 11 | -10.345759 | 5.217882 |
2,249 | 3,293,009 | Cs6K5 | 11 | -10.340836 | 5.222805 |
2,250 | 3,292,050 | Cs5Se4 | 9 | -26.342086 | -0.135794 |
2,251 | 3,292,050 | Cs5Se4 | 9 | -26.338615 | -0.132323 |
2,252 | 3,287,665 | Cs4Hg6 | 10 | -7.641788 | -1.577799 |
2,253 | 3,287,665 | Cs4Hg6 | 10 | -7.637452 | -1.573463 |
2,254 | 3,288,047 | Au6Cs4 | 10 | -25.864146 | -0.578163 |
2,255 | 3,288,047 | Au6Cs4 | 10 | -25.812753 | -0.526771 |
2,256 | 3,286,405 | Cd17Cs2 | 19 | -17.893629 | -1.350427 |
2,257 | 3,286,405 | Cd17Cs2 | 19 | -17.76718 | -1.223979 |
2,258 | 3,286,462 | Mg2Ni17 | 19 | -101.32535 | -1.217497 |
2,259 | 3,286,462 | Mg2Ni17 | 19 | -101.32883 | -1.220977 |
2,260 | 3,299,081 | Au2Cs10 | 12 | -15.991418 | 4.490943 |
2,261 | 3,299,081 | Au2Cs10 | 12 | -15.864683 | 4.617678 |
2,262 | 3,299,081 | Au2Cs10 | 12 | -15.823599 | 4.658763 |
2,263 | 3,293,464 | Cs6K7 | 13 | -12.855932 | 5.595217 |
2,264 | 3,293,464 | Cs6K7 | 13 | -12.850676 | 5.600473 |
2,265 | 3,293,912 | Br4Cs4 | 8 | -24.161256 | -7.193372 |
2,266 | 3,293,912 | Br4Cs4 | 8 | -24.14924 | -7.181356 |
2,267 | 3,286,516 | Cs2Na17 | 19 | -23.812854 | 7.208341 |
2,268 | 3,286,516 | Cs2Na17 | 19 | -23.604001 | 7.417194 |
2,269 | 3,286,516 | Cs2Na17 | 19 | -23.418583 | 7.602612 |
2,270 | 3,297,886 | Cd2Cs8 | 10 | -8.714209 | 4.031293 |
2,271 | 3,297,886 | Cd2Cs8 | 10 | -8.689921 | 4.055582 |
2,272 | 3,295,615 | Cs2Tl4 | 6 | -11.75873 | -0.476937 |
2,273 | 3,295,615 | Cs2Tl4 | 6 | -11.758583 | -0.47679 |
2,274 | 3,293,650 | CsF | 2 | -7.922689 | -1.409376 |
2,275 | 3,293,650 | CsF | 2 | -7.919959 | -1.406647 |
2,276 | 3,292,918 | Cs6Rb5 | 11 | -9.710152 | 5.573673 |
2,277 | 3,292,918 | Cs6Rb5 | 11 | -9.712271 | 5.571555 |
2,278 | 3,290,118 | As3S4 | 7 | -30.12361 | 7.134136 |
2,279 | 3,290,118 | As3S4 | 7 | -30.120981 | 7.136765 |
2,280 | 3,288,604 | Pd4Sm10 | 14 | -74.609046 | -5.721299 |
2,281 | 3,288,604 | Pd4Sm10 | 14 | -74.601489 | -5.713743 |
2,282 | 3,299,539 | Pd6Sm | 7 | -28.687115 | 9.229897 |
2,283 | 3,299,539 | Pd6Sm | 7 | -28.668223 | 9.248789 |
2,284 | 3,298,063 | Pa8Rh2 | 10 | -92.101271 | 7.367833 |
2,285 | 3,298,063 | Pa8Rh2 | 10 | -92.099173 | 7.36993 |
2,286 | 3,295,976 | Pa4Rh2 | 6 | -55.403485 | 2.051956 |
2,287 | 3,295,976 | Pa4Rh2 | 6 | -55.400809 | 2.054632 |
2,288 | 3,294,236 | Pa4Rh4 | 8 | -73.173037 | -0.275818 |
2,289 | 3,294,236 | Pa4Rh4 | 8 | -73.168919 | -0.271699 |
2,290 | 3,291,665 | Pa3Se8 | 11 | -69.306341 | 0.708373 |
2,291 | 3,291,665 | Pa3Se8 | 11 | -69.306254 | 0.708461 |
2,292 | 3,299,085 | I10Pa2 | 12 | -42.726809 | 1.730404 |
2,293 | 3,299,085 | I10Pa2 | 12 | -42.724748 | 1.732465 |
2,294 | 3,297,771 | I8Pa2 | 10 | -38.688838 | 1.078299 |
2,295 | 3,297,771 | I8Pa2 | 10 | -38.67483 | 1.092307 |
2,296 | 3,294,815 | Pa2S4 | 6 | -44.798136 | -1.950698 |
2,297 | 3,294,815 | Pa2S4 | 6 | -44.771387 | -1.923948 |
2,298 | 3,294,429 | PaZn12 | 13 | -25.846031 | 0.2292 |
2,299 | 3,294,429 | PaZn12 | 13 | -25.822316 | 0.252915 |
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