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 |
|---|---|---|---|---|---|
10,200 | 3,297,761 | Cs8Na2 | 10 | -9.120241 | 5.328555 |
10,201 | 3,299,617 | CsNa6 | 7 | -8.055699 | 3.302021 |
10,202 | 3,299,617 | CsNa6 | 7 | -8.053877 | 3.303842 |
10,203 | 3,288,529 | Cs10Na4 | 14 | -13.548706 | 7.004015 |
10,204 | 3,288,529 | Cs10Na4 | 14 | -13.479277 | 7.073445 |
10,205 | 3,294,432 | CsNa12 | 13 | -16.423154 | 4.901473 |
10,206 | 3,294,432 | CsNa12 | 13 | -16.16813 | 5.156497 |
10,207 | 3,289,013 | Cs4Na14 | 18 | -21.591822 | 7.227542 |
10,208 | 3,289,013 | Cs4Na14 | 18 | -21.589966 | 7.229398 |
10,209 | 3,285,960 | Cs2Na13 | 15 | -17.718035 | 6.658555 |
10,210 | 3,285,960 | Cs2Na13 | 15 | -17.5265 | 6.85009 |
10,211 | 3,296,425 | Cs6Na2 | 8 | -7.346093 | 4.321079 |
10,212 | 3,296,425 | Cs6Na2 | 8 | -7.310883 | 4.35629 |
10,213 | 3,286,257 | Cd13Sb2 | 15 | -18.525653 | 0.760664 |
10,214 | 3,286,257 | Cd13Sb2 | 15 | -18.411088 | 0.875229 |
10,215 | 3,285,572 | Ho13Pr2 | 15 | -68.298692 | -1.006004 |
10,216 | 3,285,572 | Ho13Pr2 | 15 | -68.292408 | -0.99972 |
10,217 | 3,287,248 | Cd6Sb4 | 10 | -21.84177 | 0.540773 |
10,218 | 3,287,248 | Cd6Sb4 | 10 | -21.821762 | 0.56078 |
10,219 | 3,295,301 | Cd4Sb2 | 6 | -11.765102 | 0.235673 |
10,220 | 3,295,301 | Cd4Sb2 | 6 | -11.748176 | 0.252599 |
10,221 | 3,293,553 | Ho2Pr2 | 4 | -18.604503 | -0.269124 |
10,222 | 3,293,553 | Ho2Pr2 | 4 | -18.603361 | -0.267982 |
10,223 | 3,290,028 | Pr3Tm4 | 7 | -32.045173 | -0.43566 |
10,224 | 3,290,028 | Pr3Tm4 | 7 | -32.043563 | -0.43405 |
10,225 | 3,290,480 | Pr5Sm3 | 8 | -37.805573 | -0.203031 |
10,226 | 3,290,480 | Pr5Sm3 | 8 | -37.812287 | -0.209745 |
10,227 | 3,299,950 | Pr7Sm | 8 | -38.12889 | -0.437242 |
10,228 | 3,299,950 | Pr7Sm | 8 | -38.126395 | -0.434747 |
10,229 | 3,295,181 | Rb2Sn4 | 6 | -19.035762 | 0.080818 |
10,230 | 3,295,181 | Rb2Sn4 | 6 | -19.028167 | 0.088414 |
10,231 | 3,295,890 | In4Se8 | 12 | -41.381976 | 8.08666 |
10,232 | 3,295,890 | In4Se8 | 12 | -41.377658 | 8.090978 |
10,233 | 3,291,173 | Ag7Au3 | 10 | -30.083023 | -3.953858 |
10,234 | 3,291,173 | Ag7Au3 | 10 | -30.020565 | -3.891401 |
10,235 | 3,291,174 | Ag6Au14 | 20 | -60.646477 | -0.682935 |
10,236 | 3,291,174 | Ag6Au14 | 20 | -60.643537 | -0.679995 |
10,237 | 3,289,226 | Ag13Au3 | 16 | -47.051897 | -6.978908 |
10,238 | 3,289,226 | Ag13Au3 | 16 | -46.97933 | -6.906341 |
10,239 | 3,288,391 | Ag4Au10 | 14 | -44.565052 | -2.397942 |
10,240 | 3,288,391 | Ag4Au10 | 14 | -44.56429 | -2.39718 |
10,241 | 3,289,505 | Ag6Au8 | 14 | -43.388636 | -3.14783 |
10,242 | 3,289,505 | Ag6Au8 | 14 | -43.380451 | -3.139644 |
10,243 | 3,292,890 | Ag6Au5 | 11 | -33.348654 | -2.969215 |
10,244 | 3,292,890 | Ag6Au5 | 11 | -33.2993 | -2.919862 |
10,245 | 3,291,679 | Ag3Au8 | 11 | -31.676201 | 1.592693 |
10,246 | 3,291,679 | Ag3Au8 | 11 | -31.676201 | 1.592693 |
10,247 | 3,298,640 | AgAu5 | 6 | -19.20057 | -0.440986 |
10,248 | 3,298,640 | AgAu5 | 6 | -19.202605 | -0.443021 |
10,249 | 3,289,102 | Ag7Au2 | 9 | -26.508178 | -3.666136 |
10,250 | 3,289,102 | Ag7Au2 | 9 | -26.48473 | -3.642689 |
10,251 | 3,293,222 | Ag5Au7 | 12 | -37.676341 | -3.046628 |
10,252 | 3,293,222 | Ag5Au7 | 12 | -37.615561 | -2.985848 |
10,253 | 3,299,443 | CaCd6 | 7 | -4.37556 | 3.173758 |
10,254 | 3,299,443 | CaCd6 | 7 | -4.289396 | 3.259922 |
10,255 | 3,296,752 | B3Ho | 4 | -22.939265 | 2.481212 |
10,256 | 3,296,752 | B3Ho | 4 | -22.939145 | 2.481332 |
10,257 | 3,295,919 | In2Nb4 | 6 | -44.453453 | 1.191076 |
10,258 | 3,295,919 | In2Nb4 | 6 | -44.451106 | 1.193423 |
10,259 | 3,287,433 | In4Nb6 | 10 | -67.22406 | 3.983775 |
10,260 | 3,287,433 | In4Nb6 | 10 | -67.218742 | 3.989093 |
10,261 | 3,286,348 | In2Nb13 | 15 | -125.506774 | 10.503255 |
10,262 | 3,286,348 | In2Nb13 | 15 | -125.500248 | 10.509782 |
10,263 | 3,288,160 | Ca6In4 | 10 | -26.870892 | 0.247022 |
10,264 | 3,288,160 | Ca6In4 | 10 | -26.872435 | 0.245478 |
10,265 | 3,300,647 | Ca8Sm | 9 | -20.315647 | 5.895151 |
10,266 | 3,300,647 | Ca8Sm | 9 | -20.312978 | 5.89782 |
10,267 | 3,286,499 | Mg2Zn17 | 19 | -24.983357 | 0.551995 |
10,268 | 3,286,499 | Mg2Zn17 | 19 | -24.982869 | 0.552482 |
10,269 | 3,287,921 | Bi4K6 | 10 | -24.803974 | -0.314227 |
10,270 | 3,287,921 | Bi4K6 | 10 | -24.803974 | -0.314227 |
10,271 | 3,295,397 | Br2Tb | 3 | -12.784311 | -2.554435 |
10,272 | 3,295,397 | Br2Tb | 3 | -12.763164 | -2.533287 |
10,273 | 3,298,880 | Pt2Zn10 | 12 | -27.658746 | -1.476728 |
10,274 | 3,298,880 | Pt2Zn10 | 12 | -27.65915 | -1.477132 |
10,275 | 3,299,553 | AcMg6 | 7 | -7.841383 | 7.042082 |
10,276 | 3,299,553 | AcMg6 | 7 | -7.783371 | 7.100094 |
10,277 | 3,299,719 | TeTl7 | 8 | -20.323516 | -1.525396 |
10,278 | 3,299,719 | TeTl7 | 8 | -20.27654 | -1.478419 |
10,279 | 3,292,923 | Au5Zn6 | 11 | -25.036305 | -0.814784 |
10,280 | 3,292,923 | Au5Zn6 | 11 | -25.032189 | -0.810668 |
10,281 | 3,298,171 | Ir8Re2 | 10 | -91.653837 | 2.986692 |
10,282 | 3,298,171 | Ir8Re2 | 10 | -91.654967 | 2.985563 |
10,283 | 3,295,663 | Sb4Sc8 | 12 | -74.658808 | -4.777848 |
10,284 | 3,295,663 | Sb4Sc8 | 12 | -74.625423 | -4.744462 |
10,285 | 3,288,740 | Hf10N4 | 14 | -147.896963 | -9.983387 |
10,286 | 3,288,740 | Hf10N4 | 14 | -147.889067 | -9.975491 |
10,287 | 3,292,581 | Hf5N4 | 9 | -94.404985 | -7.181024 |
10,288 | 3,292,581 | Hf5N4 | 9 | -94.393313 | -7.169351 |
10,289 | 3,293,335 | Hf7N5 | 12 | -127.200422 | -10.567028 |
10,290 | 3,293,335 | Hf7N5 | 12 | -127.182429 | -10.549035 |
10,291 | 3,298,095 | Hf8N2 | 10 | -100.133097 | -0.76254 |
10,292 | 3,298,095 | Hf8N2 | 10 | -100.128739 | -0.758182 |
10,293 | 3,297,487 | Pd8Zr2 | 10 | -63.834437 | -1.849277 |
10,294 | 3,297,487 | Pd8Zr2 | 10 | -63.816583 | -1.831422 |
10,295 | 3,292,421 | Sb4Tb5 | 9 | -47.480897 | -7.317593 |
10,296 | 3,292,421 | Sb4Tb5 | 9 | -47.479624 | -7.316319 |
10,297 | 3,295,711 | Pd4Sr8 | 12 | -39.541454 | 1.283973 |
10,298 | 3,295,711 | Pd4Sr8 | 12 | -39.520947 | 1.304479 |
10,299 | 3,298,308 | PdSr4 | 5 | -13.367435 | 1.504521 |
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