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 |
|---|---|---|---|---|---|
7,200 | 3,288,416 | Ni4Sc10 | 14 | -90.772935 | -2.591552 |
7,201 | 3,288,416 | Ni4Sc10 | 14 | -90.692264 | -2.51088 |
7,202 | 3,288,111 | Ni2Sc3 | 5 | -32.476761 | -1.474931 |
7,203 | 3,288,111 | Ni2Sc3 | 5 | -32.427701 | -1.425871 |
7,204 | 3,296,887 | Ni9Sc3 | 12 | -76.277381 | -5.485668 |
7,205 | 3,296,887 | Ni9Sc3 | 12 | -76.277187 | -5.485473 |
7,206 | 3,299,436 | YZn6 | 7 | -9.898947 | 4.286308 |
7,207 | 3,299,436 | YZn6 | 7 | -9.885283 | 4.299972 |
7,208 | 3,292,052 | Cu5Zn4 | 9 | -26.224482 | -2.308084 |
7,209 | 3,292,052 | Cu5Zn4 | 9 | -26.100445 | -2.184047 |
7,210 | 3,297,183 | Pt2Zn8 | 10 | -23.153016 | 0.4337 |
7,211 | 3,297,183 | Pt2Zn8 | 10 | -23.152859 | 0.433857 |
7,212 | 3,291,121 | Pt7Zn3 | 10 | -49.92258 | 0.189642 |
7,213 | 3,291,121 | Pt7Zn3 | 10 | -49.922355 | 0.189867 |
7,214 | 3,295,061 | Pt4Zn2 | 6 | -29.073161 | -0.066848 |
7,215 | 3,295,061 | Pt4Zn2 | 6 | -29.073 | -0.066687 |
7,216 | 3,298,628 | Bi2Sn10 | 12 | -47.334068 | 1.432039 |
7,217 | 3,298,628 | Bi2Sn10 | 12 | -47.334288 | 1.431818 |
7,218 | 3,291,002 | La5Pb3 | 8 | -39.65137 | -3.250079 |
7,219 | 3,291,002 | La5Pb3 | 8 | -39.646752 | -3.24546 |
7,220 | 3,296,265 | BiSn3 | 4 | -15.625328 | 0.587226 |
7,221 | 3,296,265 | BiSn3 | 4 | -15.623627 | 0.588927 |
7,222 | 3,287,401 | Bi2Sn3 | 5 | -19.319354 | 0.850005 |
7,223 | 3,287,401 | Bi2Sn3 | 5 | -19.318288 | 0.851071 |
7,224 | 3,296,980 | Bi6Sn2 | 8 | -30.103403 | 1.807929 |
7,225 | 3,296,980 | Bi6Sn2 | 8 | -30.103163 | 1.808169 |
7,226 | 3,294,607 | Nd2Sm4 | 6 | -28.37171 | -0.219612 |
7,227 | 3,294,607 | Nd2Sm4 | 6 | -28.368295 | -0.216197 |
7,228 | 3,294,142 | Hg2I2 | 4 | -4.151898 | 0.705093 |
7,229 | 3,294,142 | Hg2I2 | 4 | -4.111641 | 0.74535 |
7,230 | 3,294,142 | Hg2I2 | 4 | -4.102126 | 0.754864 |
7,231 | 3,287,828 | Hg4I6 | 10 | -12.836198 | 1.567859 |
7,232 | 3,287,828 | Hg4I6 | 10 | -12.794727 | 1.60933 |
7,233 | 3,288,104 | B2Ti3 | 5 | -37.572736 | 1.482991 |
7,234 | 3,288,104 | B2Ti3 | 5 | -37.563737 | 1.491989 |
7,235 | 3,292,933 | Ir6Os5 | 11 | -107.193576 | -1.107441 |
7,236 | 3,292,933 | Ir6Os5 | 11 | -107.191125 | -1.10499 |
7,237 | 3,295,142 | Ir4Os8 | 12 | -124.322661 | -4.790901 |
7,238 | 3,295,142 | Ir4Os8 | 12 | -124.319921 | -4.78816 |
7,239 | 3,290,069 | Au6Rb8 | 14 | -30.994178 | -0.169113 |
7,240 | 3,290,069 | Au6Rb8 | 14 | -30.930245 | -0.10518 |
7,241 | 3,289,806 | Br3Cs4 | 7 | -18.516487 | -4.399763 |
7,242 | 3,289,806 | Br3Cs4 | 7 | -18.514612 | -4.397887 |
7,243 | 3,294,913 | Cu2Dy4 | 6 | -25.907812 | -0.473197 |
7,244 | 3,294,913 | Cu2Dy4 | 6 | -26.053252 | -0.618637 |
7,245 | 3,294,913 | Cu2Dy4 | 6 | -25.985816 | -0.551201 |
7,246 | 3,294,913 | Cu2Dy4 | 6 | -25.908623 | -0.474009 |
7,247 | 3,294,913 | Cu2Dy4 | 6 | -25.447036 | -0.012422 |
7,248 | 3,294,913 | Cu2Dy4 | 6 | -24.576207 | 0.858407 |
7,249 | 3,294,913 | Cu2Dy4 | 6 | -23.641079 | 1.793535 |
7,250 | 3,294,913 | Cu2Dy4 | 6 | -15.198954 | 10.235661 |
7,251 | 3,294,913 | Cu2Dy4 | 6 | -10.109937 | 15.324677 |
7,252 | 3,288,956 | Cu14Dy4 | 18 | -79.396586 | -9.020069 |
7,253 | 3,288,956 | Cu14Dy4 | 18 | -78.925371 | -8.548854 |
7,254 | 3,294,300 | Cu12Dy | 13 | -54.893077 | -5.465099 |
7,255 | 3,294,300 | Cu12Dy | 13 | -54.746544 | -5.318567 |
7,256 | 3,294,300 | Cu12Dy | 13 | -54.486809 | -5.058832 |
7,257 | 3,297,143 | Hg2Sn6 | 8 | -24.113608 | 0.564804 |
7,258 | 3,297,143 | Hg2Sn6 | 8 | -24.032461 | 0.645951 |
7,259 | 3,297,143 | Hg2Sn6 | 8 | -23.943572 | 0.734839 |
7,260 | 3,297,143 | Hg2Sn6 | 8 | -24.112099 | 0.566312 |
7,261 | 3,297,143 | Hg2Sn6 | 8 | -24.011227 | 0.667185 |
7,262 | 3,297,143 | Hg2Sn6 | 8 | -23.993168 | 0.685244 |
7,263 | 3,300,471 | PbTi8 | 9 | -67.032154 | 3.38779 |
7,264 | 3,300,471 | PbTi8 | 9 | -67.033093 | 3.38685 |
7,265 | 3,296,123 | Pb3Ti9 | 12 | -82.818566 | 3.062008 |
7,266 | 3,296,123 | Pb3Ti9 | 12 | -82.818683 | 3.06189 |
7,267 | 3,296,882 | Ba2Cd6 | 8 | -11.504489 | -1.366556 |
7,268 | 3,296,882 | Ba2Cd6 | 8 | -11.461339 | -1.323406 |
7,269 | 3,299,080 | Au2Rb10 | 12 | -17.038158 | 3.413999 |
7,270 | 3,299,080 | Au2Rb10 | 12 | -17.021031 | 3.431126 |
7,271 | 3,297,890 | Ba8Cd2 | 10 | -17.597495 | 5.145133 |
7,272 | 3,297,890 | Ba8Cd2 | 10 | -17.588966 | 5.153662 |
7,273 | 3,290,715 | Au6Rb10 | 16 | -32.857927 | 0.74272 |
7,274 | 3,290,715 | Au6Rb10 | 16 | -32.790822 | 0.809826 |
7,275 | 3,291,378 | Au6Rb14 | 20 | -36.646528 | 2.505285 |
7,276 | 3,291,378 | Au6Rb14 | 20 | -36.56777 | 2.584042 |
7,277 | 3,294,822 | Au4Rb8 | 12 | -22.995695 | 1.255125 |
7,278 | 3,294,822 | Au4Rb8 | 12 | -22.946871 | 1.303949 |
7,279 | 3,286,732 | Au2Rb3 | 5 | -10.638893 | 0.098726 |
7,280 | 3,286,732 | Au2Rb3 | 5 | -10.604625 | 0.132994 |
7,281 | 3,288,451 | Au4Rb10 | 14 | -25.21257 | 1.813833 |
7,282 | 3,288,451 | Au4Rb10 | 14 | -25.16525 | 1.861153 |
7,283 | 3,298,565 | BaCd4 | 5 | -6.909371 | -1.0309 |
7,284 | 3,298,565 | BaCd4 | 5 | -6.886133 | -1.007662 |
7,285 | 3,296,282 | Ba6Cd2 | 8 | -14.471114 | 2.99061 |
7,286 | 3,296,282 | Ba6Cd2 | 8 | -14.46557 | 2.996154 |
7,287 | 3,292,089 | Au4Rb5 | 9 | -20.405873 | -0.318426 |
7,288 | 3,292,089 | Au4Rb5 | 9 | -20.362556 | -0.275109 |
7,289 | 3,289,952 | Ag8Mg6 | 14 | -35.33746 | -6.319855 |
7,290 | 3,289,952 | Ag8Mg6 | 14 | -35.337777 | -6.320171 |
7,291 | 3,295,673 | In2Pt4 | 6 | -31.187114 | 0.705981 |
7,292 | 3,295,673 | In2Pt4 | 6 | -31.112348 | 0.780747 |
7,293 | 3,295,673 | In2Pt4 | 6 | -31.061397 | 0.831698 |
7,294 | 3,298,198 | Te8V2 | 10 | -44.098706 | 4.947211 |
7,295 | 3,298,198 | Te8V2 | 10 | -43.976204 | 5.069713 |
7,296 | 3,296,218 | Te6V2 | 8 | -38.722453 | 2.477818 |
7,297 | 3,296,218 | Te6V2 | 8 | -38.683281 | 2.51699 |
7,298 | 3,291,964 | Ge4V5 | 9 | -66.002991 | -1.615207 |
7,299 | 3,291,964 | Ge4V5 | 9 | -66.310747 | -1.922964 |
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