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 |
|---|---|---|---|---|---|
2,900 | 3,287,485 | H8Mn12 | 20 | -135.238949 | -6.68775 |
2,901 | 3,287,485 | H8Mn12 | 20 | -134.856787 | -6.305588 |
2,902 | 3,292,529 | H5Mn4 | 9 | -50.477431 | -0.151594 |
2,903 | 3,292,529 | H5Mn4 | 9 | -50.362476 | -0.036639 |
2,904 | 3,292,529 | H5Mn4 | 9 | -50.265118 | 0.060719 |
2,905 | 3,292,529 | H5Mn4 | 9 | -50.161927 | 0.16391 |
2,906 | 3,292,529 | H5Mn4 | 9 | -50.058153 | 0.267685 |
2,907 | 3,292,529 | H5Mn4 | 9 | -50.176627 | 0.14921 |
2,908 | 3,292,529 | H5Mn4 | 9 | -50.044421 | 0.281416 |
2,909 | 3,297,907 | H2Mn8 | 10 | -80.024424 | -5.00282 |
2,910 | 3,297,907 | H2Mn8 | 10 | -80.026449 | -5.004846 |
2,911 | 3,295,584 | HCo2 | 3 | -17.006561 | -0.341423 |
2,912 | 3,295,584 | HCo2 | 3 | -16.911897 | -0.246759 |
2,913 | 3,295,208 | H4Ca8 | 12 | -31.595053 | 2.758308 |
2,914 | 3,295,208 | H4Ca8 | 12 | -31.583105 | 2.770256 |
2,915 | 3,297,016 | H2Ca6 | 8 | -19.979149 | 2.582113 |
2,916 | 3,297,016 | H2Ca6 | 8 | -19.976241 | 2.585021 |
2,917 | 3,287,706 | H9Ca6 | 15 | -49.191415 | -4.203841 |
2,918 | 3,287,706 | H9Ca6 | 15 | -49.163609 | -4.176034 |
2,919 | 3,288,864 | H5Si2 | 7 | -25.909288 | 2.100501 |
2,920 | 3,288,864 | H5Si2 | 7 | -25.887779 | 2.122011 |
2,921 | 3,297,725 | H8Si2 | 10 | -34.661789 | 2.959277 |
2,922 | 3,297,725 | H8Si2 | 10 | -34.517149 | 3.103917 |
2,923 | 3,297,725 | H8Si2 | 10 | -34.489092 | 3.131974 |
2,924 | 3,285,661 | H13Si2 | 15 | -52.330734 | 1.309127 |
2,925 | 3,285,661 | H13Si2 | 15 | -51.856108 | 1.783753 |
2,926 | 3,285,661 | H13Si2 | 15 | -51.684656 | 1.955204 |
2,927 | 3,298,302 | HCe4 | 5 | -27.664252 | 2.51399 |
2,928 | 3,298,302 | HCe4 | 5 | -27.652204 | 2.526038 |
2,929 | 3,294,173 | H2Pm2 | 4 | -16.960416 | -1.001659 |
2,930 | 3,294,173 | H2Pm2 | 4 | -16.956426 | -0.997669 |
2,931 | 3,298,303 | HPm4 | 5 | -23.215197 | -0.90896 |
2,932 | 3,298,303 | HPm4 | 5 | -23.213945 | -0.907708 |
2,933 | 3,287,779 | H6Pu4 | 10 | -76.961237 | 0.380905 |
2,934 | 3,287,779 | H6Pu4 | 10 | -76.951512 | 0.390629 |
2,935 | 3,294,172 | H2Pr2 | 4 | -16.922547 | -1.080979 |
2,936 | 3,294,172 | H2Pr2 | 4 | -16.918427 | -1.076859 |
2,937 | 3,298,300 | HPr4 | 5 | -23.331081 | -1.259222 |
2,938 | 3,298,300 | HPr4 | 5 | -23.330239 | -1.25838 |
2,939 | 3,292,528 | H4Nb5 | 9 | -65.575835 | -2.557744 |
2,940 | 3,292,528 | H4Nb5 | 9 | -65.567406 | -2.549315 |
2,941 | 3,287,261 | H4Nb6 | 10 | -75.834351 | -2.775648 |
2,942 | 3,287,261 | H4Nb6 | 10 | -75.824694 | -2.765991 |
2,943 | 3,294,918 | H4Nb8 | 12 | -95.585715 | -2.44579 |
2,944 | 3,294,918 | H4Nb8 | 12 | -95.575103 | -2.435178 |
2,945 | 3,294,171 | H2Y2 | 4 | -20.615268 | -1.409055 |
2,946 | 3,294,171 | H2Y2 | 4 | -20.609955 | -1.403742 |
2,947 | 3,290,305 | La8P6 | 14 | -90.750805 | -12.86896 |
2,948 | 3,290,305 | La8P6 | 14 | -90.748605 | -12.86676 |
2,949 | 3,287,997 | La3P2 | 5 | -31.688339 | -4.011172 |
2,950 | 3,287,997 | La3P2 | 5 | -31.685569 | -4.008402 |
2,951 | 3,298,228 | F8S2 | 10 | -35.257213 | 16.643098 |
2,952 | 3,298,228 | F8S2 | 10 | -35.035402 | 16.864909 |
2,953 | 3,298,228 | F8S2 | 10 | -34.879254 | 17.021057 |
2,954 | 3,298,228 | F8S2 | 10 | -34.420153 | 17.480157 |
2,955 | 3,298,228 | F8S2 | 10 | -34.225039 | 17.675271 |
2,956 | 3,298,228 | F8S2 | 10 | -33.869229 | 18.031081 |
2,957 | 3,298,228 | F8S2 | 10 | -33.473147 | 18.427164 |
2,958 | 3,298,184 | F8Si2 | 10 | -55.247631 | -2.276628 |
2,959 | 3,298,184 | F8Si2 | 10 | -55.141289 | -2.170287 |
2,960 | 3,298,184 | F8Si2 | 10 | -55.032711 | -2.061708 |
2,961 | 3,298,184 | F8Si2 | 10 | -54.794716 | -1.823714 |
2,962 | 3,298,184 | F8Si2 | 10 | -54.600034 | -1.629031 |
2,963 | 3,298,184 | F8Si2 | 10 | -54.428209 | -1.457206 |
2,964 | 3,298,184 | F8Si2 | 10 | -54.283156 | -1.312153 |
2,965 | 3,298,184 | F8Si2 | 10 | -54.130669 | -1.159666 |
2,966 | 3,285,474 | Ag2Li13 | 15 | -31.598242 | 3.385454 |
2,967 | 3,285,474 | Ag2Li13 | 15 | -31.403576 | 3.580121 |
2,968 | 3,285,541 | Nd13Pr2 | 15 | -70.966119 | -0.027704 |
2,969 | 3,285,541 | Nd13Pr2 | 15 | -70.965862 | -0.027447 |
2,970 | 3,297,569 | Fe2V8 | 10 | -86.424195 | -0.187551 |
2,971 | 3,297,569 | Fe2V8 | 10 | -86.422016 | -0.185372 |
2,972 | 3,298,289 | Fe4V | 5 | -42.61511 | -2.61682 |
2,973 | 3,298,289 | Fe4V | 5 | -42.543865 | -2.545574 |
2,974 | 3,298,289 | Fe4V | 5 | -42.39258 | -2.39429 |
2,975 | 3,298,289 | Fe4V | 5 | -42.767407 | -2.769117 |
2,976 | 3,298,289 | Fe4V | 5 | -42.673654 | -2.675364 |
2,977 | 3,298,289 | Fe4V | 5 | -42.585338 | -2.587048 |
2,978 | 3,286,816 | Ca6Mg4 | 10 | -18.751784 | 4.35252 |
2,979 | 3,286,816 | Ca6Mg4 | 10 | -18.732952 | 4.371352 |
2,980 | 3,286,066 | Al2Mg13 | 15 | -24.087353 | 6.776686 |
2,981 | 3,286,066 | Al2Mg13 | 15 | -24.005889 | 6.85815 |
2,982 | 3,298,746 | AlMg5 | 6 | -11.492817 | 1.332742 |
2,983 | 3,298,746 | AlMg5 | 6 | -11.492178 | 1.333382 |
2,984 | 3,291,269 | Al3Mg7 | 10 | -22.317005 | 2.258555 |
2,985 | 3,291,269 | Al3Mg7 | 10 | -22.305078 | 2.270482 |
2,986 | 3,287,541 | Al3Mg2 | 5 | -14.203341 | 1.684019 |
2,987 | 3,287,541 | Al3Mg2 | 5 | -14.199163 | 1.688198 |
2,988 | 3,292,723 | Mg6O5 | 11 | -60.202197 | -11.788803 |
2,989 | 3,292,723 | Mg6O5 | 11 | -60.141545 | -11.728152 |
2,990 | 3,285,872 | Ga2Rh13 | 15 | -103.829623 | 3.139321 |
2,991 | 3,285,872 | Ga2Rh13 | 15 | -103.833003 | 3.135941 |
2,992 | 3,286,096 | Re2V13 | 15 | -145.608263 | -7.879005 |
2,993 | 3,286,096 | Re2V13 | 15 | -144.971782 | -7.242523 |
2,994 | 3,286,096 | Re2V13 | 15 | -145.321433 | -7.592175 |
2,995 | 3,286,537 | La2Pd17 | 19 | -104.757431 | -0.265259 |
2,996 | 3,286,537 | La2Pd17 | 19 | -104.711995 | -0.219823 |
2,997 | 3,287,620 | Ni4Te6 | 10 | -43.779038 | 2.494976 |
2,998 | 3,287,620 | Ni4Te6 | 10 | -43.710242 | 2.563772 |
2,999 | 3,286,628 | La3Si2 | 5 | -28.639075 | -1.199116 |
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