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 |
|---|---|---|---|---|---|
8,000 | 3,287,296 | Ge2Ni3 | 5 | -27.462802 | -0.295269 |
8,001 | 3,287,296 | Ge2Ni3 | 5 | -27.439722 | -0.27219 |
8,002 | 3,296,358 | Ge2Ni6 | 8 | -43.274126 | 0.946214 |
8,003 | 3,296,358 | Ge2Ni6 | 8 | -43.152033 | 1.068306 |
8,004 | 3,296,358 | Ge2Ni6 | 8 | -43.09422 | 1.12612 |
8,005 | 3,288,162 | Ge4Ni10 | 14 | -79.161692 | -2.089551 |
8,006 | 3,288,162 | Ge4Ni10 | 14 | -79.162794 | -2.090653 |
8,007 | 3,297,159 | Ge2Ni8 | 10 | -55.700516 | -0.111638 |
8,008 | 3,297,159 | Ge2Ni8 | 10 | -55.701768 | -0.112891 |
8,009 | 3,297,454 | In2Tl8 | 10 | -24.094419 | -1.611995 |
8,010 | 3,297,454 | In2Tl8 | 10 | -23.989805 | -1.50738 |
8,011 | 3,297,454 | In2Tl8 | 10 | -23.836861 | -1.354437 |
8,012 | 3,297,454 | In2Tl8 | 10 | -23.736044 | -1.253619 |
8,013 | 3,297,454 | In2Tl8 | 10 | -23.713906 | -1.231482 |
8,014 | 3,286,787 | In4Tl6 | 10 | -25.001798 | -1.287375 |
8,015 | 3,286,787 | In4Tl6 | 10 | -24.968427 | -1.254003 |
8,016 | 3,297,455 | In8Tl2 | 10 | -26.044268 | 0.134154 |
8,017 | 3,297,455 | In8Tl2 | 10 | -26.021254 | 0.157168 |
8,018 | 3,292,962 | In5Tl6 | 11 | -27.435481 | -0.980015 |
8,019 | 3,292,962 | In5Tl6 | 11 | -27.224698 | -0.769232 |
8,020 | 3,292,962 | In5Tl6 | 11 | -27.056939 | -0.601474 |
8,021 | 3,292,962 | In5Tl6 | 11 | -25.502019 | 0.953447 |
8,022 | 3,292,962 | In5Tl6 | 11 | -7.184711 | 19.270755 |
8,023 | 3,292,962 | In5Tl6 | 11 | -27.407726 | -0.95226 |
8,024 | 3,292,962 | In5Tl6 | 11 | -27.338555 | -0.883089 |
8,025 | 3,287,348 | In3Tl2 | 5 | -12.892136 | -0.418925 |
8,026 | 3,287,348 | In3Tl2 | 5 | -12.892189 | -0.418978 |
8,027 | 3,291,766 | In3Tl8 | 11 | -25.846537 | -0.623071 |
8,028 | 3,291,766 | In3Tl8 | 11 | -25.733382 | -0.509915 |
8,029 | 3,291,766 | In3Tl8 | 11 | -25.714292 | -0.490826 |
8,030 | 3,292,485 | In5Tl4 | 9 | -22.911214 | -0.705833 |
8,031 | 3,292,485 | In5Tl4 | 9 | -22.885227 | -0.679846 |
8,032 | 3,289,549 | In3Tl4 | 7 | -17.534594 | -0.811298 |
8,033 | 3,289,549 | In3Tl4 | 7 | -17.612632 | -0.889335 |
8,034 | 3,289,549 | In3Tl4 | 7 | -17.55102 | -0.827723 |
8,035 | 3,298,728 | InTl5 | 6 | -14.505066 | -1.138811 |
8,036 | 3,298,728 | InTl5 | 6 | -14.479943 | -1.113688 |
8,037 | 3,289,292 | In13Tl3 | 16 | -42.518758 | -0.510083 |
8,038 | 3,289,292 | In13Tl3 | 16 | -42.407283 | -0.398607 |
8,039 | 3,288,565 | In2Tl5 | 7 | -17.255714 | -1.148418 |
8,040 | 3,288,565 | In2Tl5 | 7 | -17.231339 | -1.124042 |
8,041 | 3,294,019 | ILa | 2 | -8.43975 | -0.945057 |
8,042 | 3,294,019 | ILa | 2 | -8.439675 | -0.944982 |
8,043 | 3,295,846 | Li2Rh4 | 6 | -33.52372 | 2.026876 |
8,044 | 3,295,846 | Li2Rh4 | 6 | -33.509151 | 2.041446 |
8,045 | 3,289,265 | Li13Rh3 | 16 | -47.759193 | 5.73923 |
8,046 | 3,289,265 | Li13Rh3 | 16 | -47.50362 | 5.994803 |
8,047 | 3,297,072 | Ge2La6 | 8 | -42.511909 | -1.499256 |
8,048 | 3,297,072 | Ge2La6 | 8 | -42.509836 | -1.497183 |
8,049 | 3,285,852 | Al2Ni13 | 15 | -85.688805 | -3.518587 |
8,050 | 3,285,852 | Al2Ni13 | 15 | -84.931201 | -2.760983 |
8,051 | 3,285,852 | Al2Ni13 | 15 | -85.565344 | -3.395126 |
8,052 | 3,285,852 | Al2Ni13 | 15 | -85.33852 | -3.168302 |
8,053 | 3,285,852 | Al2Ni13 | 15 | -84.967722 | -2.797504 |
8,054 | 3,285,852 | Al2Ni13 | 15 | -84.787098 | -2.61688 |
8,055 | 3,300,086 | Ca8Cd | 9 | -17.332656 | 5.015175 |
8,056 | 3,300,086 | Ca8Cd | 9 | -17.325908 | 5.021923 |
8,057 | 3,291,703 | Ga3Nd8 | 11 | -48.526332 | -0.781417 |
8,058 | 3,291,703 | Ga3Nd8 | 11 | -48.52655 | -0.781635 |
8,059 | 3,291,201 | Ga6Nd14 | 20 | -91.335487 | -5.307867 |
8,060 | 3,291,201 | Ga6Nd14 | 20 | -91.333869 | -5.306249 |
8,061 | 3,298,334 | Ga16Nd4 | 20 | -69.450837 | 2.252651 |
8,062 | 3,298,334 | Ga16Nd4 | 20 | -69.444385 | 2.259103 |
8,063 | 3,296,578 | Ga4Nd12 | 16 | -73.388594 | -3.420567 |
8,064 | 3,296,578 | Ga4Nd12 | 16 | -73.387333 | -3.419306 |
8,065 | 3,295,853 | Bi4La8 | 12 | -63.129786 | -6.105328 |
8,066 | 3,295,853 | Bi4La8 | 12 | -63.133263 | -6.108805 |
8,067 | 3,288,758 | Bi4La10 | 14 | -72.38518 | -5.061413 |
8,068 | 3,288,758 | Bi4La10 | 14 | -72.38529 | -5.061523 |
8,069 | 3,287,756 | Bi4La6 | 10 | -52.426545 | -5.701396 |
8,070 | 3,287,756 | Bi4La6 | 10 | -52.426697 | -5.701548 |
8,071 | 3,286,619 | Pt2Sc3 | 5 | -35.971002 | -3.132204 |
8,072 | 3,286,619 | Pt2Sc3 | 5 | -35.951831 | -3.113034 |
8,073 | 3,294,269 | CaCd12 | 13 | -9.646971 | 2.759375 |
8,074 | 3,294,269 | CaCd12 | 13 | -9.549772 | 2.856573 |
8,075 | 3,300,499 | CaCd8 | 9 | -10.333267 | -1.164939 |
8,076 | 3,300,499 | CaCd8 | 9 | -10.283509 | -1.115182 |
8,077 | 3,296,705 | Ca3Cd9 | 12 | -17.297735 | -1.935322 |
8,078 | 3,296,705 | Ca3Cd9 | 12 | -17.251552 | -1.889138 |
8,079 | 3,288,305 | Ca10Cd4 | 14 | -26.395382 | 3.765545 |
8,080 | 3,288,305 | Ca10Cd4 | 14 | -26.370731 | 3.790195 |
8,081 | 3,291,275 | Hg6In14 | 20 | -39.587013 | -0.71168 |
8,082 | 3,291,275 | Hg6In14 | 20 | -39.554897 | -0.679564 |
8,083 | 3,298,766 | Hg2In10 | 12 | -27.694622 | -0.117286 |
8,084 | 3,298,766 | Hg2In10 | 12 | -27.694791 | -0.117456 |
8,085 | 3,297,888 | Ca8Cd2 | 10 | -18.962388 | 4.194948 |
8,086 | 3,297,888 | Ca8Cd2 | 10 | -18.962152 | 4.195183 |
8,087 | 3,299,222 | Ca5Cd | 6 | -11.639397 | 2.631561 |
8,088 | 3,299,222 | Ca5Cd | 6 | -11.632403 | 2.638555 |
8,089 | 3,288,930 | Ca4Cd14 | 18 | -24.790861 | -2.688633 |
8,090 | 3,288,930 | Ca4Cd14 | 18 | -24.717061 | -2.614834 |
8,091 | 3,287,571 | Ca2Cd3 | 5 | -8.124668 | -0.311572 |
8,092 | 3,287,571 | Ca2Cd3 | 5 | -8.124568 | -0.311473 |
8,093 | 3,296,436 | Mg3Zn9 | 12 | -17.131909 | -0.240128 |
8,094 | 3,296,436 | Mg3Zn9 | 12 | -17.13148 | -0.239699 |
8,095 | 3,295,687 | I8Rb4 | 12 | -27.250526 | -2.939055 |
8,096 | 3,295,687 | I8Rb4 | 12 | -27.250251 | -2.93878 |
8,097 | 3,296,759 | I3Rb | 4 | -7.870639 | 0.552267 |
8,098 | 3,296,759 | I3Rb | 4 | -7.869329 | 0.553577 |
8,099 | 3,288,590 | P4Pd10 | 14 | -79.874468 | -0.010495 |
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