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 |
|---|---|---|---|---|---|
6,000 | 3,299,270 | Fe5Zn | 6 | -42.808378 | -2.552447 |
6,001 | 3,299,270 | Fe5Zn | 6 | -42.632717 | -2.376786 |
6,002 | 3,288,046 | Fe6Zn4 | 10 | -53.071433 | -1.130892 |
6,003 | 3,288,046 | Fe6Zn4 | 10 | -52.853764 | -0.913223 |
6,004 | 3,288,046 | Fe6Zn4 | 10 | -52.613386 | -0.672845 |
6,005 | 3,288,046 | Fe6Zn4 | 10 | -51.941403 | -0.000862 |
6,006 | 3,297,032 | K2Se6 | 8 | -26.451221 | 5.314638 |
6,007 | 3,297,032 | K2Se6 | 8 | -26.450929 | 5.31493 |
6,008 | 3,300,237 | Ca8Tl | 9 | -19.09968 | 4.563689 |
6,009 | 3,300,237 | Ca8Tl | 9 | -19.098209 | 4.56516 |
6,010 | 3,296,281 | Cd2Sr6 | 8 | -12.488176 | 3.127633 |
6,011 | 3,296,281 | Cd2Sr6 | 8 | -12.445797 | 3.170012 |
6,012 | 3,291,512 | Dy14Hg6 | 20 | -71.107287 | -7.801503 |
6,013 | 3,291,512 | Dy14Hg6 | 20 | -71.092029 | -7.786246 |
6,014 | 3,295,571 | Dy2Hg4 | 6 | -12.620468 | -3.314491 |
6,015 | 3,295,571 | Dy2Hg4 | 6 | -12.601385 | -3.295408 |
6,016 | 3,296,864 | Pd2Th6 | 8 | -57.462905 | -0.260071 |
6,017 | 3,296,864 | Pd2Th6 | 8 | -57.460937 | -0.258103 |
6,018 | 3,290,139 | Al4Zn3 | 7 | -18.37118 | 2.071215 |
6,019 | 3,290,139 | Al4Zn3 | 7 | -18.368475 | 2.07392 |
6,020 | 3,299,246 | Ba10Tl2 | 12 | -24.619612 | 6.034997 |
6,021 | 3,299,246 | Ba10Tl2 | 12 | -24.619612 | 6.034997 |
6,022 | 3,297,371 | Al4Zn | 5 | -16.209483 | 1.63761 |
6,023 | 3,297,371 | Al4Zn | 5 | -16.208959 | 1.638134 |
6,024 | 3,293,250 | Al5Zn7 | 12 | -26.740909 | 3.029451 |
6,025 | 3,293,250 | Al5Zn7 | 12 | -26.74098 | 3.02938 |
6,026 | 3,298,676 | Al10Zn2 | 12 | -39.09134 | 4.877566 |
6,027 | 3,298,676 | Al10Zn2 | 12 | -39.090623 | 4.878283 |
6,028 | 3,289,256 | Al3Zn13 | 16 | -27.110689 | 2.170859 |
6,029 | 3,289,256 | Al3Zn13 | 16 | -27.088343 | 2.193204 |
6,030 | 3,294,753 | Mg4Tl2 | 6 | -9.832739 | 1.367905 |
6,031 | 3,294,753 | Mg4Tl2 | 6 | -9.764727 | 1.435917 |
6,032 | 3,294,753 | Mg4Tl2 | 6 | -9.893548 | 1.307097 |
6,033 | 3,294,753 | Mg4Tl2 | 6 | -9.821686 | 1.378958 |
6,034 | 3,294,753 | Mg4Tl2 | 6 | -9.886678 | 1.313966 |
6,035 | 3,294,753 | Mg4Tl2 | 6 | -9.77475 | 1.425895 |
6,036 | 3,294,753 | Mg4Tl2 | 6 | -9.87069 | 1.329954 |
6,037 | 3,294,753 | Mg4Tl2 | 6 | -8.954881 | 2.245763 |
6,038 | 3,294,753 | Mg4Tl2 | 6 | -9.860201 | 1.340443 |
6,039 | 3,294,753 | Mg4Tl2 | 6 | -9.792507 | 1.408137 |
6,040 | 3,294,753 | Mg4Tl2 | 6 | -9.721216 | 1.479429 |
6,041 | 3,294,753 | Mg4Tl2 | 6 | -9.619515 | 1.58113 |
6,042 | 3,294,753 | Mg4Tl2 | 6 | -9.317228 | 1.883416 |
6,043 | 3,294,753 | Mg4Tl2 | 6 | -9.543407 | 1.657237 |
6,044 | 3,294,753 | Mg4Tl2 | 6 | -6.651258 | 4.549386 |
6,045 | 3,294,753 | Mg4Tl2 | 6 | -4.972608 | 6.228036 |
6,046 | 3,294,753 | Mg4Tl2 | 6 | -4.365723 | 6.834921 |
6,047 | 3,285,492 | Al13Zn2 | 15 | -46.30583 | 10.075157 |
6,048 | 3,285,492 | Al13Zn2 | 15 | -46.304899 | 10.076088 |
6,049 | 3,297,370 | AlZn4 | 5 | -8.792734 | 0.535231 |
6,050 | 3,297,370 | AlZn4 | 5 | -8.786904 | 0.541061 |
6,051 | 3,291,212 | Al7Zn3 | 10 | -29.627119 | 3.227357 |
6,052 | 3,291,212 | Al7Zn3 | 10 | -29.625125 | 3.229351 |
6,053 | 3,292,361 | Al4Zn5 | 9 | -19.485998 | 3.5517 |
6,054 | 3,292,361 | Al4Zn5 | 9 | -19.478908 | 3.55879 |
6,055 | 3,294,523 | Al4Zn2 | 6 | -17.171174 | 1.97357 |
6,056 | 3,294,523 | Al4Zn2 | 6 | -17.169598 | 1.975146 |
6,057 | 3,294,524 | AlZn2 | 3 | -5.877871 | 0.854792 |
6,058 | 3,294,524 | AlZn2 | 3 | -5.877971 | 0.854692 |
6,059 | 3,288,171 | Ba10Ge4 | 14 | -43.048066 | 3.585908 |
6,060 | 3,288,171 | Ba10Ge4 | 14 | -43.047624 | 3.586351 |
6,061 | 3,299,498 | LiZn6 | 7 | -6.107918 | 4.011509 |
6,062 | 3,299,498 | LiZn6 | 7 | -6.081769 | 4.037658 |
6,063 | 3,291,105 | Fe7Ge3 | 10 | -73.673656 | -3.959976 |
6,064 | 3,291,105 | Fe7Ge3 | 10 | -73.572722 | -3.859042 |
6,065 | 3,291,105 | Fe7Ge3 | 10 | -73.416346 | -3.702666 |
6,066 | 3,291,105 | Fe7Ge3 | 10 | -73.291029 | -3.577349 |
6,067 | 3,291,105 | Fe7Ge3 | 10 | -72.973053 | -3.259373 |
6,068 | 3,287,563 | Fe3Ge2 | 5 | -33.888735 | -0.399042 |
6,069 | 3,287,563 | Fe3Ge2 | 5 | -33.888913 | -0.399219 |
6,070 | 3,291,125 | Pd7Pt3 | 10 | -54.61368 | 3.979874 |
6,071 | 3,291,125 | Pd7Pt3 | 10 | -54.614051 | 3.979504 |
6,072 | 3,291,941 | Cd4Mg5 | 9 | -12.250899 | -0.324682 |
6,073 | 3,291,941 | Cd4Mg5 | 9 | -12.214317 | -0.2881 |
6,074 | 3,300,238 | CaTl8 | 9 | -21.635505 | -1.942874 |
6,075 | 3,300,238 | CaTl8 | 9 | -21.636546 | -1.943916 |
6,076 | 3,291,982 | Pd5Pt4 | 9 | -50.090875 | 4.023919 |
6,077 | 3,291,982 | Pd5Pt4 | 9 | -50.084771 | 4.030023 |
6,078 | 3,293,507 | PdPt | 2 | -10.571234 | 1.572275 |
6,079 | 3,293,507 | PdPt | 2 | -10.436413 | 1.707096 |
6,080 | 3,293,507 | PdPt | 2 | -10.457163 | 1.686346 |
6,081 | 3,296,620 | Ca12Tl4 | 16 | -37.613653 | 3.194006 |
6,082 | 3,296,620 | Ca12Tl4 | 16 | -37.615191 | 3.192468 |
6,083 | 3,290,216 | Ca8Tl6 | 14 | -35.626533 | -1.337952 |
6,084 | 3,290,216 | Ca8Tl6 | 14 | -35.631514 | -1.342933 |
6,085 | 3,299,310 | Ca5Tl | 6 | -13.284849 | 2.301647 |
6,086 | 3,299,310 | Ca5Tl | 6 | -13.284279 | 2.302218 |
6,087 | 3,291,769 | Ca8Tl3 | 11 | -24.64072 | 3.272734 |
6,088 | 3,291,769 | Ca8Tl3 | 11 | -24.641649 | 3.271805 |
6,089 | 3,297,460 | Ca2Tl8 | 10 | -24.449196 | -2.064275 |
6,090 | 3,297,460 | Ca2Tl8 | 10 | -24.459221 | -2.0743 |
6,091 | 3,298,941 | Ca2Tl10 | 12 | -29.196768 | -2.561762 |
6,092 | 3,298,941 | Ca2Tl10 | 12 | -29.20982 | -2.574814 |
6,093 | 3,285,515 | Ca2Tl13 | 15 | -34.167521 | -1.157387 |
6,094 | 3,285,515 | Ca2Tl13 | 15 | -34.188826 | -1.178692 |
6,095 | 3,286,009 | Ca13Tl2 | 15 | -32.363635 | 6.88623 |
6,096 | 3,286,009 | Ca13Tl2 | 15 | -32.361847 | 6.888018 |
6,097 | 3,289,720 | Cd4K3 | 7 | -7.333414 | 0.235867 |
6,098 | 3,289,720 | Cd4K3 | 7 | -7.29458 | 0.274701 |
6,099 | 3,294,270 | Cd12K | 13 | -12.504225 | -1.346415 |
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