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 |
|---|---|---|---|---|---|
3,000 | 3,286,628 | La3Si2 | 5 | -28.638787 | -1.198828 |
3,001 | 3,288,236 | La10Si4 | 14 | -77.040252 | -1.561716 |
3,002 | 3,288,236 | La10Si4 | 14 | -77.03832 | -1.559784 |
3,003 | 3,291,190 | Fe7Ni3 | 10 | -76.398838 | -4.804439 |
3,004 | 3,291,190 | Fe7Ni3 | 10 | -76.267868 | -4.67347 |
3,005 | 3,291,190 | Fe7Ni3 | 10 | -76.016918 | -4.422519 |
3,006 | 3,291,190 | Fe7Ni3 | 10 | -75.274962 | -3.680563 |
3,007 | 3,289,106 | Fe2Ni7 | 9 | -57.467907 | -2.094712 |
3,008 | 3,289,106 | Fe2Ni7 | 9 | -57.000816 | -1.627621 |
3,009 | 3,289,106 | Fe2Ni7 | 9 | -56.99364 | -1.620445 |
3,010 | 3,290,130 | Fe6Ni8 | 14 | -96.487457 | -4.263369 |
3,011 | 3,290,130 | Fe6Ni8 | 14 | -96.34259 | -4.118502 |
3,012 | 3,290,130 | Fe6Ni8 | 14 | -96.165423 | -3.941336 |
3,013 | 3,290,130 | Fe6Ni8 | 14 | -96.021516 | -3.797428 |
3,014 | 3,290,130 | Fe6Ni8 | 14 | -95.809464 | -3.585376 |
3,015 | 3,290,130 | Fe6Ni8 | 14 | -94.724437 | -2.500349 |
3,016 | 3,290,130 | Fe6Ni8 | 14 | -94.44145 | -2.217362 |
3,017 | 3,298,166 | FeNi4 | 5 | -31.809296 | -1.280564 |
3,018 | 3,298,166 | FeNi4 | 5 | -31.50954 | -0.980808 |
3,019 | 3,298,166 | FeNi4 | 5 | -31.508043 | -0.979311 |
3,020 | 3,291,696 | Fe3Ni8 | 11 | -65.497901 | 3.351219 |
3,021 | 3,291,696 | Fe3Ni8 | 11 | -65.387633 | 3.461487 |
3,022 | 3,291,696 | Fe3Ni8 | 11 | -65.250424 | 3.598696 |
3,023 | 3,291,696 | Fe3Ni8 | 11 | -64.809444 | 4.039676 |
3,024 | 3,291,696 | Fe3Ni8 | 11 | -64.421956 | 4.427164 |
3,025 | 3,285,854 | Fe13Ni2 | 15 | -119.565114 | -6.905049 |
3,026 | 3,285,854 | Fe13Ni2 | 15 | -119.363361 | -6.703296 |
3,027 | 3,285,854 | Fe13Ni2 | 15 | -119.206135 | -6.54607 |
3,028 | 3,285,854 | Fe13Ni2 | 15 | -119.054309 | -6.394243 |
3,029 | 3,285,854 | Fe13Ni2 | 15 | -118.857715 | -6.19765 |
3,030 | 3,285,854 | Fe13Ni2 | 15 | -118.685663 | -6.025597 |
3,031 | 3,285,854 | Fe13Ni2 | 15 | -118.527372 | -5.867306 |
3,032 | 3,285,854 | Fe13Ni2 | 15 | -118.376399 | -5.716334 |
3,033 | 3,285,854 | Fe13Ni2 | 15 | -118.207224 | -5.547158 |
3,034 | 3,285,854 | Fe13Ni2 | 15 | -117.894834 | -5.234768 |
3,035 | 3,285,854 | Fe13Ni2 | 15 | -117.678311 | -5.018246 |
3,036 | 3,285,854 | Fe13Ni2 | 15 | -117.501446 | -4.84138 |
3,037 | 3,285,854 | Fe13Ni2 | 15 | -117.346568 | -4.686503 |
3,038 | 3,285,854 | Fe13Ni2 | 15 | -117.18313 | -4.523064 |
3,039 | 3,286,704 | Ag6Pm9 | 15 | -61.782272 | -4.85787 |
3,040 | 3,286,704 | Ag6Pm9 | 15 | -61.760405 | -4.836003 |
3,041 | 3,287,142 | Fe8Ni12 | 20 | -134.594848 | -4.050372 |
3,042 | 3,287,142 | Fe8Ni12 | 20 | -134.380771 | -3.836295 |
3,043 | 3,287,142 | Fe8Ni12 | 20 | -134.120073 | -3.575597 |
3,044 | 3,287,142 | Fe8Ni12 | 20 | -133.877792 | -3.333316 |
3,045 | 3,287,142 | Fe8Ni12 | 20 | -133.619073 | -3.074597 |
3,046 | 3,287,142 | Fe8Ni12 | 20 | -133.4128 | -2.868324 |
3,047 | 3,287,142 | Fe8Ni12 | 20 | -133.163557 | -2.619081 |
3,048 | 3,287,142 | Fe8Ni12 | 20 | -132.894741 | -2.350265 |
3,049 | 3,287,142 | Fe8Ni12 | 20 | -132.691972 | -2.147496 |
3,050 | 3,287,142 | Fe8Ni12 | 20 | -132.21291 | -1.668434 |
3,051 | 3,287,142 | Fe8Ni12 | 20 | -131.782063 | -1.237587 |
3,052 | 3,287,142 | Fe8Ni12 | 20 | -130.578988 | -0.034512 |
3,053 | 3,288,423 | Fe4Ni10 | 14 | -92.259915 | -4.250601 |
3,054 | 3,288,423 | Fe4Ni10 | 14 | -92.100277 | -4.090963 |
3,055 | 3,288,423 | Fe4Ni10 | 14 | -91.303301 | -3.293987 |
3,056 | 3,288,423 | Fe4Ni10 | 14 | -91.19859 | -3.189276 |
3,057 | 3,293,232 | Fe5Ni7 | 12 | -83.327506 | -4.579343 |
3,058 | 3,293,232 | Fe5Ni7 | 12 | -83.16829 | -4.420127 |
3,059 | 3,293,232 | Fe5Ni7 | 12 | -83.023369 | -4.275206 |
3,060 | 3,293,232 | Fe5Ni7 | 12 | -82.900461 | -4.152298 |
3,061 | 3,293,232 | Fe5Ni7 | 12 | -82.766784 | -4.018621 |
3,062 | 3,293,232 | Fe5Ni7 | 12 | -82.640718 | -3.892555 |
3,063 | 3,293,232 | Fe5Ni7 | 12 | -82.503925 | -3.755762 |
3,064 | 3,293,232 | Fe5Ni7 | 12 | -82.353382 | -3.605219 |
3,065 | 3,293,232 | Fe5Ni7 | 12 | -81.592128 | -2.843966 |
3,066 | 3,293,232 | Fe5Ni7 | 12 | -81.459104 | -2.710941 |
3,067 | 3,287,009 | Al4Mg6 | 10 | -22.97572 | 3.99956 |
3,068 | 3,287,009 | Al4Mg6 | 10 | -22.864511 | 4.110769 |
3,069 | 3,287,009 | Al4Mg6 | 10 | -22.1749 | 4.80038 |
3,070 | 3,287,009 | Al4Mg6 | 10 | -22.881666 | 4.093615 |
3,071 | 3,287,009 | Al4Mg6 | 10 | -22.793235 | 4.182045 |
3,072 | 3,294,398 | CaMg12 | 13 | -21.336266 | 2.207702 |
3,073 | 3,294,398 | CaMg12 | 13 | -21.336303 | 2.207665 |
3,074 | 3,288,193 | O10Te4 | 14 | -73.194513 | 18.471887 |
3,075 | 3,288,193 | O10Te4 | 14 | -73.044011 | 18.622389 |
3,076 | 3,288,193 | O10Te4 | 14 | -72.876417 | 18.789983 |
3,077 | 3,288,193 | O10Te4 | 14 | -72.679959 | 18.986442 |
3,078 | 3,288,193 | O10Te4 | 14 | -72.65068 | 19.01572 |
3,079 | 3,291,441 | Ca14Mg6 | 20 | -37.557259 | 10.560651 |
3,080 | 3,291,441 | Ca14Mg6 | 20 | -37.525946 | 10.591964 |
3,081 | 3,295,789 | Al2La4 | 6 | -28.416337 | 0.457002 |
3,082 | 3,295,789 | Al2La4 | 6 | -28.416142 | 0.457197 |
3,083 | 3,288,086 | Ca3La2 | 5 | -15.765433 | 2.610748 |
3,084 | 3,288,086 | Ca3La2 | 5 | -15.763849 | 2.612332 |
3,085 | 3,285,847 | Ni13Re2 | 15 | -99.960445 | -3.147355 |
3,086 | 3,285,847 | Ni13Re2 | 15 | -99.805353 | -2.992263 |
3,087 | 3,285,847 | Ni13Re2 | 15 | -99.648395 | -2.835304 |
3,088 | 3,285,847 | Ni13Re2 | 15 | -99.437501 | -2.62441 |
3,089 | 3,285,847 | Ni13Re2 | 15 | -99.256659 | -2.443569 |
3,090 | 3,285,847 | Ni13Re2 | 15 | -99.084187 | -2.271097 |
3,091 | 3,285,847 | Ni13Re2 | 15 | -98.890236 | -2.077145 |
3,092 | 3,285,847 | Ni13Re2 | 15 | -98.724563 | -1.911473 |
3,093 | 3,285,847 | Ni13Re2 | 15 | -98.559849 | -1.746758 |
3,094 | 3,285,847 | Ni13Re2 | 15 | -98.395437 | -1.582346 |
3,095 | 3,285,847 | Ni13Re2 | 15 | -98.235353 | -1.422263 |
3,096 | 3,285,847 | Ni13Re2 | 15 | -98.082788 | -1.269697 |
3,097 | 3,285,847 | Ni13Re2 | 15 | -97.931997 | -1.118906 |
3,098 | 3,285,847 | Ni13Re2 | 15 | -97.768373 | -0.955282 |
3,099 | 3,285,847 | Ni13Re2 | 15 | -97.532524 | -0.719433 |
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