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 |
|---|---|---|---|---|---|
7,000 | 3,291,369 | Ag6La14 | 20 | -88.763218 | -2.724229 |
7,001 | 3,291,369 | Ag6La14 | 20 | -88.73277 | -2.693782 |
7,002 | 3,288,404 | Ag4La10 | 14 | -61.934723 | -1.142294 |
7,003 | 3,288,404 | Ag4La10 | 14 | -61.934488 | -1.142059 |
7,004 | 3,294,418 | Ag12Sm | 13 | -39.307758 | -6.747635 |
7,005 | 3,294,418 | Ag12Sm | 13 | -39.308631 | -6.748509 |
7,006 | 3,287,638 | Ag12Sm8 | 20 | -72.464206 | -7.19678 |
7,007 | 3,287,638 | Ag12Sm8 | 20 | -72.464019 | -7.196592 |
7,008 | 3,290,193 | Ag6Sm8 | 14 | -57.387149 | -6.063547 |
7,009 | 3,290,193 | Ag6Sm8 | 14 | -57.368524 | -6.044923 |
7,010 | 3,290,699 | Ag3La5 | 8 | -34.636086 | -1.915901 |
7,011 | 3,290,699 | Ag3La5 | 8 | -34.611342 | -1.891156 |
7,012 | 3,288,406 | Ag4Sm10 | 14 | -59.918759 | -3.898156 |
7,013 | 3,288,406 | Ag4Sm10 | 14 | -59.902674 | -3.882071 |
7,014 | 3,296,377 | Ag6Sm2 | 8 | -28.273663 | -4.984894 |
7,015 | 3,296,377 | Ag6Sm2 | 8 | -28.245381 | -4.956612 |
7,016 | 3,287,688 | F6Na9 | 15 | -54.643175 | -8.957808 |
7,017 | 3,287,688 | F6Na9 | 15 | -54.489489 | -8.804122 |
7,018 | 3,287,688 | F6Na9 | 15 | -54.148126 | -8.462759 |
7,019 | 3,287,636 | Ag12La8 | 20 | -74.677049 | -5.592162 |
7,020 | 3,287,636 | Ag12La8 | 20 | -74.679949 | -5.595062 |
7,021 | 3,289,341 | Al3Fe13 | 16 | -121.778562 | -8.074954 |
7,022 | 3,289,341 | Al3Fe13 | 16 | -121.515158 | -7.81155 |
7,023 | 3,298,545 | AlFe4 | 5 | -36.165649 | -0.861665 |
7,024 | 3,298,545 | AlFe4 | 5 | -36.126822 | -0.822838 |
7,025 | 3,298,143 | Fe2I8 | 10 | -29.587008 | 4.756609 |
7,026 | 3,298,143 | Fe2I8 | 10 | -29.475728 | 4.867889 |
7,027 | 3,298,143 | Fe2I8 | 10 | -29.33161 | 5.012007 |
7,028 | 3,298,143 | Fe2I8 | 10 | -29.065679 | 5.277938 |
7,029 | 3,298,143 | Fe2I8 | 10 | -28.943549 | 5.400068 |
7,030 | 3,287,712 | As4Ni6 | 10 | -56.102216 | -1.440416 |
7,031 | 3,287,712 | As4Ni6 | 10 | -55.990893 | -1.329093 |
7,032 | 3,287,712 | As4Ni6 | 10 | -55.95795 | -1.296151 |
7,033 | 3,291,691 | As3Ni8 | 11 | -59.575045 | 1.316246 |
7,034 | 3,291,691 | As3Ni8 | 11 | -59.430107 | 1.461184 |
7,035 | 3,291,691 | As3Ni8 | 11 | -59.357322 | 1.533969 |
7,036 | 3,288,141 | As6Ni4 | 10 | -53.043187 | 0.528167 |
7,037 | 3,288,141 | As6Ni4 | 10 | -52.971891 | 0.599463 |
7,038 | 3,289,694 | As8Ni6 | 14 | -73.579914 | 1.63807 |
7,039 | 3,289,694 | As8Ni6 | 14 | -73.464816 | 1.753168 |
7,040 | 3,294,284 | B12Ba | 13 | -80.489081 | 6.030621 |
7,041 | 3,294,284 | B12Ba | 13 | -80.484724 | 6.034979 |
7,042 | 3,287,472 | Ge2Se3 | 5 | -20.661993 | 3.891908 |
7,043 | 3,287,472 | Ge2Se3 | 5 | -20.661895 | 3.892006 |
7,044 | 3,297,125 | Al9Ca3 | 12 | -42.566286 | 2.746829 |
7,045 | 3,297,125 | Al9Ca3 | 12 | -42.566199 | 2.746917 |
7,046 | 3,292,173 | Co4Ho5 | 9 | -53.140472 | -3.964391 |
7,047 | 3,292,173 | Co4Ho5 | 9 | -53.134451 | -3.958369 |
7,048 | 3,295,581 | GaS2 | 3 | -11.532634 | 2.686361 |
7,049 | 3,295,581 | GaS2 | 3 | -11.53267 | 2.686325 |
7,050 | 3,287,863 | Ir12Re8 | 20 | -201.761534 | -2.506756 |
7,051 | 3,287,863 | Ir12Re8 | 20 | -201.763841 | -2.509063 |
7,052 | 3,288,486 | Au4Sr10 | 14 | -37.092165 | -0.615675 |
7,053 | 3,288,486 | Au4Sr10 | 14 | -37.057811 | -0.58132 |
7,054 | 3,291,102 | Cu7Ge3 | 10 | -42.083752 | -0.695553 |
7,055 | 3,291,102 | Cu7Ge3 | 10 | -41.884631 | -0.496433 |
7,056 | 3,289,471 | B3Cr4 | 7 | -60.316691 | -3.967535 |
7,057 | 3,289,471 | B3Cr4 | 7 | -60.31738 | -3.968224 |
7,058 | 3,286,689 | B2Cr3 | 5 | -43.876544 | -3.362161 |
7,059 | 3,286,689 | B2Cr3 | 5 | -43.877211 | -3.362829 |
7,060 | 3,298,266 | B2V8 | 10 | -87.394438 | -2.761231 |
7,061 | 3,298,266 | B2V8 | 10 | -87.398565 | -2.765358 |
7,062 | 3,294,238 | Cs2Si2 | 4 | -12.314543 | 2.458075 |
7,063 | 3,294,238 | Cs2Si2 | 4 | -12.314056 | 2.458563 |
7,064 | 3,287,707 | Ce2S3 | 5 | -32.928612 | -3.060916 |
7,065 | 3,287,707 | Ce2S3 | 5 | -32.912355 | -3.044658 |
7,066 | 3,296,870 | Tm6Zr2 | 8 | -43.610689 | 0.236075 |
7,067 | 3,296,870 | Tm6Zr2 | 8 | -43.610256 | 0.236508 |
7,068 | 3,295,426 | Tm2Zr | 3 | -17.3285 | 0.230272 |
7,069 | 3,295,426 | Tm2Zr | 3 | -17.32812 | 0.230653 |
7,070 | 3,295,936 | Cd2Ti | 3 | -8.25847 | 1.719156 |
7,071 | 3,295,936 | Cd2Ti | 3 | -8.372976 | 1.604651 |
7,072 | 3,295,936 | Cd2Ti | 3 | -7.243434 | 2.734192 |
7,073 | 3,295,936 | Cd2Ti | 3 | -5.368603 | 4.609024 |
7,074 | 3,295,936 | Cd2Ti | 3 | -6.4576 | 3.520026 |
7,075 | 3,295,936 | Cd2Ti | 3 | -4.726057 | 5.251569 |
7,076 | 3,295,936 | Cd2Ti | 3 | -4.238305 | 5.739322 |
7,077 | 3,299,409 | CsHg6 | 7 | -2.507177 | -0.615623 |
7,078 | 3,299,409 | CsHg6 | 7 | -2.366256 | -0.474701 |
7,079 | 3,299,409 | CsHg6 | 7 | -2.272358 | -0.380804 |
7,080 | 3,286,952 | Cd3Mg2 | 5 | -6.164729 | -0.260936 |
7,081 | 3,286,952 | Cd3Mg2 | 5 | -6.141101 | -0.237308 |
7,082 | 3,289,211 | Cd3Mg13 | 16 | -24.12538 | 0.892451 |
7,083 | 3,289,211 | Cd3Mg13 | 16 | -23.921333 | 1.096499 |
7,084 | 3,289,211 | Cd3Mg13 | 16 | -23.752038 | 1.265793 |
7,085 | 3,289,211 | Cd3Mg13 | 16 | -23.586518 | 1.431313 |
7,086 | 3,289,211 | Cd3Mg13 | 16 | -23.512491 | 1.505341 |
7,087 | 3,291,142 | Cd7Mg3 | 10 | -11.879568 | -1.000116 |
7,088 | 3,291,142 | Cd7Mg3 | 10 | -11.83114 | -0.951688 |
7,089 | 3,291,641 | Cd8Mg3 | 11 | -10.538892 | 1.150064 |
7,090 | 3,291,641 | Cd8Mg3 | 11 | -10.423026 | 1.265931 |
7,091 | 3,291,641 | Cd8Mg3 | 11 | -10.353649 | 1.335307 |
7,092 | 3,289,934 | Cd8Mg6 | 14 | -17.866761 | -0.964885 |
7,093 | 3,289,934 | Cd8Mg6 | 14 | -17.869201 | -0.967325 |
7,094 | 3,289,935 | Cd6Mg8 | 14 | -19.391916 | -0.63377 |
7,095 | 3,289,935 | Cd6Mg8 | 14 | -19.391695 | -0.633549 |
7,096 | 3,293,181 | Cd5Mg7 | 12 | -16.347894 | -0.136892 |
7,097 | 3,293,181 | Cd5Mg7 | 12 | -16.301807 | -0.090805 |
7,098 | 3,291,143 | Cd3Mg7 | 10 | -14.627654 | -0.035661 |
7,099 | 3,291,143 | Cd3Mg7 | 10 | -14.593822 | -0.001829 |
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