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 |
|---|---|---|---|---|---|
5,000 | 3,296,448 | Na6Sr2 | 8 | -10.719391 | 3.913116 |
5,001 | 3,293,263 | Na5Sr7 | 12 | -17.433449 | 7.201907 |
5,002 | 3,293,263 | Na5Sr7 | 12 | -17.370447 | 7.26491 |
5,003 | 3,289,761 | Cs3Tl4 | 7 | -12.272877 | 0.399728 |
5,004 | 3,289,761 | Cs3Tl4 | 7 | -12.275682 | 0.396923 |
5,005 | 3,288,001 | N2Sm3 | 5 | -36.665048 | -4.380459 |
5,006 | 3,288,001 | N2Sm3 | 5 | -36.656259 | -4.37167 |
5,007 | 3,286,630 | Si2Sm3 | 5 | -28.059745 | -2.051333 |
5,008 | 3,286,630 | Si2Sm3 | 5 | -28.059673 | -2.051261 |
5,009 | 3,293,473 | Al7Ho6 | 13 | -58.719757 | -3.054249 |
5,010 | 3,293,473 | Al7Ho6 | 13 | -58.719519 | -3.05401 |
5,011 | 3,287,844 | O12Sm8 | 20 | -163.64019 | -35.090284 |
5,012 | 3,287,844 | O12Sm8 | 20 | -163.520142 | -34.970236 |
5,013 | 3,297,340 | Ga4Mg | 5 | -13.853108 | 1.079299 |
5,014 | 3,297,340 | Ga4Mg | 5 | -13.849964 | 1.082443 |
5,015 | 3,297,349 | Fe4Ga | 5 | -34.940851 | -0.475535 |
5,016 | 3,297,349 | Fe4Ga | 5 | -34.940952 | -0.475637 |
5,017 | 3,288,187 | Sb4Ti10 | 14 | -99.252369 | 1.859318 |
5,018 | 3,288,187 | Sb4Ti10 | 14 | -99.242458 | 1.869228 |
5,019 | 3,297,169 | Sb2Ti8 | 10 | -72.856818 | 2.774877 |
5,020 | 3,297,169 | Sb2Ti8 | 10 | -72.849026 | 2.782668 |
5,021 | 3,296,764 | SbV3 | 4 | -28.261165 | 2.615214 |
5,022 | 3,296,764 | SbV3 | 4 | -28.188111 | 2.688267 |
5,023 | 3,300,468 | SbTi8 | 9 | -68.573595 | 2.676721 |
5,024 | 3,300,468 | SbTi8 | 9 | -68.56583 | 2.684486 |
5,025 | 3,290,287 | Sb6Ti8 | 14 | -94.46485 | -1.307641 |
5,026 | 3,290,287 | Sb6Ti8 | 14 | -94.460981 | -1.303772 |
5,027 | 3,295,193 | Sb4Ti2 | 6 | -33.242808 | 0.999941 |
5,028 | 3,295,193 | Sb4Ti2 | 6 | -33.132764 | 1.109985 |
5,029 | 3,295,193 | Sb4Ti2 | 6 | -33.062843 | 1.179906 |
5,030 | 3,295,193 | Sb4Ti2 | 6 | -32.842722 | 1.400027 |
5,031 | 3,295,193 | Sb4Ti2 | 6 | -33.043072 | 1.199677 |
5,032 | 3,295,193 | Sb4Ti2 | 6 | -32.970389 | 1.27236 |
5,033 | 3,295,193 | Sb4Ti2 | 6 | -32.933131 | 1.309618 |
5,034 | 3,294,056 | Sb4Ti4 | 8 | -50.488581 | 0.471402 |
5,035 | 3,294,056 | Sb4Ti4 | 8 | -50.486258 | 0.473726 |
5,036 | 3,286,235 | Sb2Ti13 | 15 | -106.063644 | 11.361137 |
5,037 | 3,286,235 | Sb2Ti13 | 15 | -106.047512 | 11.377269 |
5,038 | 3,291,600 | Sb3Ti8 | 11 | -73.548786 | 6.464288 |
5,039 | 3,291,600 | Sb3Ti8 | 11 | -73.538848 | 6.474225 |
5,040 | 3,292,716 | Sb6Ti5 | 11 | -67.685061 | 0.396297 |
5,041 | 3,292,716 | Sb6Ti5 | 11 | -67.68216 | 0.399198 |
5,042 | 3,296,904 | Mg9Sr3 | 12 | -20.304937 | 2.332221 |
5,043 | 3,296,904 | Mg9Sr3 | 12 | -20.255593 | 2.381565 |
5,044 | 3,287,398 | Ga6Sn4 | 10 | -33.161069 | 2.97208 |
5,045 | 3,287,398 | Ga6Sn4 | 10 | -33.159422 | 2.973728 |
5,046 | 3,296,158 | Ga6Sn2 | 8 | -25.923957 | 2.038693 |
5,047 | 3,296,158 | Ga6Sn2 | 8 | -25.921373 | 2.041277 |
5,048 | 3,287,250 | Ga2Sn3 | 5 | -17.717988 | 1.135144 |
5,049 | 3,287,250 | Ga2Sn3 | 5 | -17.71786 | 1.135272 |
5,050 | 3,296,432 | Ga2Sn6 | 8 | -29.642887 | 1.465994 |
5,051 | 3,296,432 | Ga2Sn6 | 8 | -29.643598 | 1.465283 |
5,052 | 3,288,939 | Ga14Sn4 | 18 | -56.98777 | 5.534914 |
5,053 | 3,288,939 | Ga14Sn4 | 18 | -56.979981 | 5.542703 |
5,054 | 3,290,110 | Ga3Sn4 | 7 | -24.560349 | 1.676725 |
5,055 | 3,290,110 | Ga3Sn4 | 7 | -24.560029 | 1.677045 |
5,056 | 3,297,249 | Ga4Sn | 5 | -15.856406 | 1.42361 |
5,057 | 3,297,249 | Ga4Sn | 5 | -15.854482 | 1.425535 |
5,058 | 3,294,497 | GaSn2 | 3 | -10.83034 | 0.638851 |
5,059 | 3,294,497 | GaSn2 | 3 | -10.830545 | 0.638646 |
5,060 | 3,298,046 | Mg2Sr8 | 10 | -16.459646 | 5.678033 |
5,061 | 3,298,046 | Mg2Sr8 | 10 | -16.446609 | 5.691071 |
5,062 | 3,297,083 | Nb2S6 | 8 | -48.358076 | 4.484057 |
5,063 | 3,297,083 | Nb2S6 | 8 | -48.35351 | 4.488623 |
5,064 | 3,297,734 | Ga2Sn8 | 10 | -37.407546 | 1.871834 |
5,065 | 3,297,734 | Ga2Sn8 | 10 | -37.408365 | 1.871015 |
5,066 | 3,300,501 | Ga8Sn | 9 | -27.959899 | 2.514884 |
5,067 | 3,300,501 | Ga8Sn | 9 | -27.955631 | 2.519153 |
5,068 | 3,294,732 | Ga4Mg2 | 6 | -15.933052 | 0.736995 |
5,069 | 3,294,732 | Ga4Mg2 | 6 | -15.929006 | 0.74104 |
5,070 | 3,292,906 | Ga5Mg6 | 11 | -25.417768 | 1.501529 |
5,071 | 3,292,906 | Ga5Mg6 | 11 | -25.406618 | 1.51268 |
5,072 | 3,289,245 | Ga3Mg13 | 16 | -30.503582 | 1.981811 |
5,073 | 3,289,245 | Ga3Mg13 | 16 | -30.41954 | 2.065853 |
5,074 | 3,292,070 | Ga4Mg5 | 9 | -21.161703 | 0.721263 |
5,075 | 3,292,070 | Ga4Mg5 | 9 | -21.161854 | 0.721112 |
5,076 | 3,300,529 | GaMg8 | 9 | -16.022708 | 1.177102 |
5,077 | 3,300,529 | GaMg8 | 9 | -16.016759 | 1.183052 |
5,078 | 3,298,364 | Co16Mo4 | 20 | -140.598818 | 6.242014 |
5,079 | 3,298,364 | Co16Mo4 | 20 | -140.224206 | 6.616627 |
5,080 | 3,298,364 | Co16Mo4 | 20 | -139.767686 | 7.073146 |
5,081 | 3,299,738 | GaMg7 | 8 | -14.264939 | 1.197231 |
5,082 | 3,299,738 | GaMg7 | 8 | -14.259702 | 1.202469 |
5,083 | 3,286,810 | Pd2Pu3 | 5 | -54.51593 | 0.155275 |
5,084 | 3,286,810 | Pd2Pu3 | 5 | -54.4654 | 0.205805 |
5,085 | 3,286,810 | Pd2Pu3 | 5 | -54.402656 | 0.268548 |
5,086 | 3,286,810 | Pd2Pu3 | 5 | -54.295908 | 0.375296 |
5,087 | 3,286,810 | Pd2Pu3 | 5 | -54.434592 | 0.236612 |
5,088 | 3,286,810 | Pd2Pu3 | 5 | -54.374131 | 0.297074 |
5,089 | 3,286,810 | Pd2Pu3 | 5 | -54.262278 | 0.408927 |
5,090 | 3,286,810 | Pd2Pu3 | 5 | -54.179214 | 0.491991 |
5,091 | 3,286,810 | Pd2Pu3 | 5 | -54.015749 | 0.655456 |
5,092 | 3,286,810 | Pd2Pu3 | 5 | -53.915904 | 0.755301 |
5,093 | 3,286,810 | Pd2Pu3 | 5 | -53.563358 | 1.107847 |
5,094 | 3,295,784 | Pd2Pu4 | 6 | -66.872397 | 2.328705 |
5,095 | 3,295,784 | Pd2Pu4 | 6 | -66.871152 | 2.32995 |
5,096 | 3,297,495 | Pd8Pu2 | 10 | -73.970007 | -0.584159 |
5,097 | 3,297,495 | Pd8Pu2 | 10 | -73.756433 | -0.370586 |
5,098 | 3,297,495 | Pd8Pu2 | 10 | -73.745303 | -0.359456 |
5,099 | 3,298,953 | Pd10Pu2 | 12 | -85.014952 | -0.547591 |
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