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 |
|---|---|---|---|---|---|
2,000 | 3,300,459 | Fe8Ge | 9 | -66.831697 | 0.558913 |
2,001 | 3,300,459 | Fe8Ge | 9 | -66.324614 | 1.065997 |
2,002 | 3,300,459 | Fe8Ge | 9 | -65.587767 | 1.802843 |
2,003 | 3,300,459 | Fe8Ge | 9 | -63.579239 | 3.811371 |
2,004 | 3,300,459 | Fe8Ge | 9 | -51.06231 | 16.328301 |
2,005 | 3,300,459 | Fe8Ge | 9 | -41.574997 | 25.815613 |
2,006 | 3,297,406 | As8Bi2 | 10 | -43.996527 | 5.029454 |
2,007 | 3,297,406 | As8Bi2 | 10 | -43.995001 | 5.03098 |
2,008 | 3,300,100 | Pb8Sn | 9 | -33.308034 | -0.814733 |
2,009 | 3,300,100 | Pb8Sn | 9 | -33.305546 | -0.812245 |
2,010 | 3,297,862 | Bi2F8 | 10 | -42.917784 | 5.975834 |
2,011 | 3,297,862 | Bi2F8 | 10 | -42.817467 | 6.076151 |
2,012 | 3,297,862 | Bi2F8 | 10 | -42.594453 | 6.299165 |
2,013 | 3,297,862 | Bi2F8 | 10 | -42.42972 | 6.463898 |
2,014 | 3,297,862 | Bi2F8 | 10 | -42.325149 | 6.568469 |
2,015 | 3,297,862 | Bi2F8 | 10 | -42.141609 | 6.752009 |
2,016 | 3,287,842 | Fe12O8 | 20 | -119.528657 | 34.751301 |
2,017 | 3,287,842 | Fe12O8 | 20 | -118.882642 | 35.397316 |
2,018 | 3,287,842 | Fe12O8 | 20 | -118.666319 | 35.61364 |
2,019 | 3,287,842 | Fe12O8 | 20 | -118.455468 | 35.82449 |
2,020 | 3,287,842 | Fe12O8 | 20 | -118.173439 | 36.106519 |
2,021 | 3,287,842 | Fe12O8 | 20 | -117.948039 | 36.331919 |
2,022 | 3,287,842 | Fe12O8 | 20 | -117.562513 | 36.717445 |
2,023 | 3,287,842 | Fe12O8 | 20 | -117.359644 | 36.920314 |
2,024 | 3,287,842 | Fe12O8 | 20 | -117.618412 | 36.661546 |
2,025 | 3,287,842 | Fe12O8 | 20 | -117.418122 | 36.861836 |
2,026 | 3,287,842 | Fe12O8 | 20 | -117.214923 | 37.065035 |
2,027 | 3,287,842 | Fe12O8 | 20 | -116.969404 | 37.310555 |
2,028 | 3,287,842 | Fe12O8 | 20 | -116.746597 | 37.533362 |
2,029 | 3,287,842 | Fe12O8 | 20 | -115.860229 | 38.41973 |
2,030 | 3,287,842 | Fe12O8 | 20 | -113.084782 | 41.195176 |
2,031 | 3,295,386 | BiI2 | 3 | -7.638692 | 1.00819 |
2,032 | 3,295,386 | BiI2 | 3 | -7.632858 | 1.014024 |
2,033 | 3,295,239 | BiCl2 | 3 | -9.440308 | 1.16563 |
2,034 | 3,295,239 | BiCl2 | 3 | -9.42589 | 1.180048 |
2,035 | 3,291,151 | Rh7Sn3 | 10 | -66.530236 | -0.228263 |
2,036 | 3,291,151 | Rh7Sn3 | 10 | -66.526277 | -0.224304 |
2,037 | 3,296,963 | Bi6U2 | 8 | -44.861194 | 2.75004 |
2,038 | 3,296,963 | Bi6U2 | 8 | -44.800791 | 2.810444 |
2,039 | 3,295,115 | Pa4U2 | 6 | -60.17916 | 5.704905 |
2,040 | 3,295,115 | Pa4U2 | 6 | -60.179519 | 5.704545 |
2,041 | 3,295,597 | ReU2 | 3 | -35.01041 | 0.318789 |
2,042 | 3,295,597 | ReU2 | 3 | -35.010552 | 0.318647 |
2,043 | 3,290,630 | Tc3U5 | 8 | -87.029302 | 1.939822 |
2,044 | 3,290,630 | Tc3U5 | 8 | -87.026924 | 1.9422 |
2,045 | 3,294,219 | As4U4 | 8 | -67.942641 | 0.354348 |
2,046 | 3,294,219 | As4U4 | 8 | -67.931954 | 0.365035 |
2,047 | 3,287,559 | Te3U2 | 5 | -34.889716 | 0.749155 |
2,048 | 3,287,559 | Te3U2 | 5 | -34.82608 | 0.812791 |
2,049 | 3,287,559 | Te3U2 | 5 | -34.77136 | 0.867511 |
2,050 | 3,293,877 | C2U2 | 4 | -40.018799 | 0.25352 |
2,051 | 3,293,877 | C2U2 | 4 | -39.993581 | 0.278738 |
2,052 | 3,293,804 | Tc2U2 | 4 | -41.188548 | 2.210601 |
2,053 | 3,293,804 | Tc2U2 | 4 | -41.188932 | 2.210217 |
2,054 | 3,294,813 | S8U4 | 12 | -93.605496 | -2.183479 |
2,055 | 3,294,813 | S8U4 | 12 | -93.508778 | -2.08676 |
2,056 | 3,296,800 | Pa6U2 | 8 | -78.911013 | 7.979883 |
2,057 | 3,296,800 | Pa6U2 | 8 | -78.911489 | 7.979407 |
2,058 | 3,294,816 | Te4U2 | 6 | -37.953115 | 1.608579 |
2,059 | 3,294,816 | Te4U2 | 6 | -37.842198 | 1.719496 |
2,060 | 3,294,816 | Te4U2 | 6 | -37.45704 | 2.104654 |
2,061 | 3,294,816 | Te4U2 | 6 | -15.084378 | 24.477316 |
2,062 | 3,294,816 | Te4U2 | 6 | -36.860351 | 2.701343 |
2,063 | 3,294,816 | Te4U2 | 6 | -36.754135 | 2.807559 |
2,064 | 3,294,816 | Te4U2 | 6 | -26.514551 | 13.047143 |
2,065 | 3,294,816 | Te4U2 | 6 | -21.401338 | 18.160356 |
2,066 | 3,286,106 | Ac13In2 | 15 | -60.036751 | 3.394474 |
2,067 | 3,286,106 | Ac13In2 | 15 | -60.035897 | 3.395328 |
2,068 | 3,286,179 | Al2Pm13 | 15 | -70.007224 | 0.350552 |
2,069 | 3,286,179 | Al2Pm13 | 15 | -70.006724 | 0.351051 |
2,070 | 3,286,116 | Al13Os2 | 15 | -72.930801 | 1.772456 |
2,071 | 3,286,116 | Al13Os2 | 15 | -72.931348 | 1.771909 |
2,072 | 3,296,049 | Al4Au12 | 16 | -57.71885 | -1.723937 |
2,073 | 3,296,049 | Al4Au12 | 16 | -57.717066 | -1.722153 |
2,074 | 3,285,825 | Ag2Al13 | 15 | -54.222086 | 4.21154 |
2,075 | 3,285,825 | Ag2Al13 | 15 | -54.219764 | 4.213863 |
2,076 | 3,299,590 | AlGa6 | 7 | -21.555902 | 2.373609 |
2,077 | 3,299,590 | AlGa6 | 7 | -21.55271 | 2.376801 |
2,078 | 3,290,723 | Pr5Zn3 | 8 | -29.487402 | -2.009323 |
2,079 | 3,290,723 | Pr5Zn3 | 8 | -29.484988 | -2.006909 |
2,080 | 3,285,798 | Al2Cu13 | 15 | -62.116589 | -5.154806 |
2,081 | 3,285,798 | Al2Cu13 | 15 | -61.908007 | -4.946225 |
2,082 | 3,285,798 | Al2Cu13 | 15 | -61.502652 | -4.54087 |
2,083 | 3,286,491 | Al17Ga2 | 19 | -67.567138 | 9.365371 |
2,084 | 3,286,491 | Al17Ga2 | 19 | -67.566964 | 9.365545 |
2,085 | 3,292,562 | Al4Au5 | 9 | -34.073905 | -1.08885 |
2,086 | 3,292,562 | Al4Au5 | 9 | -34.073828 | -1.088773 |
2,087 | 3,294,425 | PrZn12 | 13 | -22.575986 | -2.287146 |
2,088 | 3,294,425 | PrZn12 | 13 | -22.554859 | -2.266018 |
2,089 | 3,299,504 | AcZn6 | 7 | -9.42858 | 2.814954 |
2,090 | 3,299,504 | AcZn6 | 7 | -9.417405 | 2.826129 |
2,091 | 3,300,338 | AcLa8 | 9 | -43.396671 | 2.258191 |
2,092 | 3,300,338 | AcLa8 | 9 | -43.396803 | 2.258059 |
2,093 | 3,292,334 | Ac4Te5 | 9 | -43.060473 | -5.615853 |
2,094 | 3,292,334 | Ac4Te5 | 9 | -43.059383 | -5.614764 |
2,095 | 3,292,163 | Ac5In4 | 9 | -34.915784 | -1.663484 |
2,096 | 3,292,163 | Ac5In4 | 9 | -34.915753 | -1.663453 |
2,097 | 3,291,459 | Ac14In6 | 20 | -78.43894 | 0.41408 |
2,098 | 3,291,459 | Ac14In6 | 20 | -78.439217 | 0.413803 |
2,099 | 3,299,205 | Ac5In | 6 | -23.563295 | 1.465878 |
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