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 |
|---|---|---|---|---|---|
4,000 | 3,290,377 | K3Na5 | 8 | -9.647388 | 2.989631 |
4,001 | 3,288,532 | K10Na4 | 14 | -15.964081 | 5.118066 |
4,002 | 3,288,532 | K10Na4 | 14 | -15.853637 | 5.228509 |
4,003 | 3,292,941 | K6Na5 | 11 | -12.818977 | 4.149304 |
4,004 | 3,292,941 | K6Na5 | 11 | -12.675826 | 4.292456 |
4,005 | 3,291,743 | K3Na8 | 11 | -12.723201 | 4.897272 |
4,006 | 3,291,743 | K3Na8 | 11 | -12.531854 | 5.088619 |
4,007 | 3,291,743 | K3Na8 | 11 | -12.450914 | 5.169559 |
4,008 | 3,289,541 | K4Na3 | 7 | -8.12594 | 2.632531 |
4,009 | 3,289,541 | K4Na3 | 7 | -8.048274 | 2.710197 |
4,010 | 3,292,942 | K5Na6 | 11 | -12.848093 | 4.337586 |
4,011 | 3,292,942 | K5Na6 | 11 | -12.719508 | 4.46617 |
4,012 | 3,289,758 | K3Na4 | 7 | -8.412431 | 2.563437 |
4,013 | 3,289,758 | K3Na4 | 7 | -8.332222 | 2.643646 |
4,014 | 3,289,758 | K3Na4 | 7 | -8.296267 | 2.6796 |
4,015 | 3,289,016 | K4Na14 | 18 | -22.549711 | 6.481424 |
4,016 | 3,289,016 | K4Na14 | 18 | -22.546765 | 6.484369 |
4,017 | 3,292,511 | S5Y4 | 9 | -60.19647 | -7.298321 |
4,018 | 3,292,511 | S5Y4 | 9 | -60.194487 | -7.296337 |
4,019 | 3,288,092 | Ba2K3 | 5 | -6.940751 | 2.671416 |
4,020 | 3,288,092 | Ba2K3 | 5 | -6.939837 | 2.67233 |
4,021 | 3,291,834 | Ba3Ca8 | 11 | -17.938524 | 11.52116 |
4,022 | 3,291,834 | Ba3Ca8 | 11 | -17.922518 | 11.537165 |
4,023 | 3,298,028 | Pd2Zr8 | 10 | -80.423891 | 1.294053 |
4,024 | 3,298,028 | Pd2Zr8 | 10 | -80.420791 | 1.297153 |
4,025 | 3,286,036 | Pd13Zr2 | 15 | -84.073842 | 5.615102 |
4,026 | 3,286,036 | Pd13Zr2 | 15 | -84.028565 | 5.660379 |
4,027 | 3,299,311 | PdZr5 | 6 | -49.211645 | 0.476881 |
4,028 | 3,299,311 | PdZr5 | 6 | -49.210711 | 0.477815 |
4,029 | 3,290,378 | K10Na6 | 16 | -18.536659 | 5.867791 |
4,030 | 3,290,378 | K10Na6 | 16 | -18.534153 | 5.870296 |
4,031 | 3,289,712 | Ba3Si4 | 7 | -30.2613 | 1.642048 |
4,032 | 3,289,712 | Ba3Si4 | 7 | -30.268241 | 1.635107 |
4,033 | 3,293,582 | K6Na6 | 12 | -14.320946 | 4.308487 |
4,034 | 3,293,582 | K6Na6 | 12 | -14.20043 | 4.429002 |
4,035 | 3,291,791 | Pd8Zr3 | 11 | -68.955402 | 1.859312 |
4,036 | 3,291,791 | Pd8Zr3 | 11 | -68.935367 | 1.879347 |
4,037 | 3,287,974 | Pd4Zr6 | 10 | -75.269794 | -0.129444 |
4,038 | 3,287,974 | Pd4Zr6 | 10 | -75.261964 | -0.121615 |
4,039 | 3,286,992 | K4Na6 | 10 | -12.044788 | 3.697137 |
4,040 | 3,286,992 | K4Na6 | 10 | -11.907692 | 3.834232 |
4,041 | 3,298,399 | CuNi4 | 5 | -27.126953 | -0.644718 |
4,042 | 3,298,399 | CuNi4 | 5 | -27.12812 | -0.645885 |
4,043 | 3,297,281 | Cu4Ni | 5 | -22.15887 | -1.493967 |
4,044 | 3,297,281 | Cu4Ni | 5 | -22.160083 | -1.49518 |
4,045 | 3,286,956 | Cu3Ni2 | 5 | -23.807549 | -1.203535 |
4,046 | 3,286,956 | Cu3Ni2 | 5 | -23.808811 | -1.204798 |
4,047 | 3,289,220 | Cu3Ni13 | 16 | -87.117097 | -1.986124 |
4,048 | 3,289,220 | Cu3Ni13 | 16 | -86.870719 | -1.739746 |
4,049 | 3,289,220 | Cu3Ni13 | 16 | -86.582919 | -1.451946 |
4,050 | 3,293,193 | Cu7Ni5 | 12 | -57.359868 | -2.722413 |
4,051 | 3,293,193 | Cu7Ni5 | 12 | -57.160401 | -2.522946 |
4,052 | 3,293,193 | Cu7Ni5 | 12 | -56.925713 | -2.288257 |
4,053 | 3,293,193 | Cu7Ni5 | 12 | -56.69862 | -2.061165 |
4,054 | 3,289,097 | Cu7Ni2 | 9 | -39.79022 | -2.205572 |
4,055 | 3,289,097 | Cu7Ni2 | 9 | -39.791774 | -2.207126 |
4,056 | 3,297,142 | CuTi3 | 4 | -28.044104 | 0.776906 |
4,057 | 3,297,142 | CuTi3 | 4 | -28.032967 | 0.788043 |
4,058 | 3,290,114 | Cu4Ni3 | 7 | -32.988032 | -0.954591 |
4,059 | 3,290,114 | Cu4Ni3 | 7 | -32.989836 | -0.956395 |
4,060 | 3,286,690 | B2Fe3 | 5 | -39.944629 | -2.589786 |
4,061 | 3,286,690 | B2Fe3 | 5 | -39.891537 | -2.536694 |
4,062 | 3,286,690 | B2Fe3 | 5 | -39.832248 | -2.477405 |
4,063 | 3,286,690 | B2Fe3 | 5 | -39.782111 | -2.427269 |
4,064 | 3,286,690 | B2Fe3 | 5 | -39.700395 | -2.345552 |
4,065 | 3,295,499 | Cd4Pm2 | 6 | -15.22252 | -2.433262 |
4,066 | 3,295,499 | Cd4Pm2 | 6 | -15.207012 | -2.417754 |
4,067 | 3,287,476 | Bi8O12 | 20 | -114.415634 | 8.40894 |
4,068 | 3,287,476 | Bi8O12 | 20 | -114.166675 | 8.657899 |
4,069 | 3,287,476 | Bi8O12 | 20 | -114.161039 | 8.663534 |
4,070 | 3,288,204 | K10O4 | 14 | -41.980042 | 2.847543 |
4,071 | 3,288,204 | K10O4 | 14 | -41.852554 | 2.975031 |
4,072 | 3,290,974 | Bi6Na10 | 16 | -39.959228 | 0.393118 |
4,073 | 3,290,974 | Bi6Na10 | 16 | -39.879663 | 0.472683 |
4,074 | 3,287,434 | Bi6I4 | 10 | -30.216648 | 2.904337 |
4,075 | 3,287,434 | Bi6I4 | 10 | -30.183952 | 2.937033 |
4,076 | 3,296,807 | Ac2Cu6 | 8 | -33.82234 | -2.436136 |
4,077 | 3,296,807 | Ac2Cu6 | 8 | -33.714798 | -2.328594 |
4,078 | 3,296,807 | Ac2Cu6 | 8 | -33.520359 | -2.134155 |
4,079 | 3,287,593 | Bi6Na4 | 10 | -29.995574 | 0.389864 |
4,080 | 3,287,593 | Bi6Na4 | 10 | -29.970781 | 0.414657 |
4,081 | 3,287,592 | Bi4Na6 | 10 | -25.990779 | -0.196649 |
4,082 | 3,287,592 | Bi4Na6 | 10 | -25.944295 | -0.150165 |
4,083 | 3,285,966 | Bi2Na13 | 15 | -24.807081 | 4.701496 |
4,084 | 3,285,966 | Bi2Na13 | 15 | -24.631829 | 4.876749 |
4,085 | 3,285,966 | Bi2Na13 | 15 | -24.417052 | 5.091526 |
4,086 | 3,288,533 | Bi4Na10 | 14 | -33.076581 | -0.637847 |
4,087 | 3,288,533 | Bi4Na10 | 14 | -32.972584 | -0.533849 |
4,088 | 3,292,124 | Bi4Na5 | 9 | -24.659848 | -0.52687 |
4,089 | 3,292,124 | Bi4Na5 | 9 | -24.607348 | -0.47437 |
4,090 | 3,289,803 | Ba4O3 | 7 | -37.028101 | -3.673759 |
4,091 | 3,289,803 | Ba4O3 | 7 | -36.987924 | -3.633582 |
4,092 | 3,288,463 | Ca10Zn4 | 14 | -27.058113 | 5.0554 |
4,093 | 3,288,463 | Ca10Zn4 | 14 | -27.047957 | 5.065556 |
4,094 | 3,286,739 | Ca3Zn2 | 5 | -9.482869 | 1.189306 |
4,095 | 3,286,739 | Ca3Zn2 | 5 | -9.4784 | 1.193775 |
4,096 | 3,287,809 | As4O6 | 10 | -57.979089 | 8.162161 |
4,097 | 3,287,809 | As4O6 | 10 | -57.874434 | 8.266816 |
4,098 | 3,287,809 | As4O6 | 10 | -57.774291 | 8.366959 |
4,099 | 3,287,809 | As4O6 | 10 | -57.667295 | 8.473955 |
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