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 |
|---|---|---|---|---|---|
9,000 | 3,297,203 | La4Y | 5 | -26.060937 | 0.937029 |
9,001 | 3,297,203 | La4Y | 5 | -26.060783 | 0.937183 |
9,002 | 3,286,946 | La8Y12 | 20 | -115.941015 | 2.048395 |
9,003 | 3,286,946 | La8Y12 | 20 | -115.936984 | 2.052426 |
9,004 | 3,290,108 | La3Y4 | 7 | -39.793695 | 1.25266 |
9,005 | 3,290,108 | La3Y4 | 7 | -39.793897 | 1.252458 |
9,006 | 3,288,276 | La4Y10 | 14 | -84.000927 | 0.591168 |
9,007 | 3,288,276 | La4Y10 | 14 | -83.998007 | 0.594089 |
9,008 | 3,290,331 | La3Y5 | 8 | -46.874323 | 0.57138 |
9,009 | 3,290,331 | La3Y5 | 8 | -46.872977 | 0.572725 |
9,010 | 3,289,919 | La4Y3 | 7 | -38.886181 | 0.910481 |
9,011 | 3,289,919 | La4Y3 | 7 | -38.885404 | 0.911258 |
9,012 | 3,292,752 | La5Y6 | 11 | -62.04444 | 2.09992 |
9,013 | 3,292,752 | La5Y6 | 11 | -62.04337 | 2.100989 |
9,014 | 3,300,056 | LaY8 | 9 | -56.351372 | -0.006935 |
9,015 | 3,300,056 | LaY8 | 9 | -56.348557 | -0.00412 |
9,016 | 3,300,563 | TaV8 | 9 | -83.68301 | -1.30298 |
9,017 | 3,300,563 | TaV8 | 9 | -84.242022 | -1.861992 |
9,018 | 3,300,563 | TaV8 | 9 | -84.039806 | -1.659776 |
9,019 | 3,300,563 | TaV8 | 9 | -81.802936 | 0.577094 |
9,020 | 3,300,563 | TaV8 | 9 | -83.894846 | -1.514816 |
9,021 | 3,300,563 | TaV8 | 9 | -62.956221 | 19.423809 |
9,022 | 3,300,563 | TaV8 | 9 | -59.411154 | 22.968876 |
9,023 | 3,300,563 | TaV8 | 9 | -47.355501 | 35.024529 |
9,024 | 3,286,005 | Ta2V13 | 15 | -130.895156 | 7.369904 |
9,025 | 3,286,005 | Ta2V13 | 15 | -130.49554 | 7.769521 |
9,026 | 3,286,005 | Ta2V13 | 15 | -130.499697 | 7.765363 |
9,027 | 3,296,001 | Mn8Os4 | 12 | -118.29341 | -7.844178 |
9,028 | 3,296,001 | Mn8Os4 | 12 | -117.835361 | -7.386129 |
9,029 | 3,296,001 | Mn8Os4 | 12 | -118.173472 | -7.724241 |
9,030 | 3,295,320 | Au2Zr4 | 6 | -41.589781 | 0.30268 |
9,031 | 3,295,320 | Au2Zr4 | 6 | -41.509521 | 0.38294 |
9,032 | 3,295,320 | Au2Zr4 | 6 | -41.447275 | 0.445185 |
9,033 | 3,295,320 | Au2Zr4 | 6 | -41.310769 | 0.581692 |
9,034 | 3,295,320 | Au2Zr4 | 6 | -41.431691 | 0.46077 |
9,035 | 3,295,320 | Au2Zr4 | 6 | -41.371029 | 0.521432 |
9,036 | 3,295,320 | Au2Zr4 | 6 | -41.288707 | 0.603753 |
9,037 | 3,295,320 | Au2Zr4 | 6 | -41.222681 | 0.66978 |
9,038 | 3,295,320 | Au2Zr4 | 6 | -41.078844 | 0.813617 |
9,039 | 3,295,320 | Au2Zr4 | 6 | -41.215244 | 0.677216 |
9,040 | 3,295,320 | Au2Zr4 | 6 | -41.13239 | 0.760071 |
9,041 | 3,295,320 | Au2Zr4 | 6 | -41.045725 | 0.846736 |
9,042 | 3,295,320 | Au2Zr4 | 6 | -40.905913 | 0.986547 |
9,043 | 3,295,320 | Au2Zr4 | 6 | -40.699618 | 1.192843 |
9,044 | 3,295,320 | Au2Zr4 | 6 | -40.625932 | 1.266528 |
9,045 | 3,295,320 | Au2Zr4 | 6 | -40.527615 | 1.364845 |
9,046 | 3,295,320 | Au2Zr4 | 6 | -40.400604 | 1.491857 |
9,047 | 3,295,320 | Au2Zr4 | 6 | -40.298082 | 1.594379 |
9,048 | 3,295,320 | Au2Zr4 | 6 | -40.182654 | 1.709806 |
9,049 | 3,295,320 | Au2Zr4 | 6 | -40.099513 | 1.792947 |
9,050 | 3,295,320 | Au2Zr4 | 6 | -39.894568 | 1.997893 |
9,051 | 3,295,320 | Au2Zr4 | 6 | -40.046886 | 1.845575 |
9,052 | 3,295,320 | Au2Zr4 | 6 | -39.881624 | 2.010837 |
9,053 | 3,295,320 | Au2Zr4 | 6 | -39.817637 | 2.074824 |
9,054 | 3,295,320 | Au2Zr4 | 6 | -39.752138 | 2.140323 |
9,055 | 3,295,320 | Au2Zr4 | 6 | -39.692112 | 2.200349 |
9,056 | 3,295,320 | Au2Zr4 | 6 | -39.6319 | 2.260561 |
9,057 | 3,295,320 | Au2Zr4 | 6 | -39.556265 | 2.336196 |
9,058 | 3,295,320 | Au2Zr4 | 6 | -39.341792 | 2.550668 |
9,059 | 3,295,320 | Au2Zr4 | 6 | -39.20424 | 2.688221 |
9,060 | 3,295,320 | Au2Zr4 | 6 | -39.130492 | 2.761969 |
9,061 | 3,295,320 | Au2Zr4 | 6 | -38.94524 | 2.94722 |
9,062 | 3,295,320 | Au2Zr4 | 6 | -38.804516 | 3.087945 |
9,063 | 3,295,320 | Au2Zr4 | 6 | -38.717776 | 3.174685 |
9,064 | 3,295,320 | Au2Zr4 | 6 | -38.657304 | 3.235157 |
9,065 | 3,295,320 | Au2Zr4 | 6 | -38.375453 | 3.517008 |
9,066 | 3,295,320 | Au2Zr4 | 6 | -38.706128 | 3.186333 |
9,067 | 3,295,320 | Au2Zr4 | 6 | -38.640854 | 3.251607 |
9,068 | 3,295,320 | Au2Zr4 | 6 | -38.534519 | 3.357942 |
9,069 | 3,295,320 | Au2Zr4 | 6 | -38.617526 | 3.274935 |
9,070 | 3,295,320 | Au2Zr4 | 6 | -38.55113 | 3.341331 |
9,071 | 3,295,320 | Au2Zr4 | 6 | -38.489631 | 3.402829 |
9,072 | 3,295,320 | Au2Zr4 | 6 | -38.649744 | 3.242716 |
9,073 | 3,295,320 | Au2Zr4 | 6 | -38.514793 | 3.377667 |
9,074 | 3,295,320 | Au2Zr4 | 6 | -38.264724 | 3.627737 |
9,075 | 3,295,320 | Au2Zr4 | 6 | -38.147203 | 3.745257 |
9,076 | 3,295,320 | Au2Zr4 | 6 | -37.975451 | 3.91701 |
9,077 | 3,295,320 | Au2Zr4 | 6 | -27.164976 | 14.727484 |
9,078 | 3,295,320 | Au2Zr4 | 6 | -19.424704 | 22.467757 |
9,079 | 3,296,041 | Cs6Rb2 | 8 | -6.763015 | 4.357437 |
9,080 | 3,296,041 | Cs6Rb2 | 8 | -6.764665 | 4.355787 |
9,081 | 3,296,215 | Ta2Te6 | 8 | -44.784212 | 2.206121 |
9,082 | 3,296,215 | Ta2Te6 | 8 | -44.782992 | 2.207342 |
9,083 | 3,296,813 | Ga6Na2 | 8 | -21.844757 | 1.269697 |
9,084 | 3,296,813 | Ga6Na2 | 8 | -21.838887 | 1.275566 |
9,085 | 3,286,295 | Ga13Na2 | 15 | -40.390546 | 5.81475 |
9,086 | 3,286,295 | Ga13Na2 | 15 | -40.371003 | 5.834292 |
9,087 | 3,287,913 | Ga4Na6 | 10 | -20.118847 | 3.042827 |
9,088 | 3,287,913 | Ga4Na6 | 10 | -20.104847 | 3.056828 |
9,089 | 3,294,139 | Ga2Na2 | 4 | -8.88249 | 1.037196 |
9,090 | 3,294,139 | Ga2Na2 | 4 | -8.878465 | 1.041221 |
9,091 | 3,300,528 | Ga8Na | 9 | -25.591414 | 2.459271 |
9,092 | 3,300,528 | Ga8Na | 9 | -25.78041 | 2.270276 |
9,093 | 3,300,528 | Ga8Na | 9 | -25.591906 | 2.458779 |
9,094 | 3,300,528 | Ga8Na | 9 | -25.387612 | 2.663074 |
9,095 | 3,300,528 | Ga8Na | 9 | -25.108734 | 2.941952 |
9,096 | 3,300,528 | Ga8Na | 9 | -24.739667 | 3.311019 |
9,097 | 3,300,528 | Ga8Na | 9 | -23.188226 | 4.86246 |
9,098 | 3,300,528 | Ga8Na | 9 | -23.539513 | 4.511173 |
9,099 | 3,300,528 | Ga8Na | 9 | -18.631691 | 9.418994 |
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