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 |
|---|---|---|---|---|---|
1,000 | 3,289,978 | Ir3V4 | 7 | -65.967782 | -3.745014 |
1,001 | 3,289,978 | Ir3V4 | 7 | -65.771888 | -3.54912 |
1,002 | 3,289,978 | Ir3V4 | 7 | -65.922808 | -3.700041 |
1,003 | 3,295,747 | Ir4V2 | 6 | -55.963296 | -2.438495 |
1,004 | 3,295,747 | Ir4V2 | 6 | -55.883909 | -2.359108 |
1,005 | 3,295,747 | Ir4V2 | 6 | -55.949715 | -2.424913 |
1,006 | 3,298,726 | V5W | 6 | -58.701561 | -2.883335 |
1,007 | 3,298,726 | V5W | 6 | -59.051532 | -3.233306 |
1,008 | 3,298,726 | V5W | 6 | -58.988674 | -3.170447 |
1,009 | 3,298,726 | V5W | 6 | -58.917202 | -3.098976 |
1,010 | 3,298,726 | V5W | 6 | -58.780056 | -2.96183 |
1,011 | 3,298,726 | V5W | 6 | -58.719652 | -2.901426 |
1,012 | 3,298,726 | V5W | 6 | -58.594776 | -2.77655 |
1,013 | 3,298,726 | V5W | 6 | -58.522138 | -2.703912 |
1,014 | 3,298,726 | V5W | 6 | -58.437399 | -2.619173 |
1,015 | 3,298,726 | V5W | 6 | -58.304463 | -2.486237 |
1,016 | 3,298,726 | V5W | 6 | -58.154375 | -2.336149 |
1,017 | 3,298,726 | V5W | 6 | -58.272165 | -2.453939 |
1,018 | 3,298,726 | V5W | 6 | -58.199255 | -2.381029 |
1,019 | 3,298,726 | V5W | 6 | -58.07618 | -2.257954 |
1,020 | 3,298,726 | V5W | 6 | -57.874202 | -2.055976 |
1,021 | 3,298,726 | V5W | 6 | -57.331083 | -1.512857 |
1,022 | 3,298,726 | V5W | 6 | -56.428012 | -0.609786 |
1,023 | 3,298,726 | V5W | 6 | -57.180569 | -1.362343 |
1,024 | 3,298,726 | V5W | 6 | -43.317744 | 12.500482 |
1,025 | 3,298,726 | V5W | 6 | -41.372175 | 14.446051 |
1,026 | 3,298,726 | V5W | 6 | -31.725701 | 24.092525 |
1,027 | 3,286,250 | Si2V13 | 15 | -126.195816 | 0.606844 |
1,028 | 3,286,250 | Si2V13 | 15 | -125.690027 | 1.112633 |
1,029 | 3,286,250 | Si2V13 | 15 | -125.72919 | 1.07347 |
1,030 | 3,287,012 | Co4Fe6 | 10 | -78.088255 | -4.41556 |
1,031 | 3,287,012 | Co4Fe6 | 10 | -78.089665 | -4.41697 |
1,032 | 3,295,813 | Co2Fe | 3 | -20.995883 | 0.257153 |
1,033 | 3,295,813 | Co2Fe | 3 | -21.073585 | 0.17945 |
1,034 | 3,295,813 | Co2Fe | 3 | -20.890337 | 0.362698 |
1,035 | 3,295,813 | Co2Fe | 3 | -20.979676 | 0.273359 |
1,036 | 3,295,813 | Co2Fe | 3 | -17.063601 | 4.189435 |
1,037 | 3,295,813 | Co2Fe | 3 | -16.105964 | 5.147072 |
1,038 | 3,295,813 | Co2Fe | 3 | -12.480984 | 8.772051 |
1,039 | 3,290,700 | Ag3Nd5 | 8 | -33.824817 | -3.19738 |
1,040 | 3,290,700 | Ag3Nd5 | 8 | -33.815984 | -3.188546 |
1,041 | 3,295,922 | Fe2Sn4 | 6 | -32.844982 | -0.920672 |
1,042 | 3,295,922 | Fe2Sn4 | 6 | -32.728735 | -0.804425 |
1,043 | 3,288,595 | Pb4Pd10 | 14 | -70.203395 | -0.591803 |
1,044 | 3,288,595 | Pb4Pd10 | 14 | -70.184868 | -0.573276 |
1,045 | 3,291,605 | Pd8Pt3 | 11 | -54.442254 | 9.692057 |
1,046 | 3,291,605 | Pd8Pt3 | 11 | -54.427165 | 9.707146 |
1,047 | 3,285,633 | Br13Pu2 | 15 | -62.12838 | 3.996485 |
1,048 | 3,285,633 | Br13Pu2 | 15 | -61.975053 | 4.149812 |
1,049 | 3,285,633 | Br13Pu2 | 15 | -61.874027 | 4.250839 |
1,050 | 3,299,484 | Ni6U | 7 | -37.988874 | 8.051941 |
1,051 | 3,299,484 | Ni6U | 7 | -37.808801 | 8.232014 |
1,052 | 3,299,484 | Ni6U | 7 | -37.426455 | 8.61436 |
1,053 | 3,285,444 | Pd13Pt2 | 15 | -79.671536 | 5.563806 |
1,054 | 3,285,444 | Pd13Pt2 | 15 | -79.539884 | 5.695458 |
1,055 | 3,285,783 | Pd13Se2 | 15 | -75.557017 | 6.098936 |
1,056 | 3,285,783 | Pd13Se2 | 15 | -75.494775 | 6.161179 |
1,057 | 3,285,443 | Pd2Pt13 | 15 | -86.046322 | 10.870976 |
1,058 | 3,285,443 | Pd2Pt13 | 15 | -86.049425 | 10.867873 |
1,059 | 3,297,187 | Pd4Pt | 5 | -26.851423 | 1.914356 |
1,060 | 3,297,187 | Pd4Pt | 5 | -26.851532 | 1.914247 |
1,061 | 3,294,461 | Pd2Pt | 3 | -16.502908 | 1.181358 |
1,062 | 3,294,461 | Pd2Pt | 3 | -16.500089 | 1.184177 |
1,063 | 3,296,945 | Pd6W2 | 8 | -55.881111 | 0.683216 |
1,064 | 3,296,945 | Pd6W2 | 8 | -55.800496 | 0.76383 |
1,065 | 3,296,945 | Pd6W2 | 8 | -55.851131 | 0.713195 |
1,066 | 3,294,846 | Pb2Pd4 | 6 | -29.288293 | -0.023254 |
1,067 | 3,294,846 | Pb2Pd4 | 6 | -29.218587 | 0.046453 |
1,068 | 3,294,846 | Pb2Pd4 | 6 | -29.157254 | 0.107786 |
1,069 | 3,294,846 | Pb2Pd4 | 6 | -29.095374 | 0.169666 |
1,070 | 3,294,846 | Pb2Pd4 | 6 | -29.030242 | 0.234797 |
1,071 | 3,294,846 | Pb2Pd4 | 6 | -28.933121 | 0.331919 |
1,072 | 3,294,846 | Pb2Pd4 | 6 | -28.999547 | 0.265493 |
1,073 | 3,294,846 | Pb2Pd4 | 6 | -28.935361 | 0.329678 |
1,074 | 3,294,846 | Pb2Pd4 | 6 | -28.92575 | 0.33929 |
1,075 | 3,294,966 | Pb4Pd2 | 6 | -25.83302 | -0.547482 |
1,076 | 3,294,966 | Pb4Pd2 | 6 | -25.835076 | -0.549537 |
1,077 | 3,289,566 | Pb4Pd3 | 7 | -31.986794 | -1.160499 |
1,078 | 3,289,566 | Pb4Pd3 | 7 | -31.986206 | -1.15991 |
1,079 | 3,293,253 | Au5Pd7 | 12 | -52.912963 | 2.307947 |
1,080 | 3,293,253 | Au5Pd7 | 12 | -52.903769 | 2.317141 |
1,081 | 3,292,616 | Pb4Pd5 | 9 | -42.520721 | -0.612912 |
1,082 | 3,292,616 | Pb4Pd5 | 9 | -42.507502 | -0.599693 |
1,083 | 3,291,761 | Pd8W3 | 11 | -72.990237 | 6.315496 |
1,084 | 3,291,761 | Pd8W3 | 11 | -72.967225 | 6.338509 |
1,085 | 3,291,216 | Au3Pd7 | 10 | -46.602697 | 2.043967 |
1,086 | 3,291,216 | Au3Pd7 | 10 | -46.603194 | 2.04347 |
1,087 | 3,298,576 | PdPt5 | 6 | -35.555941 | 2.998579 |
1,088 | 3,298,576 | PdPt5 | 6 | -35.556183 | 2.998337 |
1,089 | 3,285,917 | Au2Pd13 | 15 | -74.221607 | 4.382475 |
1,090 | 3,285,917 | Au2Pd13 | 15 | -74.131961 | 4.472121 |
1,091 | 3,294,526 | Au2Pd4 | 6 | -27.552121 | 1.185151 |
1,092 | 3,294,526 | Au2Pd4 | 6 | -27.543352 | 1.19392 |
1,093 | 3,292,730 | Pd5Pt6 | 11 | -61.261756 | 6.058544 |
1,094 | 3,292,730 | Pd5Pt6 | 11 | -61.25499 | 6.06531 |
1,095 | 3,289,079 | Pd7Pt2 | 9 | -48.031267 | 3.959535 |
1,096 | 3,289,079 | Pd7Pt2 | 9 | -48.0313 | 3.959502 |
1,097 | 3,289,529 | Au3Pd4 | 7 | -30.466094 | 1.558301 |
1,098 | 3,289,529 | Au3Pd4 | 7 | -30.460313 | 1.564082 |
1,099 | 3,299,654 | PdPt7 | 8 | -47.572944 | 4.187081 |
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