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 |
|---|---|---|---|---|---|
1,100 | 3,299,654 | PdPt7 | 8 | -47.575271 | 4.184754 |
1,101 | 3,297,062 | I6Pd2 | 8 | -19.982 | 5.169743 |
1,102 | 3,297,062 | I6Pd2 | 8 | -19.953459 | 5.198283 |
1,103 | 3,292,289 | Pd4Pt5 | 9 | -51.004693 | 4.172097 |
1,104 | 3,292,289 | Pd4Pt5 | 9 | -51.001663 | 4.175127 |
1,105 | 3,299,759 | AuPd7 | 8 | -39.762667 | 2.309752 |
1,106 | 3,299,759 | AuPd7 | 8 | -39.744749 | 2.32767 |
1,107 | 3,288,479 | Au10Pd4 | 14 | -54.386488 | 0.647765 |
1,108 | 3,288,479 | Au10Pd4 | 14 | -54.387518 | 0.646735 |
1,109 | 3,291,720 | Au8Pd3 | 11 | -38.158614 | 4.760638 |
1,110 | 3,291,720 | Au8Pd3 | 11 | -38.160081 | 4.75917 |
1,111 | 3,299,247 | Pb10Pd2 | 12 | -48.20147 | -1.609893 |
1,112 | 3,299,247 | Pb10Pd2 | 12 | -48.210846 | -1.619268 |
1,113 | 3,286,033 | Pb2Pd13 | 15 | -71.542317 | 7.589532 |
1,114 | 3,286,033 | Pb2Pd13 | 15 | -71.503687 | 7.628162 |
1,115 | 3,296,237 | Pb6Pd2 | 8 | -33.764201 | -1.376649 |
1,116 | 3,296,237 | Pb6Pd2 | 8 | -33.767357 | -1.379805 |
1,117 | 3,296,423 | F6Pd2 | 8 | -29.756987 | 12.059532 |
1,118 | 3,296,423 | F6Pd2 | 8 | -29.674504 | 12.142015 |
1,119 | 3,296,423 | F6Pd2 | 8 | -29.486965 | 12.329554 |
1,120 | 3,296,423 | F6Pd2 | 8 | -29.399231 | 12.417288 |
1,121 | 3,296,423 | F6Pd2 | 8 | -29.29577 | 12.520748 |
1,122 | 3,296,423 | F6Pd2 | 8 | -29.196811 | 12.619708 |
1,123 | 3,296,423 | F6Pd2 | 8 | -29.03649 | 12.780028 |
1,124 | 3,297,376 | AuPd4 | 5 | -24.156228 | 1.293922 |
1,125 | 3,297,376 | AuPd4 | 5 | -24.146819 | 1.30333 |
1,126 | 3,295,232 | Sb4Tc2 | 6 | -36.550444 | 0.503817 |
1,127 | 3,295,232 | Sb4Tc2 | 6 | -36.629181 | 0.42508 |
1,128 | 3,295,232 | Sb4Tc2 | 6 | -36.568254 | 0.486007 |
1,129 | 3,295,232 | Sb4Tc2 | 6 | -36.495797 | 0.558464 |
1,130 | 3,295,232 | Sb4Tc2 | 6 | -36.417977 | 0.636284 |
1,131 | 3,295,232 | Sb4Tc2 | 6 | -36.253944 | 0.800317 |
1,132 | 3,295,232 | Sb4Tc2 | 6 | -36.319884 | 0.734377 |
1,133 | 3,295,232 | Sb4Tc2 | 6 | -36.048207 | 1.006055 |
1,134 | 3,295,232 | Sb4Tc2 | 6 | -35.461795 | 1.592466 |
1,135 | 3,295,232 | Sb4Tc2 | 6 | -34.956596 | 2.097665 |
1,136 | 3,295,232 | Sb4Tc2 | 6 | -26.245382 | 10.808879 |
1,137 | 3,295,232 | Sb4Tc2 | 6 | -24.572412 | 12.48185 |
1,138 | 3,295,232 | Sb4Tc2 | 6 | -22.945475 | 14.108786 |
1,139 | 3,295,232 | Sb4Tc2 | 6 | -17.536332 | 19.51793 |
1,140 | 3,294,231 | As4Tc4 | 8 | -61.679995 | -2.066318 |
1,141 | 3,294,231 | As4Tc4 | 8 | -61.67712 | -2.063442 |
1,142 | 3,286,113 | Os2Tc13 | 15 | -153.885229 | -6.030804 |
1,143 | 3,286,113 | Os2Tc13 | 15 | -153.711961 | -5.857537 |
1,144 | 3,286,113 | Os2Tc13 | 15 | -153.750646 | -5.896221 |
1,145 | 3,288,327 | Sn10Tc4 | 14 | -80.486133 | -0.576145 |
1,146 | 3,288,327 | Sn10Tc4 | 14 | -80.485841 | -0.575852 |
1,147 | 3,295,325 | As4Tc2 | 6 | -39.4731 | 0.611832 |
1,148 | 3,295,325 | As4Tc2 | 6 | -39.362199 | 0.722732 |
1,149 | 3,295,325 | As4Tc2 | 6 | -39.161109 | 0.923822 |
1,150 | 3,295,325 | As4Tc2 | 6 | -39.069161 | 1.015771 |
1,151 | 3,295,325 | As4Tc2 | 6 | -38.217191 | 1.86774 |
1,152 | 3,295,325 | As4Tc2 | 6 | -37.91704 | 2.167892 |
1,153 | 3,295,325 | As4Tc2 | 6 | -37.282762 | 2.80217 |
1,154 | 3,289,651 | Ge8Tc6 | 14 | -94.755578 | 4.289563 |
1,155 | 3,289,651 | Ge8Tc6 | 14 | -94.748512 | 4.296629 |
1,156 | 3,291,096 | Nb14Ta6 | 20 | -206.939389 | 3.989353 |
1,157 | 3,291,096 | Nb14Ta6 | 20 | -206.930246 | 3.998496 |
1,158 | 3,294,013 | RuTc | 2 | -17.101647 | 1.818675 |
1,159 | 3,294,013 | RuTc | 2 | -17.101373 | 1.818949 |
1,160 | 3,286,582 | Co17Pu2 | 19 | -150.800417 | -7.318897 |
1,161 | 3,286,582 | Co17Pu2 | 19 | -149.694874 | -6.213354 |
1,162 | 3,286,582 | Co17Pu2 | 19 | -149.688177 | -6.206656 |
1,163 | 3,285,538 | Hg13Pu2 | 15 | -32.427777 | -2.28304 |
1,164 | 3,285,538 | Hg13Pu2 | 15 | -32.292452 | -2.147715 |
1,165 | 3,285,988 | Pu2Sc13 | 15 | -109.700535 | 4.436859 |
1,166 | 3,285,988 | Pu2Sc13 | 15 | -109.54432 | 4.593074 |
1,167 | 3,285,988 | Pu2Sc13 | 15 | -109.382514 | 4.75488 |
1,168 | 3,285,988 | Pu2Sc13 | 15 | -109.123844 | 5.013549 |
1,169 | 3,285,988 | Pu2Sc13 | 15 | -108.806573 | 5.330821 |
1,170 | 3,285,988 | Pu2Sc13 | 15 | -108.543064 | 5.59433 |
1,171 | 3,285,988 | Pu2Sc13 | 15 | -108.320651 | 5.816743 |
1,172 | 3,285,988 | Pu2Sc13 | 15 | -108.028866 | 6.108528 |
1,173 | 3,285,988 | Pu2Sc13 | 15 | -107.7896 | 6.347794 |
1,174 | 3,285,988 | Pu2Sc13 | 15 | -107.614989 | 6.522405 |
1,175 | 3,285,988 | Pu2Sc13 | 15 | -107.280663 | 6.856731 |
1,176 | 3,285,988 | Pu2Sc13 | 15 | -107.10273 | 7.034664 |
1,177 | 3,285,988 | Pu2Sc13 | 15 | -106.912856 | 7.224537 |
1,178 | 3,285,988 | Pu2Sc13 | 15 | -106.622272 | 7.515122 |
1,179 | 3,285,988 | Pu2Sc13 | 15 | -106.385024 | 7.75237 |
1,180 | 3,285,988 | Pu2Sc13 | 15 | -106.23079 | 7.906603 |
1,181 | 3,285,988 | Pu2Sc13 | 15 | -106.026025 | 8.111369 |
1,182 | 3,285,988 | Pu2Sc13 | 15 | -105.78457 | 8.352823 |
1,183 | 3,285,988 | Pu2Sc13 | 15 | -104.939532 | 9.197862 |
1,184 | 3,287,537 | Pu4Tl6 | 10 | -66.833732 | 4.036111 |
1,185 | 3,287,537 | Pu4Tl6 | 10 | -66.841858 | 4.027985 |
1,186 | 3,287,289 | Mn8Pu12 | 20 | -240.235668 | 2.737183 |
1,187 | 3,287,289 | Mn8Pu12 | 20 | -239.673651 | 3.2992 |
1,188 | 3,287,289 | Mn8Pu12 | 20 | -239.461272 | 3.51158 |
1,189 | 3,287,289 | Mn8Pu12 | 20 | -239.127434 | 3.845418 |
1,190 | 3,287,289 | Mn8Pu12 | 20 | -238.806012 | 4.166839 |
1,191 | 3,287,289 | Mn8Pu12 | 20 | -238.015144 | 4.957707 |
1,192 | 3,287,289 | Mn8Pu12 | 20 | -237.141184 | 5.831667 |
1,193 | 3,287,289 | Mn8Pu12 | 20 | -236.787239 | 6.185612 |
1,194 | 3,287,289 | Mn8Pu12 | 20 | -236.450349 | 6.522502 |
1,195 | 3,287,289 | Mn8Pu12 | 20 | -236.187182 | 6.78567 |
1,196 | 3,287,289 | Mn8Pu12 | 20 | -235.356002 | 7.61685 |
1,197 | 3,287,289 | Mn8Pu12 | 20 | -234.674268 | 8.298583 |
1,198 | 3,294,422 | Ni12Pu | 13 | -84.423163 | -1.682037 |
1,199 | 3,294,422 | Ni12Pu | 13 | -84.420982 | -1.679856 |
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