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 |
|---|---|---|---|---|---|
5,100 | 3,298,953 | Pd10Pu2 | 12 | -84.805459 | -0.338098 |
5,101 | 3,298,953 | Pd10Pu2 | 12 | -84.784799 | -0.317439 |
5,102 | 3,286,297 | Ga13Mg2 | 15 | -41.377016 | 4.981257 |
5,103 | 3,286,297 | Ga13Mg2 | 15 | -41.366951 | 4.991322 |
5,104 | 3,299,017 | Ga2Mg10 | 12 | -22.371264 | 1.602518 |
5,105 | 3,299,017 | Ga2Mg10 | 12 | -22.345737 | 1.628045 |
5,106 | 3,296,035 | Ga2Mg6 | 8 | -16.248967 | 0.774255 |
5,107 | 3,296,035 | Ga2Mg6 | 8 | -16.243661 | 0.779562 |
5,108 | 3,288,631 | Mo10P4 | 14 | -133.742448 | -11.411551 |
5,109 | 3,288,631 | Mo10P4 | 14 | -133.742142 | -11.411246 |
5,110 | 3,287,876 | Mo12P8 | 20 | -183.503699 | -17.141499 |
5,111 | 3,287,876 | Mo12P8 | 20 | -183.500199 | -17.137998 |
5,112 | 3,291,196 | Ga7Mg3 | 10 | -26.90342 | 1.400342 |
5,113 | 3,291,196 | Ga7Mg3 | 10 | -26.897871 | 1.405891 |
5,114 | 3,293,238 | Ga5Mg7 | 12 | -27.327336 | 1.329602 |
5,115 | 3,293,238 | Ga5Mg7 | 12 | -27.318221 | 1.338717 |
5,116 | 3,299,739 | Ga7Mg | 8 | -23.201432 | 1.62705 |
5,117 | 3,299,739 | Ga7Mg | 8 | -23.196959 | 1.631523 |
5,118 | 3,290,586 | Ga3Mg5 | 8 | -17.942316 | 0.641959 |
5,119 | 3,290,586 | Ga3Mg5 | 8 | -17.900139 | 0.684135 |
5,120 | 3,294,873 | S8Ti4 | 12 | -78.647294 | -1.531611 |
5,121 | 3,294,873 | S8Ti4 | 12 | -78.642283 | -1.526601 |
5,122 | 3,288,181 | S4Ti10 | 14 | -107.633998 | -2.20722 |
5,123 | 3,288,181 | S4Ti10 | 14 | -107.633864 | -2.207086 |
5,124 | 3,297,074 | S6Ti2 | 8 | -46.104034 | 3.37411 |
5,125 | 3,297,074 | S6Ti2 | 8 | -46.101549 | 3.376595 |
5,126 | 3,287,039 | S8Ti12 | 20 | -147.355146 | -3.370527 |
5,127 | 3,287,039 | S8Ti12 | 20 | -147.350218 | -3.365599 |
5,128 | 3,289,072 | Al14Tb4 | 18 | -76.407723 | -0.374446 |
5,129 | 3,289,072 | Al14Tb4 | 18 | -76.407723 | -0.374446 |
5,130 | 3,298,104 | AlTb4 | 5 | -22.976283 | -0.72869 |
5,131 | 3,298,104 | AlTb4 | 5 | -22.976252 | -0.728659 |
5,132 | 3,296,895 | Na3Zn9 | 12 | -15.834922 | 0.827393 |
5,133 | 3,288,368 | Ag10S4 | 14 | -44.147372 | 0.932943 |
5,134 | 3,288,368 | Ag10S4 | 14 | -44.153524 | 0.926792 |
5,135 | 3,286,775 | Sc6Zr4 | 10 | -71.980171 | 2.604629 |
5,136 | 3,286,775 | Sc6Zr4 | 10 | -71.964969 | 2.619831 |
5,137 | 3,292,484 | Sc5Zr4 | 9 | -65.670539 | 2.36983 |
5,138 | 3,292,484 | Sc5Zr4 | 9 | -65.658423 | 2.381946 |
5,139 | 3,287,500 | N2Pr3 | 5 | -36.179782 | -3.761533 |
5,140 | 3,287,500 | N2Pr3 | 5 | -36.170866 | -3.752617 |
5,141 | 3,298,150 | Al2Pr8 | 10 | -45.132338 | 0.878585 |
5,142 | 3,298,150 | Al2Pr8 | 10 | -45.132153 | 0.878769 |
5,143 | 3,287,515 | Al8Pr12 | 20 | -92.668018 | -2.964833 |
5,144 | 3,287,515 | Al8Pr12 | 20 | -92.667872 | -2.964687 |
5,145 | 3,299,210 | AlPr5 | 6 | -27.720246 | 0.00224 |
5,146 | 3,299,210 | AlPr5 | 6 | -27.720172 | 0.002314 |
5,147 | 3,287,845 | O12Pr8 | 20 | -161.715264 | -32.808932 |
5,148 | 3,287,845 | O12Pr8 | 20 | -161.595464 | -32.689133 |
5,149 | 3,294,214 | O2Pr2 | 4 | -29.26616 | -4.637087 |
5,150 | 3,294,214 | O2Pr2 | 4 | -29.250101 | -4.621029 |
5,151 | 3,288,147 | P4Zn6 | 10 | -29.84668 | 2.395634 |
5,152 | 3,288,147 | P4Zn6 | 10 | -29.836879 | 2.405435 |
5,153 | 3,298,215 | Cl8Th2 | 10 | -49.951967 | -7.981665 |
5,154 | 3,298,215 | Cl8Th2 | 10 | -49.932152 | -7.96185 |
5,155 | 3,294,443 | Ca12Sr | 13 | -24.787603 | 9.852687 |
5,156 | 3,294,443 | Ca12Sr | 13 | -24.782069 | 9.858221 |
5,157 | 3,288,713 | Ca10Sr4 | 14 | -26.533551 | 9.720556 |
5,158 | 3,288,713 | Ca10Sr4 | 14 | -26.527423 | 9.726685 |
5,159 | 3,291,098 | Ca7Sr3 | 10 | -18.952794 | 6.891642 |
5,160 | 3,291,098 | Ca7Sr3 | 10 | -18.948421 | 6.896015 |
5,161 | 3,290,430 | Ca3Sr5 | 8 | -14.320228 | 5.420644 |
5,162 | 3,290,430 | Ca3Sr5 | 8 | -14.316002 | 5.42487 |
5,163 | 3,294,972 | I4Sr2 | 6 | -19.798188 | -5.752435 |
5,164 | 3,294,972 | I4Sr2 | 6 | -19.796484 | -5.750732 |
5,165 | 3,300,313 | Ca8Sr | 9 | -17.667801 | 6.203326 |
5,166 | 3,300,313 | Ca8Sr | 9 | -17.663896 | 6.20723 |
5,167 | 3,299,410 | Ca2Sr12 | 14 | -21.117373 | 12.260808 |
5,168 | 3,299,410 | Ca2Sr12 | 14 | -21.117253 | 12.260928 |
5,169 | 3,293,010 | Ca6Sr5 | 11 | -19.422499 | 8.395246 |
5,170 | 3,293,010 | Ca6Sr5 | 11 | -19.422411 | 8.395333 |
5,171 | 3,291,826 | Ca3Sr8 | 11 | -15.915029 | 10.824243 |
5,172 | 3,291,826 | Ca3Sr8 | 11 | -15.905997 | 10.833275 |
5,173 | 3,293,328 | Ca7Sr5 | 12 | -21.15361 | 9.356425 |
5,174 | 3,293,328 | Ca7Sr5 | 12 | -21.153481 | 9.356554 |
5,175 | 3,300,314 | CaSr8 | 9 | -15.423697 | 5.930993 |
5,176 | 3,300,314 | CaSr8 | 9 | -15.069185 | 6.285506 |
5,177 | 3,300,314 | CaSr8 | 9 | -14.071642 | 7.283048 |
5,178 | 3,288,714 | Ca4Sr10 | 14 | -24.613991 | 9.483171 |
5,179 | 3,288,714 | Ca4Sr10 | 14 | -24.607004 | 9.490159 |
5,180 | 3,291,288 | Ca3Sr7 | 10 | -17.681837 | 6.724635 |
5,181 | 3,291,288 | Ca3Sr7 | 10 | -17.677295 | 6.729177 |
5,182 | 3,293,531 | Ca2Sr2 | 4 | -7.245319 | 2.804863 |
5,183 | 3,293,531 | Ca2Sr2 | 4 | -7.298839 | 2.751342 |
5,184 | 3,293,531 | Ca2Sr2 | 4 | -7.254998 | 2.795183 |
5,185 | 3,293,531 | Ca2Sr2 | 4 | -7.202303 | 2.847879 |
5,186 | 3,293,531 | Ca2Sr2 | 4 | -7.148976 | 2.901205 |
5,187 | 3,293,531 | Ca2Sr2 | 4 | -7.092871 | 2.95731 |
5,188 | 3,293,531 | Ca2Sr2 | 4 | -6.973195 | 3.076987 |
5,189 | 3,293,531 | Ca2Sr2 | 4 | -6.855874 | 3.194308 |
5,190 | 3,293,531 | Ca2Sr2 | 4 | -6.570042 | 3.480139 |
5,191 | 3,293,531 | Ca2Sr2 | 4 | -6.483816 | 3.566366 |
5,192 | 3,293,531 | Ca2Sr2 | 4 | -6.175433 | 3.874748 |
5,193 | 3,293,531 | Ca2Sr2 | 4 | -6.096425 | 3.953757 |
5,194 | 3,293,531 | Ca2Sr2 | 4 | -4.601907 | 5.448274 |
5,195 | 3,293,531 | Ca2Sr2 | 4 | -3.645463 | 6.404718 |
5,196 | 3,289,330 | Ca3Sr13 | 16 | -27.642474 | 10.760798 |
5,197 | 3,289,330 | Ca3Sr13 | 16 | -27.633838 | 10.769434 |
5,198 | 3,298,774 | Ca5Sr | 6 | -11.589723 | 4.204531 |
5,199 | 3,298,774 | Ca5Sr | 6 | -11.589663 | 4.204591 |
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