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 |
|---|---|---|---|---|---|
7,100 | 3,293,180 | Cd7Mg5 | 12 | -14.711938 | -0.357207 |
7,101 | 3,293,180 | Cd7Mg5 | 12 | -14.641969 | -0.287237 |
7,102 | 3,289,210 | Cd13Mg3 | 16 | -17.344789 | -1.60831 |
7,103 | 3,289,210 | Cd13Mg3 | 16 | -17.155867 | -1.419388 |
7,104 | 3,289,210 | Cd13Mg3 | 16 | -16.972493 | -1.236014 |
7,105 | 3,289,210 | Cd13Mg3 | 16 | -16.804936 | -1.068457 |
7,106 | 3,289,210 | Cd13Mg3 | 16 | -16.643514 | -0.907034 |
7,107 | 3,289,210 | Cd13Mg3 | 16 | -16.547371 | -0.810892 |
7,108 | 3,298,387 | CdTi4 | 5 | -32.359741 | 1.884233 |
7,109 | 3,298,387 | CdTi4 | 5 | -32.358649 | 1.885324 |
7,110 | 3,299,339 | CdTi5 | 6 | -40.377788 | 2.224803 |
7,111 | 3,299,339 | CdTi5 | 6 | -40.376507 | 2.226084 |
7,112 | 3,293,827 | Cd2Ti2 | 4 | -17.623926 | 0.712318 |
7,113 | 3,293,827 | Cd2Ti2 | 4 | -17.619177 | 0.717067 |
7,114 | 3,292,617 | Ce5Sb4 | 9 | -52.536696 | -1.293078 |
7,115 | 3,292,617 | Ce5Sb4 | 9 | -52.437287 | -1.193668 |
7,116 | 3,293,818 | Ce2Sb2 | 4 | -23.044835 | -0.794836 |
7,117 | 3,293,818 | Ce2Sb2 | 4 | -23.041413 | -0.791414 |
7,118 | 3,293,300 | In5Mg7 | 12 | -25.489611 | 0.379079 |
7,119 | 3,293,300 | In5Mg7 | 12 | -25.469194 | 0.399496 |
7,120 | 3,287,007 | In12Mg8 | 20 | -45.733123 | 1.060501 |
7,121 | 3,287,007 | In12Mg8 | 20 | -45.71417 | 1.079454 |
7,122 | 3,288,209 | Br10Ce4 | 14 | -64.571302 | -9.085225 |
7,123 | 3,288,209 | Br10Ce4 | 14 | -64.509439 | -9.023363 |
7,124 | 3,295,244 | Br2Ce | 3 | -14.12434 | -1.678401 |
7,125 | 3,295,244 | Br2Ce | 3 | -14.100214 | -1.654274 |
7,126 | 3,297,513 | In2Mg8 | 10 | -17.506497 | 1.876706 |
7,127 | 3,297,513 | In2Mg8 | 10 | -17.468879 | 1.914324 |
7,128 | 3,287,663 | Ce2Sb3 | 5 | -27.953967 | -1.322589 |
7,129 | 3,287,663 | Ce2Sb3 | 5 | -27.94736 | -1.315983 |
7,130 | 3,293,301 | In7Mg5 | 12 | -27.524212 | 0.351282 |
7,131 | 3,293,301 | In7Mg5 | 12 | -27.517161 | 0.358333 |
7,132 | 3,289,858 | In3Mg4 | 7 | -15.177453 | -0.003768 |
7,133 | 3,289,858 | In3Mg4 | 7 | -15.166369 | 0.007316 |
7,134 | 3,289,578 | In8Mg6 | 14 | -31.399188 | 0.954988 |
7,135 | 3,289,578 | In8Mg6 | 14 | -31.399782 | 0.954394 |
7,136 | 3,291,439 | In14Mg6 | 20 | -47.831205 | 0.969224 |
7,137 | 3,291,439 | In14Mg6 | 20 | -47.830188 | 0.970241 |
7,138 | 3,297,411 | In16Na4 | 20 | -46.746168 | 3.755112 |
7,139 | 3,297,411 | In16Na4 | 20 | -46.744425 | 3.756854 |
7,140 | 3,296,797 | La6Sb2 | 8 | -42.294942 | -2.634258 |
7,141 | 3,296,797 | La6Sb2 | 8 | -42.295089 | -2.634404 |
7,142 | 3,294,334 | Pb12Rb | 13 | -42.525439 | 1.474429 |
7,143 | 3,294,334 | Pb12Rb | 13 | -42.492234 | 1.507634 |
7,144 | 3,293,973 | Ni6Ta6 | 12 | -108.534541 | -4.068741 |
7,145 | 3,293,973 | Ni6Ta6 | 12 | -108.286412 | -3.820611 |
7,146 | 3,293,973 | Ni6Ta6 | 12 | -108.445383 | -3.979582 |
7,147 | 3,288,620 | La10Sb4 | 14 | -75.540741 | -6.518681 |
7,148 | 3,288,620 | La10Sb4 | 14 | -75.540844 | -6.518784 |
7,149 | 3,297,036 | La2Sb6 | 8 | -39.46987 | -2.882288 |
7,150 | 3,297,036 | La2Sb6 | 8 | -39.469787 | -2.882206 |
7,151 | 3,286,517 | Na17Sr2 | 19 | -25.164977 | 7.740195 |
7,152 | 3,286,517 | Na17Sr2 | 19 | -25.163167 | 7.742005 |
7,153 | 3,285,959 | In13Na2 | 15 | -36.980308 | 1.975543 |
7,154 | 3,285,959 | In13Na2 | 15 | -36.990826 | 1.965024 |
7,155 | 3,289,012 | In14Na4 | 18 | -43.994515 | 1.02468 |
7,156 | 3,289,012 | In14Na4 | 18 | -43.995837 | 1.023359 |
7,157 | 3,297,760 | In2Na8 | 10 | -16.31572 | 2.455575 |
7,158 | 3,297,760 | In2Na8 | 10 | -16.188033 | 2.583262 |
7,159 | 3,297,760 | In2Na8 | 10 | -16.116307 | 2.654988 |
7,160 | 3,289,274 | In13Na3 | 16 | -40.203221 | 0.413781 |
7,161 | 3,289,274 | In13Na3 | 16 | -40.208534 | 0.408468 |
7,162 | 3,289,538 | In3Na4 | 7 | -14.213406 | 0.654326 |
7,163 | 3,289,538 | In3Na4 | 7 | -14.212627 | 0.655104 |
7,164 | 3,295,279 | InNa2 | 3 | -5.596757 | 0.466588 |
7,165 | 3,295,279 | InNa2 | 3 | -5.566526 | 0.496819 |
7,166 | 3,295,279 | InNa2 | 3 | -5.620802 | 0.442542 |
7,167 | 3,295,279 | InNa2 | 3 | -5.598376 | 0.464969 |
7,168 | 3,296,054 | InNa3 | 4 | -6.851441 | 0.873055 |
7,169 | 3,296,054 | InNa3 | 4 | -6.796318 | 0.928178 |
7,170 | 3,292,509 | F5Pb4 | 9 | -39.151409 | 0.665121 |
7,171 | 3,292,509 | F5Pb4 | 9 | -38.966684 | 0.849846 |
7,172 | 3,292,509 | F5Pb4 | 9 | -38.873637 | 0.942893 |
7,173 | 3,292,509 | F5Pb4 | 9 | -38.782561 | 1.033969 |
7,174 | 3,292,509 | F5Pb4 | 9 | -38.63595 | 1.18058 |
7,175 | 3,292,509 | F5Pb4 | 9 | -38.483395 | 1.333135 |
7,176 | 3,292,509 | F5Pb4 | 9 | -38.273613 | 1.542917 |
7,177 | 3,291,009 | F10Pb6 | 16 | -73.40986 | -0.878813 |
7,178 | 3,291,009 | F10Pb6 | 16 | -73.221204 | -0.690157 |
7,179 | 3,291,009 | F10Pb6 | 16 | -72.71138 | -0.180333 |
7,180 | 3,287,924 | F6Pb4 | 10 | -45.012745 | -0.073715 |
7,181 | 3,287,924 | F6Pb4 | 10 | -44.911422 | 0.027609 |
7,182 | 3,287,924 | F6Pb4 | 10 | -44.643673 | 0.295358 |
7,183 | 3,287,565 | Pb2Ti3 | 5 | -30.705258 | 1.472606 |
7,184 | 3,287,565 | Pb2Ti3 | 5 | -30.686281 | 1.491583 |
7,185 | 3,299,171 | Co5Rh | 6 | -42.660597 | -1.286258 |
7,186 | 3,299,171 | Co5Rh | 6 | -42.807393 | -1.433055 |
7,187 | 3,299,171 | Co5Rh | 6 | -42.400096 | -1.025758 |
7,188 | 3,299,171 | Co5Rh | 6 | -41.471064 | -0.096726 |
7,189 | 3,299,171 | Co5Rh | 6 | -41.059214 | 0.315124 |
7,190 | 3,299,171 | Co5Rh | 6 | -28.566394 | 12.807945 |
7,191 | 3,299,338 | AcAu5 | 6 | -23.45807 | -2.56483 |
7,192 | 3,299,338 | AcAu5 | 6 | -23.458262 | -2.565023 |
7,193 | 3,289,822 | Pb3Se4 | 7 | -27.494249 | 2.411004 |
7,194 | 3,289,822 | Pb3Se4 | 7 | -27.490269 | 2.414984 |
7,195 | 3,297,822 | PtSr4 | 5 | -14.914713 | 1.019239 |
7,196 | 3,297,822 | PtSr4 | 5 | -14.909692 | 1.024261 |
7,197 | 3,294,012 | GeS | 2 | -8.681466 | 1.836049 |
7,198 | 3,294,012 | GeS | 2 | -8.657992 | 1.859522 |
7,199 | 3,294,012 | GeS | 2 | -8.662159 | 1.855355 |
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