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 |
|---|---|---|---|---|---|
6,100 | 3,294,270 | Cd12K | 13 | -12.42644 | -1.26863 |
6,101 | 3,298,564 | Cd4K | 5 | -5.093696 | -0.411924 |
6,102 | 3,298,564 | Cd4K | 5 | -5.063517 | -0.381744 |
6,103 | 3,292,033 | Cd4K5 | 9 | -9.518862 | 0.937927 |
6,104 | 3,292,033 | Cd4K5 | 9 | -9.471742 | 0.985047 |
6,105 | 3,289,291 | Mg13Tl3 | 16 | -28.00342 | 0.961025 |
6,106 | 3,289,291 | Mg13Tl3 | 16 | -27.830691 | 1.133754 |
6,107 | 3,289,291 | Mg13Tl3 | 16 | -27.459582 | 1.504863 |
6,108 | 3,289,291 | Mg13Tl3 | 16 | -27.754216 | 1.210229 |
6,109 | 3,289,291 | Mg13Tl3 | 16 | -27.591876 | 1.372569 |
6,110 | 3,294,561 | Mg2Tl4 | 6 | -12.532943 | -0.557494 |
6,111 | 3,294,561 | Mg2Tl4 | 6 | -12.542265 | -0.566815 |
6,112 | 3,293,278 | Mg5Tl7 | 12 | -24.448022 | -0.884526 |
6,113 | 3,293,278 | Mg5Tl7 | 12 | -24.442104 | -0.878607 |
6,114 | 3,291,422 | Mg6Tl14 | 20 | -42.364838 | -2.188404 |
6,115 | 3,291,422 | Mg6Tl14 | 20 | -42.369505 | -2.193072 |
6,116 | 3,289,548 | Mg6Tl8 | 14 | -28.112464 | -0.686285 |
6,117 | 3,289,548 | Mg6Tl8 | 14 | -28.110245 | -0.684067 |
6,118 | 3,294,385 | BaTl12 | 13 | -31.176455 | -3.035493 |
6,119 | 3,294,385 | BaTl12 | 13 | -31.094905 | -2.953943 |
6,120 | 3,290,751 | Ba5Tl3 | 8 | -19.362325 | 0.215065 |
6,121 | 3,290,751 | Ba5Tl3 | 8 | -19.345273 | 0.232116 |
6,122 | 3,288,570 | Ba10Tl4 | 14 | -32.140652 | 2.764042 |
6,123 | 3,288,570 | Ba10Tl4 | 14 | -32.114584 | 2.79011 |
6,124 | 3,289,024 | Ba4Tl14 | 18 | -44.806866 | -4.494462 |
6,125 | 3,289,024 | Ba4Tl14 | 18 | -44.722027 | -4.409623 |
6,126 | 3,286,530 | Ba2Tl17 | 19 | -45.942709 | -4.536083 |
6,127 | 3,286,530 | Ba2Tl17 | 19 | -45.831623 | -4.424996 |
6,128 | 3,292,141 | Ba5Tl4 | 9 | -22.074954 | -0.372522 |
6,129 | 3,292,141 | Ba5Tl4 | 9 | -22.052272 | -0.349841 |
6,130 | 3,289,298 | Ba3Tl13 | 16 | -39.274597 | -3.727688 |
6,131 | 3,289,298 | Ba3Tl13 | 16 | -39.114343 | -3.567434 |
6,132 | 3,289,298 | Ba3Tl13 | 16 | -39.021926 | -3.475017 |
6,133 | 3,298,024 | Ba8Tl2 | 10 | -21.330224 | 4.04348 |
6,134 | 3,298,024 | Ba8Tl2 | 10 | -21.329813 | 4.043891 |
6,135 | 3,295,865 | Mo4Os8 | 12 | -133.093261 | -10.273173 |
6,136 | 3,295,865 | Mo4Os8 | 12 | -133.088033 | -10.267945 |
6,137 | 3,288,380 | Co4Te10 | 14 | -61.92518 | 4.225809 |
6,138 | 3,288,380 | Co4Te10 | 14 | -61.922155 | 4.228834 |
6,139 | 3,297,087 | Co2Te6 | 8 | -32.593039 | 4.405279 |
6,140 | 3,297,087 | Co2Te6 | 8 | -32.588549 | 4.409769 |
6,141 | 3,298,286 | Co2Te8 | 10 | -39.82742 | 5.016544 |
6,142 | 3,298,286 | Co2Te8 | 10 | -39.823491 | 5.020473 |
6,143 | 3,297,090 | Mg6Ni2 | 8 | -21.817552 | -0.023175 |
6,144 | 3,297,090 | Mg6Ni2 | 8 | -21.770333 | 0.024044 |
6,145 | 3,286,700 | Ag2Ba3 | 5 | -12.466575 | 0.102724 |
6,146 | 3,286,700 | Ag2Ba3 | 5 | -12.453774 | 0.115525 |
6,147 | 3,287,072 | Sn2Te3 | 5 | -18.427159 | 1.511809 |
6,148 | 3,287,072 | Sn2Te3 | 5 | -18.427125 | 1.511843 |
6,149 | 3,292,784 | Sn5Te6 | 11 | -41.471726 | 2.49146 |
6,150 | 3,292,784 | Sn5Te6 | 11 | -41.469828 | 2.493357 |
6,151 | 3,292,600 | Sn5Te4 | 9 | -33.561115 | 2.556425 |
6,152 | 3,292,600 | Sn5Te4 | 9 | -33.55686 | 2.56068 |
6,153 | 3,292,785 | Sn6Te5 | 11 | -41.285409 | 2.840203 |
6,154 | 3,292,785 | Sn6Te5 | 11 | -41.282532 | 2.84308 |
6,155 | 3,293,654 | Sn4Te4 | 8 | -30.473501 | 1.558789 |
6,156 | 3,293,654 | Sn4Te4 | 8 | -30.471864 | 1.560426 |
6,157 | 3,300,225 | MoW8 | 9 | -114.437796 | -11.3712 |
6,158 | 3,300,225 | MoW8 | 9 | -114.814285 | -11.747689 |
6,159 | 3,300,225 | MoW8 | 9 | -112.928455 | -9.861859 |
6,160 | 3,300,225 | MoW8 | 9 | -106.163189 | -3.096593 |
6,161 | 3,300,225 | MoW8 | 9 | -112.304443 | -9.237847 |
6,162 | 3,300,225 | MoW8 | 9 | -111.93603 | -8.869434 |
6,163 | 3,300,225 | MoW8 | 9 | -112.262293 | -9.195697 |
6,164 | 3,300,225 | MoW8 | 9 | -69.063569 | 34.003027 |
6,165 | 3,300,225 | MoW8 | 9 | -63.54152 | 39.525076 |
6,166 | 3,300,225 | MoW8 | 9 | -49.139784 | 53.926812 |
6,167 | 3,298,915 | Au2Zn10 | 12 | -20.08123 | -0.530471 |
6,168 | 3,298,915 | Au2Zn10 | 12 | -20.067602 | -0.516844 |
6,169 | 3,298,905 | Ag10Sb2 | 12 | -36.19095 | -4.188484 |
6,170 | 3,298,905 | Ag10Sb2 | 12 | -36.143987 | -4.141521 |
6,171 | 3,297,309 | Ag8Sb2 | 10 | -29.050344 | -1.69582 |
6,172 | 3,297,309 | Ag8Sb2 | 10 | -29.004125 | -1.649601 |
6,173 | 3,288,403 | Ag4Ba10 | 14 | -32.791431 | 2.908976 |
6,174 | 3,288,403 | Ag4Ba10 | 14 | -32.765985 | 2.934423 |
6,175 | 3,294,925 | S8Sb4 | 12 | -50.602358 | 10.604371 |
6,176 | 3,294,925 | S8Sb4 | 12 | -50.598371 | 10.608357 |
6,177 | 3,288,617 | Pb10Sb4 | 14 | -52.765628 | 0.269951 |
6,178 | 3,288,617 | Pb10Sb4 | 14 | -52.745716 | 0.289863 |
6,179 | 3,287,181 | Pb3Sb2 | 5 | -19.350632 | 0.065145 |
6,180 | 3,287,181 | Pb3Sb2 | 5 | -19.346274 | 0.069503 |
6,181 | 3,298,742 | Pb10Sb2 | 12 | -44.961459 | -0.688638 |
6,182 | 3,298,742 | Pb10Sb2 | 12 | -44.945005 | -0.672184 |
6,183 | 3,296,681 | Ce2Cl6 | 8 | -40.668382 | -7.233744 |
6,184 | 3,296,681 | Ce2Cl6 | 8 | -40.630343 | -7.195705 |
6,185 | 3,291,032 | S10Zr6 | 16 | -113.069282 | -5.490443 |
6,186 | 3,291,032 | S10Zr6 | 16 | -113.064814 | -5.485974 |
6,187 | 3,285,897 | Sc13Zn2 | 15 | -85.203167 | 2.469735 |
6,188 | 3,285,897 | Sc13Zn2 | 15 | -85.041087 | 2.631815 |
6,189 | 3,285,897 | Sc13Zn2 | 15 | -84.802684 | 2.870218 |
6,190 | 3,285,897 | Sc13Zn2 | 15 | -84.61937 | 3.053532 |
6,191 | 3,285,897 | Sc13Zn2 | 15 | -84.411655 | 3.261247 |
6,192 | 3,285,897 | Sc13Zn2 | 15 | -84.214438 | 3.458464 |
6,193 | 3,285,897 | Sc13Zn2 | 15 | -83.92369 | 3.749212 |
6,194 | 3,285,897 | Sc13Zn2 | 15 | -83.787062 | 3.88584 |
6,195 | 3,290,820 | Ga10Ti6 | 16 | -81.898761 | 1.239859 |
6,196 | 3,290,820 | Ga10Ti6 | 16 | -81.898564 | 1.240057 |
6,197 | 3,288,261 | F10Ho4 | 14 | -88.701501 | -19.673834 |
6,198 | 3,288,261 | F10Ho4 | 14 | -88.548534 | -19.520868 |
6,199 | 3,288,261 | F10Ho4 | 14 | -88.143396 | -19.115729 |
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