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 |
|---|---|---|---|---|---|
4,100 | 3,287,809 | As4O6 | 10 | -57.560196 | 8.581054 |
4,101 | 3,287,809 | As4O6 | 10 | -57.525335 | 8.615915 |
4,102 | 3,293,205 | Ag7S5 | 12 | -39.989745 | 3.578809 |
4,103 | 3,293,205 | Ag7S5 | 12 | -39.992071 | 3.576483 |
4,104 | 3,298,316 | F16K4 | 20 | -57.166058 | 30.568973 |
4,105 | 3,298,316 | F16K4 | 20 | -56.947149 | 30.787882 |
4,106 | 3,298,316 | F16K4 | 20 | -56.207369 | 31.527662 |
4,107 | 3,298,316 | F16K4 | 20 | -55.866687 | 31.868344 |
4,108 | 3,298,316 | F16K4 | 20 | -54.65807 | 33.076961 |
4,109 | 3,292,281 | Ag5O4 | 9 | -30.899242 | 11.110656 |
4,110 | 3,292,281 | Ag5O4 | 9 | -30.793919 | 11.215978 |
4,111 | 3,295,151 | Ag4O2 | 6 | -21.260766 | 3.230139 |
4,112 | 3,295,151 | Ag4O2 | 6 | -21.220847 | 3.270058 |
4,113 | 3,285,442 | Li13Pt2 | 15 | -40.280504 | 3.260756 |
4,114 | 3,285,442 | Li13Pt2 | 15 | -40.1122 | 3.42906 |
4,115 | 3,288,395 | Ag4Na10 | 14 | -24.505113 | 1.402283 |
4,116 | 3,288,395 | Ag4Na10 | 14 | -24.34302 | 1.564376 |
4,117 | 3,288,395 | Ag4Na10 | 14 | -24.258354 | 1.649043 |
4,118 | 3,299,010 | Ag10Na2 | 12 | -31.002626 | -4.440614 |
4,119 | 3,299,010 | Ag10Na2 | 12 | -30.987552 | -4.425541 |
4,120 | 3,295,441 | Ag2Na4 | 6 | -10.82721 | 0.465337 |
4,121 | 3,295,441 | Ag2Na4 | 6 | -10.765307 | 0.52724 |
4,122 | 3,292,061 | Ag4Na5 | 9 | -18.051443 | -0.449803 |
4,123 | 3,292,061 | Ag4Na5 | 9 | -17.952984 | -0.351344 |
4,124 | 3,292,061 | Ag4Na5 | 9 | -17.838644 | -0.237005 |
4,125 | 3,292,061 | Ag4Na5 | 9 | -17.947234 | -0.345594 |
4,126 | 3,292,061 | Ag4Na5 | 9 | -17.852133 | -0.250493 |
4,127 | 3,292,061 | Ag4Na5 | 9 | -17.742653 | -0.141014 |
4,128 | 3,297,812 | K8O2 | 10 | -24.385904 | 2.359152 |
4,129 | 3,297,812 | K8O2 | 10 | -24.343584 | 2.401471 |
4,130 | 3,298,382 | O8W2 | 10 | -62.87097 | 21.228904 |
4,131 | 3,298,382 | O8W2 | 10 | -62.721031 | 21.378843 |
4,132 | 3,298,382 | O8W2 | 10 | -62.606952 | 21.492921 |
4,133 | 3,298,382 | O8W2 | 10 | -62.367797 | 21.732076 |
4,134 | 3,298,382 | O8W2 | 10 | -62.40342 | 21.696454 |
4,135 | 3,289,916 | F4K3 | 7 | -26.92562 | -2.104354 |
4,136 | 3,289,916 | F4K3 | 7 | -26.739799 | -1.918533 |
4,137 | 3,289,916 | F4K3 | 7 | -26.657102 | -1.835836 |
4,138 | 3,289,916 | F4K3 | 7 | -26.377304 | -1.556038 |
4,139 | 3,288,087 | Ca3Nd2 | 5 | -15.422288 | 2.116794 |
4,140 | 3,288,087 | Ca3Nd2 | 5 | -15.421624 | 2.117458 |
4,141 | 3,293,835 | Ca2Nd2 | 4 | -13.396244 | 1.450547 |
4,142 | 3,293,835 | Ca2Nd2 | 4 | -13.395772 | 1.45102 |
4,143 | 3,287,998 | Nd3P2 | 5 | -31.041471 | -4.619953 |
4,144 | 3,287,998 | Nd3P2 | 5 | -31.040902 | -4.619384 |
4,145 | 3,295,891 | Mn2S4 | 6 | -37.522528 | 1.4716 |
4,146 | 3,295,891 | Mn2S4 | 6 | -37.516072 | 1.478056 |
4,147 | 3,293,922 | Mn2N2 | 4 | -34.908722 | 0.511973 |
4,148 | 3,293,922 | Mn2N2 | 4 | -34.83422 | 0.586475 |
4,149 | 3,286,618 | Be2Ti3 | 5 | -31.26882 | 1.435799 |
4,150 | 3,286,618 | Be2Ti3 | 5 | -31.262851 | 1.441768 |
4,151 | 3,291,598 | As3Ti8 | 11 | -79.961567 | 2.324509 |
4,152 | 3,291,598 | As3Ti8 | 11 | -79.953737 | 2.332339 |
4,153 | 3,293,769 | Be2O2 | 4 | -26.300797 | -3.477008 |
4,154 | 3,293,769 | Be2O2 | 4 | -26.259634 | -3.435844 |
4,155 | 3,293,769 | Be2O2 | 4 | -26.222811 | -3.399022 |
4,156 | 3,287,625 | O3Pt2 | 5 | -25.04978 | 10.948257 |
4,157 | 3,287,625 | O3Pt2 | 5 | -24.987834 | 11.010204 |
4,158 | 3,287,625 | O3Pt2 | 5 | -24.992439 | 11.005599 |
4,159 | 3,288,191 | O10Pt4 | 14 | -77.465081 | 24.921038 |
4,160 | 3,288,191 | O10Pt4 | 14 | -77.277798 | 25.108321 |
4,161 | 3,288,191 | O10Pt4 | 14 | -77.325782 | 25.060338 |
4,162 | 3,299,781 | KNa7 | 8 | -10.091134 | 2.980679 |
4,163 | 3,299,781 | KNa7 | 8 | -10.005312 | 3.066501 |
4,164 | 3,299,781 | KNa7 | 8 | -9.928727 | 3.143086 |
4,165 | 3,292,446 | Ba4Ca5 | 9 | -17.361102 | 6.662161 |
4,166 | 3,292,446 | Ba4Ca5 | 9 | -17.359132 | 6.664132 |
4,167 | 3,286,772 | K6Na4 | 10 | -11.505366 | 3.801765 |
4,168 | 3,286,772 | K6Na4 | 10 | -11.42854 | 3.878591 |
4,169 | 3,295,730 | Fe4Ga2 | 6 | -40.450153 | -2.686146 |
4,170 | 3,295,730 | Fe4Ga2 | 6 | -40.360888 | -2.596881 |
4,171 | 3,295,730 | Fe4Ga2 | 6 | -40.23649 | -2.472483 |
4,172 | 3,295,730 | Fe4Ga2 | 6 | -40.157213 | -2.393206 |
4,173 | 3,295,730 | Fe4Ga2 | 6 | -39.782088 | -2.01808 |
4,174 | 3,299,105 | Pd5Ti | 6 | -36.099892 | -0.037492 |
4,175 | 3,299,105 | Pd5Ti | 6 | -36.344572 | -0.282172 |
4,176 | 3,299,105 | Pd5Ti | 6 | -36.279775 | -0.217374 |
4,177 | 3,299,105 | Pd5Ti | 6 | -36.128488 | -0.066088 |
4,178 | 3,299,105 | Pd5Ti | 6 | -35.91872 | 0.143681 |
4,179 | 3,299,105 | Pd5Ti | 6 | -35.437451 | 0.62495 |
4,180 | 3,299,105 | Pd5Ti | 6 | -34.976339 | 1.086062 |
4,181 | 3,299,105 | Pd5Ti | 6 | -34.40474 | 1.65766 |
4,182 | 3,299,105 | Pd5Ti | 6 | -34.049151 | 2.013249 |
4,183 | 3,299,105 | Pd5Ti | 6 | -8.758293 | 27.304107 |
4,184 | 3,299,105 | Pd5Ti | 6 | -33.168293 | 2.894108 |
4,185 | 3,299,105 | Pd5Ti | 6 | -32.839801 | 3.222599 |
4,186 | 3,299,105 | Pd5Ti | 6 | -22.050973 | 14.011427 |
4,187 | 3,299,105 | Pd5Ti | 6 | -17.077536 | 18.984864 |
4,188 | 3,291,111 | Pd7Ti3 | 10 | -66.140246 | -2.279098 |
4,189 | 3,291,111 | Pd7Ti3 | 10 | -66.139216 | -2.278068 |
4,190 | 3,291,599 | Pd8Ti3 | 11 | -66.062161 | 3.339744 |
4,191 | 3,291,599 | Pd8Ti3 | 11 | -66.043923 | 3.357982 |
4,192 | 3,289,906 | Pd8Ti6 | 14 | -96.563678 | -2.085922 |
4,193 | 3,289,906 | Pd8Ti6 | 14 | -96.553217 | -2.075461 |
4,194 | 3,287,837 | Pd8Ti12 | 20 | -142.499017 | 2.130442 |
4,195 | 3,287,837 | Pd8Ti12 | 20 | -142.492185 | 2.137274 |
4,196 | 3,292,277 | Pd5Ti4 | 9 | -61.645576 | -0.507324 |
4,197 | 3,292,277 | Pd5Ti4 | 9 | -61.636986 | -0.498734 |
4,198 | 3,285,615 | Pd13Ti2 | 15 | -81.303101 | 7.443969 |
4,199 | 3,285,615 | Pd13Ti2 | 15 | -81.262324 | 7.484747 |
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