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 |
|---|---|---|---|---|---|
9,100 | 3,300,528 | Ga8Na | 9 | -14.207743 | 13.842942 |
9,101 | 3,300,528 | Ga8Na | 9 | -12.126236 | 15.92445 |
9,102 | 3,295,187 | Ga4Na2 | 6 | -15.694706 | 0.822364 |
9,103 | 3,295,187 | Ga4Na2 | 6 | -15.690779 | 0.826291 |
9,104 | 3,292,788 | Pd5Sn6 | 11 | -53.784136 | -1.568855 |
9,105 | 3,292,788 | Pd5Sn6 | 11 | -53.777589 | -1.562309 |
9,106 | 3,292,307 | Pd5Sn4 | 9 | -44.869466 | -0.824684 |
9,107 | 3,292,307 | Pd5Sn4 | 9 | -44.860971 | -0.816189 |
9,108 | 3,287,076 | Pd6Sn4 | 10 | -51.616916 | -2.031378 |
9,109 | 3,287,076 | Pd6Sn4 | 10 | -51.606135 | -2.020597 |
9,110 | 3,294,002 | Pd5Sn5 | 10 | -50.655751 | -2.52572 |
9,111 | 3,294,002 | Pd5Sn5 | 10 | -50.648235 | -2.518204 |
9,112 | 3,286,333 | La2Pd13 | 15 | -77.886691 | 4.442455 |
9,113 | 3,286,333 | La2Pd13 | 15 | -77.708521 | 4.620624 |
9,114 | 3,286,333 | La2Pd13 | 15 | -77.210732 | 5.118413 |
9,115 | 3,286,333 | La2Pd13 | 15 | -77.608827 | 4.720319 |
9,116 | 3,286,333 | La2Pd13 | 15 | -77.220644 | 5.108502 |
9,117 | 3,286,333 | La2Pd13 | 15 | -77.011362 | 5.317783 |
9,118 | 3,286,333 | La2Pd13 | 15 | -76.413644 | 5.915502 |
9,119 | 3,286,333 | La2Pd13 | 15 | -75.859026 | 6.47012 |
9,120 | 3,286,333 | La2Pd13 | 15 | -75.670678 | 6.658467 |
9,121 | 3,286,333 | La2Pd13 | 15 | -75.217197 | 7.111948 |
9,122 | 3,286,333 | La2Pd13 | 15 | -74.740713 | 7.588433 |
9,123 | 3,286,333 | La2Pd13 | 15 | -74.255525 | 8.07362 |
9,124 | 3,286,333 | La2Pd13 | 15 | -73.962085 | 8.367061 |
9,125 | 3,286,333 | La2Pd13 | 15 | -73.711559 | 8.617587 |
9,126 | 3,286,333 | La2Pd13 | 15 | -73.383679 | 8.945466 |
9,127 | 3,286,333 | La2Pd13 | 15 | -73.070868 | 9.258278 |
9,128 | 3,286,333 | La2Pd13 | 15 | -72.618033 | 9.711112 |
9,129 | 3,286,333 | La2Pd13 | 15 | -68.634158 | 13.694987 |
9,130 | 3,286,333 | La2Pd13 | 15 | -68.346795 | 13.98235 |
9,131 | 3,286,333 | La2Pd13 | 15 | -67.029801 | 15.299344 |
9,132 | 3,286,333 | La2Pd13 | 15 | -62.20628 | 20.122865 |
9,133 | 3,286,333 | La2Pd13 | 15 | -60.553282 | 21.775863 |
9,134 | 3,286,333 | La2Pd13 | 15 | -52.758597 | 29.570548 |
9,135 | 3,287,734 | La3Pd2 | 5 | -28.075312 | -1.544835 |
9,136 | 3,287,734 | La3Pd2 | 5 | -28.06573 | -1.535253 |
9,137 | 3,294,720 | Ce4Sn2 | 6 | -34.471435 | 0.673547 |
9,138 | 3,294,720 | Ce4Sn2 | 6 | -34.443824 | 0.701158 |
9,139 | 3,290,661 | Rh3Ti5 | 8 | -66.710544 | -1.75479 |
9,140 | 3,290,661 | Rh3Ti5 | 8 | -66.710276 | -1.754523 |
9,141 | 3,297,465 | Hg2Tl8 | 10 | -19.411896 | -2.244642 |
9,142 | 3,297,465 | Hg2Tl8 | 10 | -19.308028 | -2.140774 |
9,143 | 3,297,465 | Hg2Tl8 | 10 | -19.207815 | -2.040561 |
9,144 | 3,297,465 | Hg2Tl8 | 10 | -19.152663 | -1.985409 |
9,145 | 3,289,299 | Hg13Tl3 | 16 | -11.353208 | -3.893138 |
9,146 | 3,289,299 | Hg13Tl3 | 16 | -11.155023 | -3.694953 |
9,147 | 3,289,299 | Hg13Tl3 | 16 | -11.081977 | -3.621907 |
9,148 | 3,289,025 | Hg14Tl4 | 18 | -12.976144 | -3.307574 |
9,149 | 3,289,025 | Hg14Tl4 | 18 | -12.87953 | -3.21096 |
9,150 | 3,292,966 | Hg6Tl5 | 11 | -13.676492 | -2.550537 |
9,151 | 3,292,966 | Hg6Tl5 | 11 | -13.595212 | -2.469257 |
9,152 | 3,300,240 | Hg8Tl | 9 | -4.92189 | -2.12919 |
9,153 | 3,300,240 | Hg8Tl | 9 | -4.693085 | -1.900386 |
9,154 | 3,300,240 | Hg8Tl | 9 | -4.971723 | -2.179024 |
9,155 | 3,300,240 | Hg8Tl | 9 | -4.876863 | -2.084164 |
9,156 | 3,300,240 | Hg8Tl | 9 | -4.848522 | -2.055823 |
9,157 | 3,289,764 | Hg4Tl3 | 7 | -8.467708 | -1.758752 |
9,158 | 3,289,764 | Hg4Tl3 | 7 | -8.358615 | -1.649659 |
9,159 | 3,289,764 | Hg4Tl3 | 7 | -8.439389 | -1.730433 |
9,160 | 3,289,764 | Hg4Tl3 | 7 | -8.376333 | -1.667377 |
9,161 | 3,286,791 | Hg2Tl3 | 5 | -7.73021 | -1.188169 |
9,162 | 3,286,791 | Hg2Tl3 | 5 | -7.703293 | -1.161251 |
9,163 | 3,291,772 | Hg8Tl3 | 11 | -9.079043 | -2.036259 |
9,164 | 3,291,772 | Hg8Tl3 | 11 | -8.960765 | -1.917981 |
9,165 | 3,291,772 | Hg8Tl3 | 11 | -8.89218 | -1.849396 |
9,166 | 3,300,241 | HgTl8 | 9 | -19.206096 | -2.122299 |
9,167 | 3,300,241 | HgTl8 | 9 | -19.654216 | -2.570419 |
9,168 | 3,300,241 | HgTl8 | 9 | -19.489461 | -2.405664 |
9,169 | 3,300,241 | HgTl8 | 9 | -19.397614 | -2.313817 |
9,170 | 3,300,241 | HgTl8 | 9 | -13.208624 | 3.875172 |
9,171 | 3,300,241 | HgTl8 | 9 | -9.972562 | 7.111235 |
9,172 | 3,300,241 | HgTl8 | 9 | -8.621386 | 8.462411 |
9,173 | 3,288,573 | Hg4Tl10 | 14 | -24.785987 | -3.201734 |
9,174 | 3,288,573 | Hg4Tl10 | 14 | -24.689644 | -3.105391 |
9,175 | 3,286,531 | Hg17Tl2 | 19 | -9.628131 | -3.959275 |
9,176 | 3,286,531 | Hg17Tl2 | 19 | -9.43468 | -3.765824 |
9,177 | 3,286,531 | Hg17Tl2 | 19 | -9.356754 | -3.687898 |
9,178 | 3,291,080 | Hg14Tl6 | 20 | -18.234123 | -4.315468 |
9,179 | 3,291,080 | Hg14Tl6 | 20 | -18.029654 | -4.111 |
9,180 | 3,291,241 | Hg6Tl14 | 20 | -34.859402 | -4.608065 |
9,181 | 3,291,241 | Hg6Tl14 | 20 | -34.738131 | -4.486794 |
9,182 | 3,285,518 | Hg13Tl2 | 15 | -8.383672 | -3.048644 |
9,183 | 3,285,518 | Hg13Tl2 | 15 | -8.667237 | -3.33221 |
9,184 | 3,285,518 | Hg13Tl2 | 15 | -8.513663 | -3.178635 |
9,185 | 3,285,518 | Hg13Tl2 | 15 | -8.311265 | -2.976238 |
9,186 | 3,285,518 | Hg13Tl2 | 15 | -8.141259 | -2.806231 |
9,187 | 3,285,518 | Hg13Tl2 | 15 | -7.986798 | -2.65177 |
9,188 | 3,285,518 | Hg13Tl2 | 15 | -7.845154 | -2.510126 |
9,189 | 3,291,952 | Hg4Tl5 | 9 | -13.011582 | -2.052541 |
9,190 | 3,291,952 | Hg4Tl5 | 9 | -12.959785 | -2.000745 |
9,191 | 3,287,000 | Hg6Tl4 | 10 | -11.129659 | -2.128747 |
9,192 | 3,287,000 | Hg6Tl4 | 10 | -11.023831 | -2.022918 |
9,193 | 3,287,000 | Hg6Tl4 | 10 | -10.943059 | -1.942146 |
9,194 | 3,291,773 | Hg3Tl8 | 11 | -18.981053 | -1.730342 |
9,195 | 3,291,773 | Hg3Tl8 | 11 | -18.899565 | -1.648853 |
9,196 | 3,298,732 | Hg10Tl2 | 12 | -8.070104 | -2.985447 |
9,197 | 3,298,732 | Hg10Tl2 | 12 | -8.0064 | -2.921744 |
9,198 | 3,296,277 | Cu2F6 | 8 | -29.889778 | 8.335545 |
9,199 | 3,296,277 | Cu2F6 | 8 | -29.798258 | 8.427065 |
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