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 |
|---|---|---|---|---|---|
3,200 | 3,287,873 | Nb12P8 | 20 | -181.752052 | -12.351905 |
3,201 | 3,288,616 | Nb10P4 | 14 | -131.112653 | -6.250135 |
3,202 | 3,288,616 | Nb10P4 | 14 | -131.10724 | -6.244722 |
3,203 | 3,288,198 | Nb4O10 | 14 | -124.002155 | -7.864602 |
3,204 | 3,288,198 | Nb4O10 | 14 | -123.751329 | -7.613776 |
3,205 | 3,288,198 | Nb4O10 | 14 | -123.874879 | -7.737326 |
3,206 | 3,298,209 | Nb8V2 | 10 | -96.063754 | 1.924469 |
3,207 | 3,298,209 | Nb8V2 | 10 | -96.038153 | 1.95007 |
3,208 | 3,299,039 | NbV5 | 6 | -55.469503 | -1.270559 |
3,209 | 3,299,039 | NbV5 | 6 | -55.808981 | -1.610037 |
3,210 | 3,299,039 | NbV5 | 6 | -55.706816 | -1.507873 |
3,211 | 3,299,039 | NbV5 | 6 | -55.55062 | -1.351677 |
3,212 | 3,299,039 | NbV5 | 6 | -55.44153 | -1.242586 |
3,213 | 3,299,039 | NbV5 | 6 | -55.369792 | -1.170848 |
3,214 | 3,299,039 | NbV5 | 6 | -55.276511 | -1.077568 |
3,215 | 3,299,039 | NbV5 | 6 | -55.215748 | -1.016804 |
3,216 | 3,299,039 | NbV5 | 6 | -55.138348 | -0.939404 |
3,217 | 3,299,039 | NbV5 | 6 | -54.999723 | -0.800779 |
3,218 | 3,299,039 | NbV5 | 6 | -54.86364 | -0.664696 |
3,219 | 3,299,039 | NbV5 | 6 | -54.561286 | -0.362342 |
3,220 | 3,299,039 | NbV5 | 6 | -53.278875 | 0.920069 |
3,221 | 3,299,039 | NbV5 | 6 | -54.10878 | 0.090164 |
3,222 | 3,299,039 | NbV5 | 6 | -41.939918 | 12.259025 |
3,223 | 3,299,039 | NbV5 | 6 | -40.368014 | 13.83093 |
3,224 | 3,299,039 | NbV5 | 6 | -30.353106 | 23.845838 |
3,225 | 3,286,055 | Nb2V13 | 15 | -127.397291 | 7.495596 |
3,226 | 3,286,055 | Nb2V13 | 15 | -127.001442 | 7.891445 |
3,227 | 3,286,055 | Nb2V13 | 15 | -126.985688 | 7.907199 |
3,228 | 3,296,356 | Nb3V9 | 12 | -111.042264 | -1.435432 |
3,229 | 3,296,356 | Nb3V9 | 12 | -110.709571 | -1.102738 |
3,230 | 3,296,356 | Nb3V9 | 12 | -110.856709 | -1.249876 |
3,231 | 3,286,099 | In2Pb13 | 15 | -53.642596 | -1.997428 |
3,232 | 3,286,099 | In2Pb13 | 15 | -53.538717 | -1.89355 |
3,233 | 3,286,424 | Rb2Sn17 | 19 | -70.184175 | 2.04065 |
3,234 | 3,286,424 | Rb2Sn17 | 19 | -70.171069 | 2.053756 |
3,235 | 3,288,648 | Ca10P4 | 14 | -52.095672 | -0.716358 |
3,236 | 3,288,648 | Ca10P4 | 14 | -52.085807 | -0.706493 |
3,237 | 3,285,747 | Cd2Zr13 | 15 | -112.81958 | 3.583629 |
3,238 | 3,285,747 | Cd2Zr13 | 15 | -112.814416 | 3.588793 |
3,239 | 3,285,995 | Nb13W2 | 15 | -154.478915 | -0.631183 |
3,240 | 3,285,995 | Nb13W2 | 15 | -154.480541 | -0.63281 |
3,241 | 3,285,765 | Rh2Sn13 | 15 | -67.82436 | 0.725663 |
3,242 | 3,285,765 | Rh2Sn13 | 15 | -67.832933 | 0.71709 |
3,243 | 3,291,594 | Sn3Ti8 | 11 | -71.655341 | 7.469345 |
3,244 | 3,291,594 | Sn3Ti8 | 11 | -71.656188 | 7.468498 |
3,245 | 3,290,818 | Sn6Ti10 | 16 | -107.779561 | 0.318108 |
3,246 | 3,290,818 | Sn6Ti10 | 16 | -107.78088 | 0.316789 |
3,247 | 3,291,646 | Ni8Sn3 | 11 | -56.079342 | 1.650559 |
3,248 | 3,291,646 | Ni8Sn3 | 11 | -56.079635 | 1.650266 |
3,249 | 3,288,321 | Ni4Sn10 | 14 | -64.28777 | -0.698199 |
3,250 | 3,288,321 | Ni4Sn10 | 14 | -64.217382 | -0.627811 |
3,251 | 3,296,203 | P4Ti12 | 16 | -129.822947 | -5.063135 |
3,252 | 3,296,203 | P4Ti12 | 16 | -129.823125 | -5.063313 |
3,253 | 3,286,270 | Ni13Sn2 | 15 | -77.993027 | 4.072969 |
3,254 | 3,286,270 | Ni13Sn2 | 15 | -77.992501 | 4.073496 |
3,255 | 3,289,461 | Ni6Sn8 | 14 | -66.762655 | 0.024956 |
3,256 | 3,289,461 | Ni6Sn8 | 14 | -66.62993 | 0.15768 |
3,257 | 3,298,290 | OTi4 | 5 | -42.024073 | -0.992094 |
3,258 | 3,298,290 | OTi4 | 5 | -42.020943 | -0.988964 |
3,259 | 3,292,180 | Cr4V5 | 9 | -84.777745 | -5.240069 |
3,260 | 3,292,180 | Cr4V5 | 9 | -84.409444 | -4.871768 |
3,261 | 3,292,180 | Cr4V5 | 9 | -84.586645 | -5.048969 |
3,262 | 3,299,046 | Cr5V | 6 | -54.95919 | -1.903344 |
3,263 | 3,299,046 | Cr5V | 6 | -54.662145 | -1.6063 |
3,264 | 3,299,046 | Cr5V | 6 | -54.822517 | -1.766671 |
3,265 | 3,286,231 | Ni13Ti2 | 15 | -86.351984 | 4.260747 |
3,266 | 3,286,231 | Ni13Ti2 | 15 | -86.350265 | 4.262467 |
3,267 | 3,288,184 | Ni4Ti10 | 14 | -104.617538 | 1.70571 |
3,268 | 3,288,184 | Ni4Ti10 | 14 | -104.558286 | 1.764962 |
3,269 | 3,297,801 | Ni2Ti8 | 10 | -75.229808 | 3.007668 |
3,270 | 3,297,801 | Ni2Ti8 | 10 | -75.207589 | 3.029887 |
3,271 | 3,296,581 | Ga4Tm12 | 16 | -69.917135 | -4.347055 |
3,272 | 3,296,581 | Ga4Tm12 | 16 | -69.916225 | -4.346145 |
3,273 | 3,296,580 | Ac12Ga4 | 16 | -64.803909 | 1.882372 |
3,274 | 3,296,580 | Ac12Ga4 | 16 | -64.803121 | 1.883161 |
3,275 | 3,295,905 | Cl4O2 | 6 | -15.669656 | 12.82363 |
3,276 | 3,295,905 | Cl4O2 | 6 | -15.607144 | 12.886142 |
3,277 | 3,295,905 | Cl4O2 | 6 | -15.546375 | 12.946911 |
3,278 | 3,295,905 | Cl4O2 | 6 | -15.479913 | 13.013373 |
3,279 | 3,295,905 | Cl4O2 | 6 | -15.435556 | 13.05773 |
3,280 | 3,286,627 | Hf3Si2 | 5 | -43.757225 | -1.352461 |
3,281 | 3,286,627 | Hf3Si2 | 5 | -43.756795 | -1.35203 |
3,282 | 3,296,483 | Hf12Si4 | 16 | -149.255941 | -3.618874 |
3,283 | 3,296,483 | Hf12Si4 | 16 | -149.253004 | -3.615938 |
3,284 | 3,291,489 | Fe6Hf14 | 20 | -192.905262 | -4.224404 |
3,285 | 3,291,489 | Fe6Hf14 | 20 | -192.88957 | -4.208713 |
3,286 | 3,288,745 | Fe4Hf10 | 14 | -135.403355 | -2.857501 |
3,287 | 3,288,745 | Fe4Hf10 | 14 | -135.39426 | -2.848406 |
3,288 | 3,295,654 | Hf8Si4 | 12 | -107.02907 | -1.943695 |
3,289 | 3,295,654 | Hf8Si4 | 12 | -107.02716 | -1.941786 |
3,290 | 3,298,098 | Fe2Hf8 | 10 | -95.792822 | 0.893874 |
3,291 | 3,298,098 | Fe2Hf8 | 10 | -95.788295 | 0.898401 |
3,292 | 3,290,195 | Ag6Pr8 | 14 | -57.602707 | -5.922681 |
3,293 | 3,290,195 | Ag6Pr8 | 14 | -57.60277 | -5.922744 |
3,294 | 3,288,202 | Hf10O4 | 14 | -140.902234 | -9.132961 |
3,295 | 3,288,202 | Hf10O4 | 14 | -140.886415 | -9.117142 |
3,296 | 3,295,286 | Hf8O4 | 12 | -120.590456 | -9.097028 |
3,297 | 3,295,286 | Hf8O4 | 12 | -120.590456 | -9.097028 |
3,298 | 3,297,811 | Hf8O2 | 10 | -100.530052 | -4.231647 |
3,299 | 3,297,811 | Hf8O2 | 10 | -100.524127 | -4.225721 |
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