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 |
|---|---|---|---|---|---|
3,300 | 3,285,667 | Fe13Si2 | 15 | -123.081098 | -9.798575 |
3,301 | 3,285,667 | Fe13Si2 | 15 | -122.910306 | -9.627783 |
3,302 | 3,285,667 | Fe13Si2 | 15 | -122.508288 | -9.225765 |
3,303 | 3,285,667 | Fe13Si2 | 15 | -122.311004 | -9.028481 |
3,304 | 3,285,667 | Fe13Si2 | 15 | -122.022046 | -8.739523 |
3,305 | 3,285,667 | Fe13Si2 | 15 | -121.801094 | -8.518571 |
3,306 | 3,285,667 | Fe13Si2 | 15 | -121.644413 | -8.36189 |
3,307 | 3,285,667 | Fe13Si2 | 15 | -121.155186 | -7.872663 |
3,308 | 3,285,667 | Fe13Si2 | 15 | -121.439634 | -8.157111 |
3,309 | 3,285,667 | Fe13Si2 | 15 | -121.277077 | -7.994555 |
3,310 | 3,285,667 | Fe13Si2 | 15 | -121.082327 | -7.799804 |
3,311 | 3,288,568 | Ca10Tl4 | 14 | -33.530219 | 1.892859 |
3,312 | 3,288,568 | Ca10Tl4 | 14 | -33.535755 | 1.887323 |
3,313 | 3,289,762 | Ca3Tl4 | 7 | -17.694558 | -1.117515 |
3,314 | 3,289,762 | Ca3Tl4 | 7 | -17.698613 | -1.121571 |
3,315 | 3,287,596 | Ca2Tl3 | 5 | -12.558023 | -0.798314 |
3,316 | 3,287,596 | Ca2Tl3 | 5 | -12.558382 | -0.798673 |
3,317 | 3,298,177 | F8Ti2 | 10 | -63.968377 | -6.271136 |
3,318 | 3,298,177 | F8Ti2 | 10 | -63.864696 | -6.167454 |
3,319 | 3,298,177 | F8Ti2 | 10 | -63.759931 | -6.062689 |
3,320 | 3,298,177 | F8Ti2 | 10 | -63.510366 | -5.813125 |
3,321 | 3,298,177 | F8Ti2 | 10 | -63.312096 | -5.614854 |
3,322 | 3,298,177 | F8Ti2 | 10 | -63.104152 | -5.40691 |
3,323 | 3,298,177 | F8Ti2 | 10 | -62.957158 | -5.259916 |
3,324 | 3,298,177 | F8Ti2 | 10 | -62.82383 | -5.126588 |
3,325 | 3,289,592 | Cr3V4 | 7 | -65.733324 | -3.872151 |
3,326 | 3,289,592 | Cr3V4 | 7 | -65.430368 | -3.569195 |
3,327 | 3,289,592 | Cr3V4 | 7 | -65.555834 | -3.69466 |
3,328 | 3,286,139 | Cr2V13 | 15 | -130.728052 | 1.773285 |
3,329 | 3,286,139 | Cr2V13 | 15 | -130.313064 | 2.188273 |
3,330 | 3,286,139 | Cr2V13 | 15 | -130.075527 | 2.42581 |
3,331 | 3,286,139 | Cr2V13 | 15 | -129.910469 | 2.590867 |
3,332 | 3,286,139 | Cr2V13 | 15 | -129.718409 | 2.782928 |
3,333 | 3,294,577 | CrV2 | 3 | -25.920801 | 0.587368 |
3,334 | 3,294,577 | CrV2 | 3 | -25.920879 | 0.58729 |
3,335 | 3,298,145 | Cr8V2 | 10 | -92.276939 | -3.854919 |
3,336 | 3,298,145 | Cr8V2 | 10 | -91.834792 | -3.412772 |
3,337 | 3,298,145 | Cr8V2 | 10 | -92.048791 | -3.626771 |
3,338 | 3,296,192 | Cr2V6 | 8 | -74.236457 | -3.556787 |
3,339 | 3,296,192 | Cr2V6 | 8 | -73.957873 | -3.278202 |
3,340 | 3,296,192 | Cr2V6 | 8 | -74.071933 | -3.392263 |
3,341 | 3,291,475 | Cr14V6 | 20 | -183.276984 | -6.459284 |
3,342 | 3,291,475 | Cr14V6 | 20 | -182.540903 | -5.723203 |
3,343 | 3,291,475 | Cr14V6 | 20 | -182.686464 | -5.868764 |
3,344 | 3,290,235 | Cr8V6 | 14 | -132.930025 | -9.18134 |
3,345 | 3,290,235 | Cr8V6 | 14 | -132.930305 | -9.18162 |
3,346 | 3,292,724 | Mn5O6 | 11 | -84.490218 | 3.978651 |
3,347 | 3,292,724 | Mn5O6 | 11 | -84.247304 | 4.221565 |
3,348 | 3,292,724 | Mn5O6 | 11 | -84.124452 | 4.344416 |
3,349 | 3,292,724 | Mn5O6 | 11 | -83.970182 | 4.498686 |
3,350 | 3,292,724 | Mn5O6 | 11 | -81.111737 | 7.357132 |
3,351 | 3,292,724 | Mn5O6 | 11 | -80.756982 | 7.711887 |
3,352 | 3,297,533 | P2V8 | 10 | -86.797052 | -3.915517 |
3,353 | 3,297,533 | P2V8 | 10 | -86.660121 | -3.778586 |
3,354 | 3,297,533 | P2V8 | 10 | -86.68908 | -3.807545 |
3,355 | 3,290,288 | Mn6O8 | 14 | -105.098535 | 7.142116 |
3,356 | 3,290,288 | Mn6O8 | 14 | -104.786678 | 7.453973 |
3,357 | 3,290,288 | Mn6O8 | 14 | -104.414859 | 7.825792 |
3,358 | 3,290,288 | Mn6O8 | 14 | -104.232997 | 8.007654 |
3,359 | 3,290,288 | Mn6O8 | 14 | -102.372155 | 9.868496 |
3,360 | 3,290,288 | Mn6O8 | 14 | -101.776254 | 10.464397 |
3,361 | 3,288,107 | Li3O2 | 5 | -22.430521 | -0.234941 |
3,362 | 3,288,107 | Li3O2 | 5 | -22.425673 | -0.230093 |
3,363 | 3,287,188 | P8V12 | 20 | -168.818331 | -13.92552 |
3,364 | 3,287,188 | P8V12 | 20 | -168.71761 | -13.824799 |
3,365 | 3,290,930 | Mn6O10 | 16 | -110.262775 | 17.172898 |
3,366 | 3,290,930 | Mn6O10 | 16 | -109.994895 | 17.440778 |
3,367 | 3,290,930 | Mn6O10 | 16 | -109.61929 | 17.816383 |
3,368 | 3,290,930 | Mn6O10 | 16 | -108.753328 | 18.682345 |
3,369 | 3,290,930 | Mn6O10 | 16 | -108.151916 | 19.283756 |
3,370 | 3,290,930 | Mn6O10 | 16 | -105.767388 | 21.668284 |
3,371 | 3,287,496 | Mn8V12 | 20 | -178.420638 | -3.826553 |
3,372 | 3,287,496 | Mn8V12 | 20 | -177.975194 | -3.38111 |
3,373 | 3,287,496 | Mn8V12 | 20 | -178.123411 | -3.529327 |
3,374 | 3,288,052 | Cr6Mn4 | 10 | -90.474229 | -3.098172 |
3,375 | 3,288,052 | Cr6Mn4 | 10 | -90.118576 | -2.742518 |
3,376 | 3,288,052 | Cr6Mn4 | 10 | -90.310464 | -2.934406 |
3,377 | 3,289,236 | Li3Ni13 | 16 | -80.842873 | 0.053183 |
3,378 | 3,289,236 | Li3Ni13 | 16 | -80.626935 | 0.269121 |
3,379 | 3,289,236 | Li3Ni13 | 16 | -80.399362 | 0.496695 |
3,380 | 3,289,236 | Li3Ni13 | 16 | -80.159994 | 0.736063 |
3,381 | 3,289,236 | Li3Ni13 | 16 | -79.995185 | 0.900872 |
3,382 | 3,289,236 | Li3Ni13 | 16 | -79.820985 | 1.075071 |
3,383 | 3,289,236 | Li3Ni13 | 16 | -79.595916 | 1.30014 |
3,384 | 3,289,236 | Li3Ni13 | 16 | -79.250358 | 1.645698 |
3,385 | 3,295,620 | Li2Ni | 3 | -9.531739 | 0.819569 |
3,386 | 3,295,620 | Li2Ni | 3 | -9.48446 | 0.866849 |
3,387 | 3,288,710 | Cr4V10 | 14 | -128.00262 | -4.306612 |
3,388 | 3,288,710 | Cr4V10 | 14 | -127.533547 | -3.837538 |
3,389 | 3,288,710 | Cr4V10 | 14 | -127.701637 | -4.005629 |
3,390 | 3,287,014 | Cr4V6 | 10 | -90.159807 | -1.790464 |
3,391 | 3,287,014 | Cr4V6 | 10 | -89.832236 | -1.462894 |
3,392 | 3,287,014 | Cr4V6 | 10 | -89.935611 | -1.566268 |
3,393 | 3,300,310 | CrV8 | 9 | -82.721189 | -3.223021 |
3,394 | 3,300,310 | CrV8 | 9 | -82.43942 | -2.941252 |
3,395 | 3,300,310 | CrV8 | 9 | -82.530567 | -3.032399 |
3,396 | 3,297,568 | Cr2V8 | 10 | -88.993422 | -0.650418 |
3,397 | 3,297,568 | Cr2V8 | 10 | -88.697763 | -0.354759 |
3,398 | 3,297,568 | Cr2V8 | 10 | -88.769801 | -0.426797 |
3,399 | 3,300,309 | Cr8V | 9 | -86.458696 | -6.868343 |
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