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 |
|---|---|---|---|---|---|
11,300 | 3,290,311 | N6Pr8 | 14 | -98.778695 | -6.240973 |
11,301 | 3,290,311 | N6Pr8 | 14 | -98.753187 | -6.215466 |
11,302 | 3,299,357 | Re5Tc | 6 | -71.008831 | -3.950475 |
11,303 | 3,299,357 | Re5Tc | 6 | -70.71873 | -3.660374 |
11,304 | 3,299,357 | Re5Tc | 6 | -70.969142 | -3.910785 |
11,305 | 3,299,357 | Re5Tc | 6 | -71.009563 | -3.951207 |
11,306 | 3,287,193 | Re8Tc12 | 20 | -219.464296 | -10.621445 |
11,307 | 3,287,193 | Re8Tc12 | 20 | -219.458175 | -10.615323 |
11,308 | 3,297,545 | Re8Tc2 | 10 | -114.446185 | -3.247066 |
11,309 | 3,297,545 | Re8Tc2 | 10 | -114.869071 | -3.669951 |
11,310 | 3,297,545 | Re8Tc2 | 10 | -114.238156 | -3.039036 |
11,311 | 3,297,545 | Re8Tc2 | 10 | -108.503498 | 2.695622 |
11,312 | 3,297,545 | Re8Tc2 | 10 | -107.489605 | 3.709515 |
11,313 | 3,297,545 | Re8Tc2 | 10 | -102.127224 | 9.071896 |
11,314 | 3,297,545 | Re8Tc2 | 10 | -95.213313 | 15.985807 |
11,315 | 3,291,949 | Hg4Na5 | 9 | -9.587392 | -0.947807 |
11,316 | 3,291,949 | Hg4Na5 | 9 | -9.544779 | -0.905194 |
11,317 | 3,290,593 | Hg5Na3 | 8 | -7.166531 | -1.765791 |
11,318 | 3,290,593 | Hg5Na3 | 8 | -7.156739 | -1.756 |
11,319 | 3,288,535 | Hg10Na4 | 14 | -10.825848 | -3.346671 |
11,320 | 3,288,535 | Hg10Na4 | 14 | -10.816223 | -3.337047 |
11,321 | 3,294,834 | Hg2Na4 | 6 | -6.917632 | -0.106112 |
11,322 | 3,294,834 | Hg2Na4 | 6 | -6.865987 | -0.054468 |
11,323 | 3,297,763 | HgNa4 | 5 | -6.117955 | 0.610107 |
11,324 | 3,297,763 | HgNa4 | 5 | -6.057483 | 0.670579 |
11,325 | 3,297,763 | HgNa4 | 5 | -6.026124 | 0.701939 |
11,326 | 3,291,231 | Hg14Na6 | 20 | -15.501517 | -4.366209 |
11,327 | 3,291,231 | Hg14Na6 | 20 | -15.499047 | -4.363739 |
11,328 | 3,289,280 | Hg13Na3 | 16 | -9.850717 | -3.78232 |
11,329 | 3,289,280 | Hg13Na3 | 16 | -9.87047 | -3.802074 |
11,330 | 3,287,344 | Hg12Na8 | 20 | -17.017192 | -2.726497 |
11,331 | 3,287,344 | Hg12Na8 | 20 | -16.9863 | -2.695605 |
11,332 | 3,285,506 | Hg13Na2 | 15 | -7.033262 | -2.626016 |
11,333 | 3,285,506 | Hg13Na2 | 15 | -7.076123 | -2.668878 |
11,334 | 3,300,197 | Hg8Na | 9 | -4.503758 | -2.174949 |
11,335 | 3,300,197 | Hg8Na | 9 | -4.522607 | -2.193799 |
11,336 | 3,296,731 | Ag6O2 | 8 | -27.003274 | 2.135573 |
11,337 | 3,296,731 | Ag6O2 | 8 | -26.983967 | 2.15488 |
11,338 | 3,289,802 | Ag4O3 | 7 | -25.780018 | 6.308398 |
11,339 | 3,289,802 | Ag4O3 | 7 | -25.746429 | 6.341987 |
11,340 | 3,293,876 | Ag2O2 | 4 | -14.768907 | 5.074056 |
11,341 | 3,293,876 | Ag2O2 | 4 | -14.768359 | 5.074604 |
11,342 | 3,292,589 | Ca5O4 | 9 | -51.000821 | -7.149323 |
11,343 | 3,292,589 | Ca5O4 | 9 | -50.942099 | -7.090601 |
11,344 | 3,297,121 | Ce3Tc9 | 12 | -110.965095 | -2.854875 |
11,345 | 3,297,121 | Ce3Tc9 | 12 | -110.961229 | -2.851008 |
11,346 | 3,296,886 | Ag6Pu2 | 8 | -44.701307 | -1.697687 |
11,347 | 3,296,886 | Ag6Pu2 | 8 | -44.523211 | -1.519592 |
11,348 | 3,292,680 | Er5N4 | 9 | -59.872019 | -1.076035 |
11,349 | 3,292,680 | Er5N4 | 9 | -59.823149 | -1.027165 |
11,350 | 3,286,062 | I13U2 | 15 | -51.253131 | 3.102767 |
11,351 | 3,286,062 | I13U2 | 15 | -51.247559 | 3.108339 |
11,352 | 3,287,889 | Br6In4 | 10 | -27.656661 | 0.414464 |
11,353 | 3,287,889 | Br6In4 | 10 | -27.63554 | 0.435585 |
11,354 | 3,298,110 | Ac8Hg2 | 10 | -34.384314 | 1.443609 |
11,355 | 3,298,110 | Ac8Hg2 | 10 | -34.384397 | 1.443527 |
11,356 | 3,289,947 | Au3Cu4 | 7 | -26.501798 | -1.659796 |
11,357 | 3,289,947 | Au3Cu4 | 7 | -26.4299 | -1.587898 |
11,358 | 3,291,669 | Au8Cu3 | 11 | -35.709753 | 1.822704 |
11,359 | 3,291,669 | Au8Cu3 | 11 | -35.632003 | 1.900454 |
11,360 | 3,294,502 | Au4Cu2 | 6 | -21.200203 | -0.561396 |
11,361 | 3,294,502 | Au4Cu2 | 6 | -21.200223 | -0.561415 |
11,362 | 3,297,286 | Au8Cu2 | 10 | -33.638357 | 0.148942 |
11,363 | 3,297,286 | Au8Cu2 | 10 | -33.608549 | 0.17875 |
11,364 | 3,297,285 | Au4Cu16 | 20 | -75.222796 | -2.151769 |
11,365 | 3,297,285 | Au4Cu16 | 20 | -74.755068 | -1.68404 |
11,366 | 3,293,197 | Au7Cu5 | 12 | -43.62 | -1.884349 |
11,367 | 3,293,197 | Au7Cu5 | 12 | -43.542214 | -1.806563 |
11,368 | 3,290,556 | Au5Cu3 | 8 | -28.951301 | -1.280212 |
11,369 | 3,290,556 | Au5Cu3 | 8 | -28.951342 | -1.280253 |
11,370 | 3,292,827 | Au6Cu5 | 11 | -40.30106 | -1.852531 |
11,371 | 3,292,827 | Au6Cu5 | 11 | -40.184108 | -1.73558 |
11,372 | 3,292,827 | Au6Cu5 | 11 | -39.977613 | -1.529084 |
11,373 | 3,292,827 | Au6Cu5 | 11 | -39.859394 | -1.410865 |
11,374 | 3,292,827 | Au6Cu5 | 11 | -39.733775 | -1.285246 |
11,375 | 3,292,053 | Au5Cu4 | 9 | -33.079895 | -1.663648 |
11,376 | 3,292,053 | Au5Cu4 | 9 | -33.021844 | -1.605597 |
11,377 | 3,288,945 | Au4Cu14 | 18 | -69.075133 | -3.494422 |
11,378 | 3,288,945 | Au4Cu14 | 18 | -68.860056 | -3.279345 |
11,379 | 3,288,945 | Au4Cu14 | 18 | -68.642016 | -3.061305 |
11,380 | 3,293,196 | Au5Cu7 | 12 | -45.423983 | -2.772259 |
11,381 | 3,293,196 | Au5Cu7 | 12 | -45.289045 | -2.637322 |
11,382 | 3,293,196 | Au5Cu7 | 12 | -45.24496 | -2.593237 |
11,383 | 3,289,483 | Au4Cu3 | 7 | -25.205666 | -0.8217 |
11,384 | 3,289,483 | Au4Cu3 | 7 | -25.075428 | -0.691461 |
11,385 | 3,289,483 | Au4Cu3 | 7 | -25.183701 | -0.799735 |
11,386 | 3,289,483 | Au4Cu3 | 7 | -25.100425 | -0.716459 |
11,387 | 3,289,483 | Au4Cu3 | 7 | -25.087748 | -0.703781 |
11,388 | 3,300,264 | Nb8V | 9 | -89.682198 | -0.525642 |
11,389 | 3,300,264 | Nb8V | 9 | -89.83177 | -0.675214 |
11,390 | 3,300,264 | Nb8V | 9 | -89.586326 | -0.429771 |
11,391 | 3,300,264 | Nb8V | 9 | -88.710968 | 0.445588 |
11,392 | 3,300,264 | Nb8V | 9 | -87.600969 | 1.555586 |
11,393 | 3,300,264 | Nb8V | 9 | -88.384405 | 0.77215 |
11,394 | 3,300,264 | Nb8V | 9 | -60.149999 | 29.006557 |
11,395 | 3,300,264 | Nb8V | 9 | -39.43817 | 49.718386 |
11,396 | 3,289,034 | Nb4V14 | 18 | -165.318601 | -1.512825 |
11,397 | 3,289,034 | Nb4V14 | 18 | -164.807782 | -1.002006 |
11,398 | 3,289,034 | Nb4V14 | 18 | -165.016047 | -1.21027 |
11,399 | 3,298,677 | Pa5Zn | 6 | -48.494376 | 5.320354 |
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