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 |
|---|---|---|---|---|---|
4,300 | 3,291,322 | Pm14Ru6 | 20 | -126.54791 | -4.753541 |
4,301 | 3,291,322 | Pm14Ru6 | 20 | -126.538013 | -4.743644 |
4,302 | 3,300,073 | DyY8 | 9 | -56.055455 | -0.374599 |
4,303 | 3,300,073 | DyY8 | 9 | -56.230424 | -0.549568 |
4,304 | 3,300,073 | DyY8 | 9 | -56.109412 | -0.428555 |
4,305 | 3,300,073 | DyY8 | 9 | -55.828172 | -0.147316 |
4,306 | 3,300,073 | DyY8 | 9 | -54.089257 | 1.591599 |
4,307 | 3,300,073 | DyY8 | 9 | -9.243924 | 46.436933 |
4,308 | 3,300,073 | DyY8 | 9 | -50.704959 | 4.975897 |
4,309 | 3,300,073 | DyY8 | 9 | -36.392646 | 19.28821 |
4,310 | 3,300,073 | DyY8 | 9 | -25.969143 | 29.711714 |
4,311 | 3,295,247 | As3Se6 | 9 | -34.804427 | 9.491062 |
4,312 | 3,295,247 | As3Se6 | 9 | -34.796942 | 9.498548 |
4,313 | 3,294,016 | Sb4Se4 | 8 | -29.64891 | 7.128839 |
4,314 | 3,294,016 | Sb4Se4 | 8 | -29.644521 | 7.133228 |
4,315 | 3,286,283 | Cu2V13 | 15 | -116.802876 | 5.499106 |
4,316 | 3,286,283 | Cu2V13 | 15 | -116.762056 | 5.539926 |
4,317 | 3,296,273 | Br6Pm2 | 8 | -34.554458 | -7.896263 |
4,318 | 3,296,273 | Br6Pm2 | 8 | -34.471779 | -7.813584 |
4,319 | 3,296,651 | P4Zr12 | 16 | -137.512835 | -7.101783 |
4,320 | 3,296,651 | P4Zr12 | 16 | -137.511533 | -7.10048 |
4,321 | 3,288,081 | Mg3Zr2 | 5 | -21.740082 | 1.131945 |
4,322 | 3,288,081 | Mg3Zr2 | 5 | -21.730492 | 1.141535 |
4,323 | 3,300,113 | Ag8Zn | 9 | -23.820581 | -3.931163 |
4,324 | 3,300,113 | Ag8Zn | 9 | -23.825837 | -3.936419 |
4,325 | 3,290,137 | C3Zr4 | 7 | -66.575617 | -6.654526 |
4,326 | 3,290,137 | C3Zr4 | 7 | -66.574648 | -6.653558 |
4,327 | 3,299,294 | ReTi5 | 6 | -52.434145 | 0.817738 |
4,328 | 3,299,294 | ReTi5 | 6 | -52.636873 | 0.61501 |
4,329 | 3,299,294 | ReTi5 | 6 | -52.571773 | 0.68011 |
4,330 | 3,299,294 | ReTi5 | 6 | -52.470254 | 0.781629 |
4,331 | 3,299,294 | ReTi5 | 6 | -52.360195 | 0.891687 |
4,332 | 3,299,294 | ReTi5 | 6 | -51.600067 | 1.651816 |
4,333 | 3,299,294 | ReTi5 | 6 | -52.553108 | 0.698775 |
4,334 | 3,299,294 | ReTi5 | 6 | -52.441459 | 0.810423 |
4,335 | 3,299,294 | ReTi5 | 6 | -52.019517 | 1.232365 |
4,336 | 3,299,294 | ReTi5 | 6 | -52.318219 | 0.933663 |
4,337 | 3,299,294 | ReTi5 | 6 | -39.076376 | 14.175507 |
4,338 | 3,299,294 | ReTi5 | 6 | -5.325132 | 47.92675 |
4,339 | 3,299,294 | ReTi5 | 6 | -34.665842 | 18.58604 |
4,340 | 3,299,294 | ReTi5 | 6 | -25.573293 | 27.67859 |
4,341 | 3,292,268 | Ge4Se5 | 9 | -37.371883 | 6.92286 |
4,342 | 3,292,268 | Ge4Se5 | 9 | -37.371654 | 6.923089 |
4,343 | 3,285,651 | Hf13Pt2 | 15 | -145.204539 | -0.206034 |
4,344 | 3,285,651 | Hf13Pt2 | 15 | -145.196001 | -0.197496 |
4,345 | 3,291,312 | Re6Ti14 | 20 | -187.050065 | -1.276645 |
4,346 | 3,291,312 | Re6Ti14 | 20 | -186.770881 | -0.997461 |
4,347 | 3,291,312 | Re6Ti14 | 20 | -187.050938 | -1.277518 |
4,348 | 3,291,312 | Re6Ti14 | 20 | -187.044021 | -1.270601 |
4,349 | 3,297,823 | Hf8Pt2 | 10 | -94.689249 | -0.38036 |
4,350 | 3,297,823 | Hf8Pt2 | 10 | -94.681611 | -0.372722 |
4,351 | 3,298,237 | Ca8Cu2 | 10 | -24.286088 | 4.742556 |
4,352 | 3,298,237 | Ca8Cu2 | 10 | -24.240612 | 4.788031 |
4,353 | 3,295,970 | Nb8Zr4 | 12 | -114.600075 | 1.04303 |
4,354 | 3,295,970 | Nb8Zr4 | 12 | -114.599605 | 1.0435 |
4,355 | 3,298,188 | F8Nb2 | 10 | -62.788783 | -1.727553 |
4,356 | 3,298,188 | F8Nb2 | 10 | -62.687561 | -1.626332 |
4,357 | 3,298,188 | F8Nb2 | 10 | -62.585659 | -1.52443 |
4,358 | 3,298,188 | F8Nb2 | 10 | -62.321103 | -1.259873 |
4,359 | 3,298,188 | F8Nb2 | 10 | -62.09843 | -1.037201 |
4,360 | 3,298,188 | F8Nb2 | 10 | -61.866462 | -0.805233 |
4,361 | 3,298,188 | F8Nb2 | 10 | -61.645928 | -0.584698 |
4,362 | 3,298,188 | F8Nb2 | 10 | -61.569296 | -0.508067 |
4,363 | 3,286,427 | Cu17Mg2 | 19 | -72.723661 | -5.580686 |
4,364 | 3,286,427 | Cu17Mg2 | 19 | -72.116798 | -4.973822 |
4,365 | 3,286,350 | Nb13Zr2 | 15 | -135.917909 | 12.269143 |
4,366 | 3,286,350 | Nb13Zr2 | 15 | -135.917229 | 12.269823 |
4,367 | 3,294,099 | Nb2Zr2 | 4 | -37.106267 | 0.634063 |
4,368 | 3,294,099 | Nb2Zr2 | 4 | -37.219445 | 0.520885 |
4,369 | 3,294,099 | Nb2Zr2 | 4 | -37.173528 | 0.566802 |
4,370 | 3,294,099 | Nb2Zr2 | 4 | -37.130143 | 0.610187 |
4,371 | 3,294,099 | Nb2Zr2 | 4 | -37.087201 | 0.653129 |
4,372 | 3,294,099 | Nb2Zr2 | 4 | -37.038937 | 0.701393 |
4,373 | 3,294,099 | Nb2Zr2 | 4 | -36.951012 | 0.789318 |
4,374 | 3,294,099 | Nb2Zr2 | 4 | -36.87295 | 0.86738 |
4,375 | 3,294,099 | Nb2Zr2 | 4 | -36.767765 | 0.972565 |
4,376 | 3,294,099 | Nb2Zr2 | 4 | -36.708152 | 1.032178 |
4,377 | 3,294,099 | Nb2Zr2 | 4 | -36.615221 | 1.125109 |
4,378 | 3,294,099 | Nb2Zr2 | 4 | -36.345379 | 1.394951 |
4,379 | 3,294,099 | Nb2Zr2 | 4 | -35.364822 | 2.375508 |
4,380 | 3,294,099 | Nb2Zr2 | 4 | -32.684454 | 5.055876 |
4,381 | 3,294,099 | Nb2Zr2 | 4 | -28.770935 | 8.969395 |
4,382 | 3,294,099 | Nb2Zr2 | 4 | -26.728431 | 11.011899 |
4,383 | 3,294,099 | Nb2Zr2 | 4 | -27.157367 | 10.582963 |
4,384 | 3,294,099 | Nb2Zr2 | 4 | -17.31911 | 20.42122 |
4,385 | 3,294,536 | Na2Sr4 | 6 | -8.677754 | 3.975748 |
4,386 | 3,294,536 | Na2Sr4 | 6 | -8.652932 | 4.00057 |
4,387 | 3,299,077 | Cu2Mg10 | 12 | -24.279396 | 0.587319 |
4,388 | 3,299,077 | Cu2Mg10 | 12 | -24.243935 | 0.622781 |
4,389 | 3,294,118 | Ca4Sn4 | 8 | -29.086824 | -1.976662 |
4,390 | 3,294,118 | Ca4Sn4 | 8 | -29.0885 | -1.978339 |
4,391 | 3,290,959 | Ca10Sn6 | 16 | -54.030728 | -2.596323 |
4,392 | 3,290,959 | Ca10Sn6 | 16 | -54.031271 | -2.596866 |
4,393 | 3,294,475 | Pr4Y2 | 6 | -31.877731 | -0.210935 |
4,394 | 3,294,475 | Pr4Y2 | 6 | -31.876624 | -0.209828 |
4,395 | 3,294,363 | Au12Th | 13 | -39.352521 | 7.779838 |
4,396 | 3,294,363 | Au12Th | 13 | -39.356159 | 7.7762 |
4,397 | 3,289,532 | Au3Th4 | 7 | -41.982018 | -1.373102 |
4,398 | 3,289,532 | Au3Th4 | 7 | -41.982656 | -1.37374 |
4,399 | 3,287,657 | Au12Th8 | 20 | -108.030043 | -7.089476 |
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