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 |
|---|---|---|---|---|---|
4,500 | 3,296,433 | Mg2Sn6 | 8 | -27.381425 | 0.605352 |
4,501 | 3,299,520 | CaLi6 | 7 | -10.02328 | 6.670128 |
4,502 | 3,299,520 | CaLi6 | 7 | -9.739157 | 6.954252 |
4,503 | 3,299,520 | CaLi6 | 7 | -9.481674 | 7.211734 |
4,504 | 3,299,520 | CaLi6 | 7 | -9.655207 | 7.038201 |
4,505 | 3,299,520 | CaLi6 | 7 | -7.639901 | 9.053507 |
4,506 | 3,299,520 | CaLi6 | 7 | -7.304327 | 9.389082 |
4,507 | 3,287,944 | Ca4Li6 | 10 | -19.40215 | 5.368131 |
4,508 | 3,287,944 | Ca4Li6 | 10 | -19.401147 | 5.369134 |
4,509 | 3,300,174 | Ca8Li | 9 | -17.675173 | 6.196673 |
4,510 | 3,300,174 | Ca8Li | 9 | -16.499876 | 7.37197 |
4,511 | 3,300,174 | Ca8Li | 9 | -15.538633 | 8.333212 |
4,512 | 3,300,174 | Ca8Li | 9 | -10.410475 | 13.461371 |
4,513 | 3,300,174 | Ca8Li | 9 | -4.912476 | 18.95937 |
4,514 | 3,300,174 | Ca8Li | 9 | -3.737974 | 20.133871 |
4,515 | 3,295,227 | CCe2 | 3 | -21.45941 | 0.22879 |
4,516 | 3,295,227 | CCe2 | 3 | -21.45235 | 0.23585 |
4,517 | 3,293,691 | C2Ce2 | 4 | -29.925136 | -0.035978 |
4,518 | 3,293,691 | C2Ce2 | 4 | -29.917735 | -0.028577 |
4,519 | 3,288,256 | Ce4F10 | 14 | -94.723528 | -16.524036 |
4,520 | 3,288,256 | Ce4F10 | 14 | -94.459853 | -16.260362 |
4,521 | 3,288,256 | Ce4F10 | 14 | -94.31502 | -16.115528 |
4,522 | 3,288,256 | Ce4F10 | 14 | -94.16427 | -15.964778 |
4,523 | 3,288,256 | Ce4F10 | 14 | -93.585991 | -15.386499 |
4,524 | 3,291,389 | Li6Na14 | 20 | -28.630999 | 8.626237 |
4,525 | 3,291,389 | Li6Na14 | 20 | -28.400451 | 8.856785 |
4,526 | 3,300,165 | LiNa8 | 9 | -12.256695 | 3.366035 |
4,527 | 3,300,165 | LiNa8 | 9 | -12.256973 | 3.365757 |
4,528 | 3,286,316 | Li13Na2 | 15 | -26.012407 | 7.645651 |
4,529 | 3,286,316 | Li13Na2 | 15 | -25.861898 | 7.79616 |
4,530 | 3,286,316 | Li13Na2 | 15 | -25.658363 | 7.999695 |
4,531 | 3,286,316 | Li13Na2 | 15 | -25.473161 | 8.184897 |
4,532 | 3,299,762 | LiNa7 | 8 | -10.916673 | 3.044906 |
4,533 | 3,299,762 | LiNa7 | 8 | -11.047499 | 2.91408 |
4,534 | 3,299,762 | LiNa7 | 8 | -10.789522 | 3.172057 |
4,535 | 3,299,762 | LiNa7 | 8 | -10.694643 | 3.266936 |
4,536 | 3,299,762 | LiNa7 | 8 | -7.364377 | 6.597202 |
4,537 | 3,299,762 | LiNa7 | 8 | -5.523352 | 8.438226 |
4,538 | 3,299,762 | LiNa7 | 8 | -4.843493 | 9.118086 |
4,539 | 3,299,763 | Li7Na | 8 | -14.41295 | 3.582839 |
4,540 | 3,299,763 | Li7Na | 8 | -14.275343 | 3.720446 |
4,541 | 3,299,607 | Li6Na | 7 | -11.925253 | 3.737016 |
4,542 | 3,299,607 | Li6Na | 7 | -11.920402 | 3.741867 |
4,543 | 3,296,170 | Li2Na6 | 8 | -11.144654 | 3.489293 |
4,544 | 3,296,170 | Li2Na6 | 8 | -11.064866 | 3.569081 |
4,545 | 3,289,281 | Sc3Zr13 | 16 | -129.476522 | 4.94097 |
4,546 | 3,289,281 | Sc3Zr13 | 16 | -129.477068 | 4.940424 |
4,547 | 3,296,175 | Sc3Zr9 | 12 | -95.85218 | 3.247096 |
4,548 | 3,296,175 | Sc3Zr9 | 12 | -95.852035 | 3.247242 |
4,549 | 3,293,624 | Sc2Zr2 | 4 | -29.702907 | 1.045062 |
4,550 | 3,293,624 | Sc2Zr2 | 4 | -29.697972 | 1.049998 |
4,551 | 3,296,115 | Sc6Zr2 | 8 | -55.13741 | 1.788282 |
4,552 | 3,296,115 | Sc6Zr2 | 8 | -55.12258 | 1.803113 |
4,553 | 3,292,672 | Sc4Zr5 | 9 | -67.808578 | 2.516914 |
4,554 | 3,292,672 | Sc4Zr5 | 9 | -67.799043 | 2.526449 |
4,555 | 3,297,328 | Ni16Sb4 | 20 | -100.764068 | 7.709751 |
4,556 | 3,297,328 | Ni16Sb4 | 20 | -100.484542 | 7.989277 |
4,557 | 3,297,328 | Ni16Sb4 | 20 | -100.239349 | 8.23447 |
4,558 | 3,291,692 | Ni8Sb3 | 11 | -56.452357 | 2.165931 |
4,559 | 3,291,692 | Ni8Sb3 | 11 | -56.301043 | 2.317246 |
4,560 | 3,291,692 | Ni8Sb3 | 11 | -56.218298 | 2.39999 |
4,561 | 3,297,138 | N2V6 | 8 | -75.122094 | -3.864922 |
4,562 | 3,297,138 | N2V6 | 8 | -75.109141 | -3.851968 |
4,563 | 3,297,084 | S6V2 | 8 | -46.375112 | 4.049131 |
4,564 | 3,297,084 | S6V2 | 8 | -46.326061 | 4.098182 |
4,565 | 3,293,208 | S7V5 | 12 | -83.809976 | -1.430581 |
4,566 | 3,293,208 | S7V5 | 12 | -83.684427 | -1.305032 |
4,567 | 3,293,208 | S7V5 | 12 | -83.544043 | -1.164648 |
4,568 | 3,293,208 | S7V5 | 12 | -83.422985 | -1.04359 |
4,569 | 3,293,208 | S7V5 | 12 | -83.347137 | -0.967743 |
4,570 | 3,296,859 | S2V6 | 8 | -65.963972 | -2.053669 |
4,571 | 3,296,859 | S2V6 | 8 | -65.945165 | -2.034862 |
4,572 | 3,294,187 | S2V2 | 4 | -28.456986 | 0.12665 |
4,573 | 3,294,187 | S2V2 | 4 | -28.426183 | 0.157454 |
4,574 | 3,297,782 | Cl8Pb2 | 10 | -28.148681 | 5.549861 |
4,575 | 3,297,782 | Cl8Pb2 | 10 | -28.114577 | 5.583964 |
4,576 | 3,288,719 | Cl10Pb4 | 14 | -46.135957 | 1.31373 |
4,577 | 3,288,719 | Cl10Pb4 | 14 | -45.986491 | 1.463195 |
4,578 | 3,288,719 | Cl10Pb4 | 14 | -45.781286 | 1.6684 |
4,579 | 3,288,719 | Cl10Pb4 | 14 | -45.641202 | 1.808484 |
4,580 | 3,288,719 | Cl10Pb4 | 14 | -45.607506 | 1.84218 |
4,581 | 3,294,015 | O4Pb4 | 8 | -43.229583 | 1.364486 |
4,582 | 3,294,015 | O4Pb4 | 8 | -43.141546 | 1.452523 |
4,583 | 3,294,015 | O4Pb4 | 8 | -43.081931 | 1.512138 |
4,584 | 3,292,283 | O5Pb4 | 9 | -47.591183 | 4.600397 |
4,585 | 3,292,283 | O5Pb4 | 9 | -47.494138 | 4.697442 |
4,586 | 3,292,283 | O5Pb4 | 9 | -47.372954 | 4.818626 |
4,587 | 3,292,283 | O5Pb4 | 9 | -47.281295 | 4.910285 |
4,588 | 3,292,283 | O5Pb4 | 9 | -47.199127 | 4.992453 |
4,589 | 3,298,747 | Ba10Mg2 | 12 | -21.426297 | 8.453506 |
4,590 | 3,298,747 | Ba10Mg2 | 12 | -21.419131 | 8.460673 |
4,591 | 3,295,429 | C4Ce2 | 6 | -49.79979 | -3.508715 |
4,592 | 3,295,429 | C4Ce2 | 6 | -49.79496 | -3.503885 |
4,593 | 3,295,742 | Nb4Sn2 | 6 | -47.793961 | 0.538983 |
4,594 | 3,295,742 | Nb4Sn2 | 6 | -47.79181 | 0.541134 |
4,595 | 3,296,517 | B4Rh12 | 16 | -116.306303 | 4.304118 |
4,596 | 3,296,517 | B4Rh12 | 16 | -116.305971 | 4.30445 |
4,597 | 3,299,680 | Cd7Li | 8 | -8.945044 | -0.944992 |
4,598 | 3,299,680 | Cd7Li | 8 | -8.891914 | -0.891862 |
4,599 | 3,299,569 | CdLi6 | 7 | -12.563123 | 2.247499 |
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