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 |
|---|---|---|---|---|---|
8,500 | 3,297,935 | Nd8Ni2 | 10 | -49.87677 | -0.659392 |
8,501 | 3,292,612 | Mg5Sc4 | 9 | -33.083852 | 1.78207 |
8,502 | 3,292,612 | Mg5Sc4 | 9 | -33.067131 | 1.798791 |
8,503 | 3,286,326 | Mg13Sc2 | 15 | -29.087899 | 6.59028 |
8,504 | 3,286,326 | Mg13Sc2 | 15 | -29.016597 | 6.661582 |
8,505 | 3,291,233 | Mg7Sc3 | 10 | -30.433319 | 1.363452 |
8,506 | 3,291,233 | Mg7Sc3 | 10 | -30.365949 | 1.430822 |
8,507 | 3,287,451 | Mg12Sc8 | 20 | -68.383266 | 4.823858 |
8,508 | 3,287,451 | Mg12Sc8 | 20 | -68.337701 | 4.869423 |
8,509 | 3,298,008 | MgSc4 | 5 | -26.901212 | 1.014151 |
8,510 | 3,298,008 | MgSc4 | 5 | -26.901169 | 1.014194 |
8,511 | 3,298,404 | Mg4Sc | 5 | -12.802468 | 0.692522 |
8,512 | 3,298,404 | Mg4Sc | 5 | -12.782981 | 0.712009 |
8,513 | 3,290,710 | Ni3Pd5 | 8 | -43.184327 | 1.572264 |
8,514 | 3,290,710 | Ni3Pd5 | 8 | -43.181694 | 1.574896 |
8,515 | 3,289,698 | Mg6Sc8 | 14 | -52.737531 | 10.043754 |
8,516 | 3,289,698 | Mg6Sc8 | 14 | -52.716752 | 10.064533 |
8,517 | 3,286,993 | Nb6W4 | 10 | -109.166153 | -2.282912 |
8,518 | 3,286,993 | Nb6W4 | 10 | -109.165881 | -2.282641 |
8,519 | 3,291,042 | Er6S10 | 16 | -97.831422 | -16.515941 |
8,520 | 3,291,042 | Er6S10 | 16 | -97.829266 | -16.513784 |
8,521 | 3,288,257 | Er4F10 | 14 | -88.801045 | -19.766727 |
8,522 | 3,288,257 | Er4F10 | 14 | -88.658768 | -19.62445 |
8,523 | 3,288,257 | Er4F10 | 14 | -88.489881 | -19.455562 |
8,524 | 3,288,257 | Er4F10 | 14 | -88.208965 | -19.174646 |
8,525 | 3,294,179 | Bi4Cd4 | 8 | -18.394757 | 0.670483 |
8,526 | 3,294,179 | Bi4Cd4 | 8 | -18.393783 | 0.671457 |
8,527 | 3,288,306 | Bi4Cd10 | 14 | -23.944056 | -0.021788 |
8,528 | 3,288,306 | Bi4Cd10 | 14 | -23.848908 | 0.073359 |
8,529 | 3,286,260 | Bi2Cd13 | 15 | -17.792068 | 0.645102 |
8,530 | 3,286,260 | Bi2Cd13 | 15 | -17.616064 | 0.821107 |
8,531 | 3,286,410 | Bi2Cd17 | 19 | -22.095813 | -0.420624 |
8,532 | 3,286,410 | Bi2Cd17 | 19 | -21.995327 | -0.320138 |
8,533 | 3,295,932 | Bi4Cd8 | 12 | -22.061513 | 0.241745 |
8,534 | 3,295,932 | Bi4Cd8 | 12 | -22.031764 | 0.271495 |
8,535 | 3,287,480 | Bi4Cd6 | 10 | -20.670147 | 0.014103 |
8,536 | 3,287,480 | Bi4Cd6 | 10 | -20.565952 | 0.118297 |
8,537 | 3,287,480 | Bi4Cd6 | 10 | -20.509621 | 0.174628 |
8,538 | 3,299,684 | BiCd7 | 8 | -9.656206 | -0.032869 |
8,539 | 3,299,684 | BiCd7 | 8 | -10.032129 | -0.408792 |
8,540 | 3,299,684 | BiCd7 | 8 | -9.945438 | -0.3221 |
8,541 | 3,299,684 | BiCd7 | 8 | -9.608897 | 0.014441 |
8,542 | 3,299,684 | BiCd7 | 8 | -9.289645 | 0.333693 |
8,543 | 3,299,684 | BiCd7 | 8 | -8.760255 | 0.863083 |
8,544 | 3,299,684 | BiCd7 | 8 | -8.679375 | 0.943963 |
8,545 | 3,299,684 | BiCd7 | 8 | -4.496811 | 5.126527 |
8,546 | 3,299,684 | BiCd7 | 8 | -3.57249 | 6.050848 |
8,547 | 3,299,684 | BiCd7 | 8 | -3.215539 | 6.407799 |
8,548 | 3,299,684 | BiCd7 | 8 | -3.122213 | 6.501124 |
8,549 | 3,294,184 | Se2V2 | 4 | -26.232248 | 1.057201 |
8,550 | 3,294,184 | Se2V2 | 4 | -26.197982 | 1.091468 |
8,551 | 3,292,807 | Se6V5 | 11 | -71.954788 | 1.081895 |
8,552 | 3,292,807 | Se6V5 | 11 | -72.268716 | 0.767967 |
8,553 | 3,292,807 | Se6V5 | 11 | -72.151086 | 0.885597 |
8,554 | 3,292,807 | Se6V5 | 11 | -71.929181 | 1.107502 |
8,555 | 3,292,807 | Se6V5 | 11 | -71.776621 | 1.260062 |
8,556 | 3,292,807 | Se6V5 | 11 | -71.561137 | 1.475546 |
8,557 | 3,292,807 | Se6V5 | 11 | -71.201879 | 1.834804 |
8,558 | 3,298,705 | CaNa5 | 6 | -8.248175 | 2.749872 |
8,559 | 3,298,705 | CaNa5 | 6 | -8.200736 | 2.797311 |
8,560 | 3,287,294 | N2Zr3 | 5 | -49.236945 | -4.481111 |
8,561 | 3,287,294 | N2Zr3 | 5 | -49.23193 | -4.476096 |
8,562 | 3,290,159 | N3Zr4 | 7 | -69.349293 | -6.630318 |
8,563 | 3,290,159 | N3Zr4 | 7 | -69.341302 | -6.622327 |
8,564 | 3,293,980 | Hf6Mo6 | 12 | -125.533111 | -5.980879 |
8,565 | 3,293,980 | Hf6Mo6 | 12 | -125.528774 | -5.976542 |
8,566 | 3,296,683 | N4Zr12 | 16 | -149.697288 | -7.208295 |
8,567 | 3,296,683 | N4Zr12 | 16 | -149.337789 | -6.848796 |
8,568 | 3,296,683 | N4Zr12 | 16 | -149.066299 | -6.577306 |
8,569 | 3,296,683 | N4Zr12 | 16 | -148.826732 | -6.33774 |
8,570 | 3,296,683 | N4Zr12 | 16 | -148.573587 | -6.084594 |
8,571 | 3,296,683 | N4Zr12 | 16 | -148.226955 | -5.737962 |
8,572 | 3,296,683 | N4Zr12 | 16 | -147.867785 | -5.378793 |
8,573 | 3,296,683 | N4Zr12 | 16 | -147.568494 | -5.079501 |
8,574 | 3,296,683 | N4Zr12 | 16 | -147.10285 | -4.613857 |
8,575 | 3,296,683 | N4Zr12 | 16 | -146.650132 | -4.16114 |
8,576 | 3,296,683 | N4Zr12 | 16 | -146.472639 | -3.983646 |
8,577 | 3,296,683 | N4Zr12 | 16 | -146.216502 | -3.727509 |
8,578 | 3,296,683 | N4Zr12 | 16 | -146.037542 | -3.54855 |
8,579 | 3,296,683 | N4Zr12 | 16 | -145.803546 | -3.314553 |
8,580 | 3,296,683 | N4Zr12 | 16 | -145.553552 | -3.06456 |
8,581 | 3,296,683 | N4Zr12 | 16 | -145.258379 | -2.769386 |
8,582 | 3,296,683 | N4Zr12 | 16 | -145.020586 | -2.531594 |
8,583 | 3,296,683 | N4Zr12 | 16 | -144.858354 | -2.369362 |
8,584 | 3,296,683 | N4Zr12 | 16 | -144.653433 | -2.164441 |
8,585 | 3,296,683 | N4Zr12 | 16 | -144.464245 | -1.975252 |
8,586 | 3,296,683 | N4Zr12 | 16 | -144.26079 | -1.771797 |
8,587 | 3,296,683 | N4Zr12 | 16 | -144.012284 | -1.523291 |
8,588 | 3,296,683 | N4Zr12 | 16 | -143.755133 | -1.26614 |
8,589 | 3,296,683 | N4Zr12 | 16 | -143.411734 | -0.922741 |
8,590 | 3,296,683 | N4Zr12 | 16 | -143.068758 | -0.579765 |
8,591 | 3,296,683 | N4Zr12 | 16 | -142.555764 | -0.066772 |
8,592 | 3,296,683 | N4Zr12 | 16 | -142.285318 | 0.203674 |
8,593 | 3,296,683 | N4Zr12 | 16 | -141.816554 | 0.672438 |
8,594 | 3,296,683 | N4Zr12 | 16 | -141.627076 | 0.861917 |
8,595 | 3,296,683 | N4Zr12 | 16 | -141.420737 | 1.068256 |
8,596 | 3,296,683 | N4Zr12 | 16 | -141.257061 | 1.231932 |
8,597 | 3,296,683 | N4Zr12 | 16 | -141.240025 | 1.248968 |
8,598 | 3,286,578 | Co17Fe2 | 19 | -134.232777 | -4.227739 |
8,599 | 3,286,578 | Co17Fe2 | 19 | -134.021753 | -4.016715 |
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