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 |
|---|---|---|---|---|---|
3,700 | 3,298,874 | Nb5Ti | 6 | -58.202843 | 0.35883 |
3,701 | 3,293,824 | Nb2Ti2 | 4 | -35.569721 | 1.228736 |
3,702 | 3,293,824 | Nb2Ti2 | 4 | -35.568629 | 1.229827 |
3,703 | 3,296,481 | Nb12Si4 | 16 | -149.291112 | -4.821788 |
3,704 | 3,296,481 | Nb12Si4 | 16 | -149.287411 | -4.818086 |
3,705 | 3,288,105 | Nb2Ti3 | 5 | -43.512052 | 1.645022 |
3,706 | 3,288,105 | Nb2Ti3 | 5 | -43.509195 | 1.647879 |
3,707 | 3,286,234 | Nb13Ti2 | 15 | -135.223802 | 12.021377 |
3,708 | 3,286,234 | Nb13Ti2 | 15 | -135.224549 | 12.02063 |
3,709 | 3,292,410 | Al5Nb4 | 9 | -58.670993 | 2.178253 |
3,710 | 3,292,410 | Al5Nb4 | 9 | -58.670397 | 2.178849 |
3,711 | 3,287,364 | Al3Nb2 | 5 | -32.868967 | -0.375663 |
3,712 | 3,287,364 | Al3Nb2 | 5 | -32.868675 | -0.375372 |
3,713 | 3,287,874 | Al8Nb12 | 20 | -151.469384 | 2.116833 |
3,714 | 3,287,874 | Al8Nb12 | 20 | -151.466997 | 2.11922 |
3,715 | 3,291,310 | Nb14Ti6 | 20 | -183.986502 | 6.733758 |
3,716 | 3,291,310 | Nb14Ti6 | 20 | -184.507261 | 6.212998 |
3,717 | 3,291,310 | Nb14Ti6 | 20 | -175.179909 | 15.54035 |
3,718 | 3,291,310 | Nb14Ti6 | 20 | -146.299513 | 44.420746 |
3,719 | 3,289,241 | Ni13U3 | 16 | -110.578453 | -0.877353 |
3,720 | 3,289,241 | Ni13U3 | 16 | -110.577998 | -0.876898 |
3,721 | 3,297,102 | Ni9U3 | 12 | -88.831239 | -1.867215 |
3,722 | 3,297,102 | Ni9U3 | 12 | -88.549089 | -1.585065 |
3,723 | 3,297,102 | Ni9U3 | 12 | -88.545696 | -1.581672 |
3,724 | 3,299,293 | MnTi5 | 6 | -48.915104 | 1.454743 |
3,725 | 3,299,293 | MnTi5 | 6 | -49.020185 | 1.349662 |
3,726 | 3,299,293 | MnTi5 | 6 | -48.950833 | 1.419014 |
3,727 | 3,299,293 | MnTi5 | 6 | -48.812132 | 1.557714 |
3,728 | 3,299,293 | MnTi5 | 6 | -48.671052 | 1.698794 |
3,729 | 3,299,293 | MnTi5 | 6 | -48.209764 | 2.160082 |
3,730 | 3,299,293 | MnTi5 | 6 | -48.571916 | 1.79793 |
3,731 | 3,299,293 | MnTi5 | 6 | -48.313452 | 2.056394 |
3,732 | 3,299,293 | MnTi5 | 6 | -48.235614 | 2.134232 |
3,733 | 3,299,293 | MnTi5 | 6 | -47.654411 | 2.715435 |
3,734 | 3,299,293 | MnTi5 | 6 | -46.531492 | 3.838355 |
3,735 | 3,299,293 | MnTi5 | 6 | -3.942375 | 46.427471 |
3,736 | 3,299,293 | MnTi5 | 6 | -44.730827 | 5.63902 |
3,737 | 3,299,293 | MnTi5 | 6 | -35.376535 | 14.993311 |
3,738 | 3,299,293 | MnTi5 | 6 | -27.548847 | 22.821 |
3,739 | 3,295,031 | O4Se2 | 6 | -29.547845 | 10.468315 |
3,740 | 3,295,031 | O4Se2 | 6 | -29.487479 | 10.528681 |
3,741 | 3,295,031 | O4Se2 | 6 | -29.379166 | 10.636995 |
3,742 | 3,295,031 | O4Se2 | 6 | -29.297846 | 10.718314 |
3,743 | 3,295,031 | O4Se2 | 6 | -29.228954 | 10.787207 |
3,744 | 3,295,031 | O4Se2 | 6 | -29.186674 | 10.829487 |
3,745 | 3,297,018 | Mn2Ti6 | 8 | -65.900533 | 1.404691 |
3,746 | 3,297,018 | Mn2Ti6 | 8 | -66.072542 | 1.232682 |
3,747 | 3,297,018 | Mn2Ti6 | 8 | -65.905978 | 1.399247 |
3,748 | 3,297,018 | Mn2Ti6 | 8 | -65.536213 | 1.769011 |
3,749 | 3,297,018 | Mn2Ti6 | 8 | -65.289566 | 2.015658 |
3,750 | 3,297,018 | Mn2Ti6 | 8 | -65.200074 | 2.10515 |
3,751 | 3,297,018 | Mn2Ti6 | 8 | -64.274831 | 3.030394 |
3,752 | 3,297,018 | Mn2Ti6 | 8 | -63.003024 | 4.302201 |
3,753 | 3,297,018 | Mn2Ti6 | 8 | -62.421401 | 4.883823 |
3,754 | 3,297,018 | Mn2Ti6 | 8 | -62.016944 | 5.28828 |
3,755 | 3,297,018 | Mn2Ti6 | 8 | -62.446134 | 4.85909 |
3,756 | 3,297,018 | Mn2Ti6 | 8 | -61.950438 | 5.354787 |
3,757 | 3,297,018 | Mn2Ti6 | 8 | -61.554805 | 5.75042 |
3,758 | 3,297,018 | Mn2Ti6 | 8 | -61.402878 | 5.902346 |
3,759 | 3,297,018 | Mn2Ti6 | 8 | -60.617033 | 6.688192 |
3,760 | 3,297,018 | Mn2Ti6 | 8 | -60.389726 | 6.915498 |
3,761 | 3,297,018 | Mn2Ti6 | 8 | -59.22396 | 8.081264 |
3,762 | 3,297,018 | Mn2Ti6 | 8 | -58.767537 | 8.537687 |
3,763 | 3,297,018 | Mn2Ti6 | 8 | -52.667569 | 14.637655 |
3,764 | 3,297,018 | Mn2Ti6 | 8 | -1.687171 | 65.618054 |
3,765 | 3,297,018 | Mn2Ti6 | 8 | -50.298411 | 17.006813 |
3,766 | 3,297,018 | Mn2Ti6 | 8 | -40.434651 | 26.870574 |
3,767 | 3,297,100 | Mn9Ti3 | 12 | -107.593355 | -5.326657 |
3,768 | 3,297,100 | Mn9Ti3 | 12 | -107.593184 | -5.326486 |
3,769 | 3,287,970 | Cu4O6 | 10 | -49.304593 | 11.261106 |
3,770 | 3,287,970 | Cu4O6 | 10 | -49.170034 | 11.395665 |
3,771 | 3,291,085 | Cu7Li3 | 10 | -32.447463 | 0.769206 |
3,772 | 3,291,085 | Cu7Li3 | 10 | -32.123888 | 1.092781 |
3,773 | 3,294,810 | Cu2Li4 | 6 | -16.014729 | 0.809667 |
3,774 | 3,294,810 | Cu2Li4 | 6 | -15.930019 | 0.894377 |
3,775 | 3,289,223 | Cu13Li3 | 16 | -59.058699 | -3.371079 |
3,776 | 3,289,223 | Cu13Li3 | 16 | -58.546765 | -2.859144 |
3,777 | 3,298,634 | CuLi5 | 6 | -13.607213 | 1.805544 |
3,778 | 3,298,634 | CuLi5 | 6 | -13.572526 | 1.840231 |
3,779 | 3,296,162 | Cu6Li2 | 8 | -28.696287 | -1.558296 |
3,780 | 3,296,162 | Cu6Li2 | 8 | -28.582931 | -1.44494 |
3,781 | 3,296,162 | Cu6Li2 | 8 | -28.294715 | -1.156724 |
3,782 | 3,287,763 | Cu4Li6 | 10 | -27.790164 | 1.191588 |
3,783 | 3,287,763 | Cu4Li6 | 10 | -27.603546 | 1.378206 |
3,784 | 3,297,901 | Cu2Li8 | 10 | -23.209384 | 2.94909 |
3,785 | 3,297,901 | Cu2Li8 | 10 | -23.129116 | 3.029358 |
3,786 | 3,287,402 | Cu3Li2 | 5 | -16.377427 | -0.474912 |
3,787 | 3,287,402 | Cu3Li2 | 5 | -16.247853 | -0.345338 |
3,788 | 3,298,903 | Cu10Mn2 | 12 | -58.743501 | -4.138394 |
3,789 | 3,298,903 | Cu10Mn2 | 12 | -58.427831 | -3.822724 |
3,790 | 3,298,903 | Cu10Mn2 | 12 | -57.955642 | -3.350535 |
3,791 | 3,291,905 | Pm3Tm8 | 11 | -43.531562 | 5.712173 |
3,792 | 3,291,905 | Pm3Tm8 | 11 | -43.524532 | 5.719202 |
3,793 | 3,291,986 | Si4V5 | 9 | -70.635496 | -2.495173 |
3,794 | 3,291,986 | Si4V5 | 9 | -70.542297 | -2.401974 |
3,795 | 3,291,986 | Si4V5 | 9 | -70.559861 | -2.419538 |
3,796 | 3,294,448 | DyFe12 | 13 | -106.26246 | -8.276514 |
3,797 | 3,294,448 | DyFe12 | 13 | -106.26552 | -8.279574 |
3,798 | 3,297,806 | FeTi4 | 5 | -40.752764 | 0.473361 |
3,799 | 3,297,806 | FeTi4 | 5 | -40.750157 | 0.475968 |
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