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 |
|---|---|---|---|---|---|
6,700 | 3,296,003 | Fe8Re4 | 12 | -117.587877 | -9.419443 |
6,701 | 3,296,003 | Fe8Re4 | 12 | -117.191037 | -9.022602 |
6,702 | 3,296,003 | Fe8Re4 | 12 | -117.405909 | -9.237474 |
6,703 | 3,292,393 | Pr5Tl4 | 9 | -34.853119 | -2.767823 |
6,704 | 3,292,393 | Pr5Tl4 | 9 | -34.839637 | -2.754341 |
6,705 | 3,289,208 | Cd13Tl3 | 16 | -18.336956 | -1.438269 |
6,706 | 3,289,208 | Cd13Tl3 | 16 | -18.266117 | -1.36743 |
6,707 | 3,296,831 | B2Co6 | 8 | -57.30672 | -2.942706 |
6,708 | 3,296,831 | B2Co6 | 8 | -57.264474 | -2.90046 |
6,709 | 3,288,206 | Br10La4 | 14 | -62.18734 | -13.077129 |
6,710 | 3,288,206 | Br10La4 | 14 | -62.181623 | -13.071412 |
6,711 | 3,295,258 | Br2La | 3 | -13.493673 | -2.6417 |
6,712 | 3,295,258 | Br2La | 3 | -13.476824 | -2.624851 |
6,713 | 3,288,375 | S4Zr10 | 14 | -114.474294 | -4.338149 |
6,714 | 3,288,375 | S4Zr10 | 14 | -114.471344 | -4.335199 |
6,715 | 3,297,086 | S6Zr2 | 8 | -50.003973 | 0.416045 |
6,716 | 3,297,086 | S6Zr2 | 8 | -50.001476 | 0.418541 |
6,717 | 3,294,812 | S4Zr2 | 6 | -42.013504 | -2.513789 |
6,718 | 3,294,812 | S4Zr2 | 6 | -41.915739 | -2.416025 |
6,719 | 3,294,812 | S4Zr2 | 6 | -32.00354 | 7.496175 |
6,720 | 3,294,812 | S4Zr2 | 6 | -27.831909 | 11.667805 |
6,721 | 3,294,812 | S4Zr2 | 6 | -19.360418 | 20.139296 |
6,722 | 3,292,654 | Cu4Pt5 | 9 | -47.604402 | 0.389996 |
6,723 | 3,292,654 | Cu4Pt5 | 9 | -47.504988 | 0.48941 |
6,724 | 3,292,654 | Cu4Pt5 | 9 | -47.559071 | 0.435326 |
6,725 | 3,293,139 | Cu7Pt5 | 12 | -59.816005 | -0.586132 |
6,726 | 3,293,139 | Cu7Pt5 | 12 | -59.647192 | -0.417319 |
6,727 | 3,293,139 | Cu7Pt5 | 12 | -59.697518 | -0.467645 |
6,728 | 3,289,909 | Cu8Pt6 | 14 | -70.676744 | -1.098959 |
6,729 | 3,289,909 | Cu8Pt6 | 14 | -70.512223 | -0.934439 |
6,730 | 3,291,117 | Cu7Pt3 | 10 | -48.291499 | -2.267131 |
6,731 | 3,291,117 | Cu7Pt3 | 10 | -48.137669 | -2.113301 |
6,732 | 3,291,117 | Cu7Pt3 | 10 | -48.153755 | -2.129387 |
6,733 | 3,292,728 | Cu5Pt6 | 11 | -56.972788 | 1.369521 |
6,734 | 3,292,728 | Cu5Pt6 | 11 | -56.844158 | 1.498151 |
6,735 | 3,292,728 | Cu5Pt6 | 11 | -56.901576 | 1.440733 |
6,736 | 3,290,178 | Cu6Pt8 | 14 | -73.985896 | 1.307077 |
6,737 | 3,290,178 | Cu6Pt8 | 14 | -73.838928 | 1.454044 |
6,738 | 3,290,178 | Cu6Pt8 | 14 | -73.908044 | 1.384929 |
6,739 | 3,291,602 | Cu8Pt3 | 11 | -46.120169 | 3.649358 |
6,740 | 3,291,602 | Cu8Pt3 | 11 | -46.002128 | 3.767399 |
6,741 | 3,291,602 | Cu8Pt3 | 11 | -45.913497 | 3.856029 |
6,742 | 3,298,135 | As2Tl8 | 10 | -28.191684 | -0.913252 |
6,743 | 3,298,135 | As2Tl8 | 10 | -28.086478 | -0.808046 |
6,744 | 3,298,135 | As2Tl8 | 10 | -27.979548 | -0.701115 |
6,745 | 3,298,135 | As2Tl8 | 10 | -27.875959 | -0.597526 |
6,746 | 3,298,135 | As2Tl8 | 10 | -27.774117 | -0.495685 |
6,747 | 3,298,135 | As2Tl8 | 10 | -27.723116 | -0.444684 |
6,748 | 3,286,694 | Cu2Zr3 | 5 | -33.854459 | 0.12452 |
6,749 | 3,286,694 | Cu2Zr3 | 5 | -33.822678 | 0.156301 |
6,750 | 3,297,903 | Cu2Zr8 | 10 | -75.965637 | 2.161111 |
6,751 | 3,297,903 | Cu2Zr8 | 10 | -75.947016 | 2.179732 |
6,752 | 3,294,290 | Cu12Zr | 13 | -47.034966 | 6.736491 |
6,753 | 3,294,290 | Cu12Zr | 13 | -46.535597 | 7.23586 |
6,754 | 3,296,738 | As2Tl6 | 8 | -23.399711 | -0.371363 |
6,755 | 3,296,738 | As2Tl6 | 8 | -23.345791 | -0.317444 |
6,756 | 3,292,518 | Bi4Se5 | 9 | -33.239376 | 6.653138 |
6,757 | 3,292,518 | Bi4Se5 | 9 | -33.236955 | 6.655559 |
6,758 | 3,296,464 | Pt4Y12 | 16 | -111.988325 | -8.785141 |
6,759 | 3,296,464 | Pt4Y12 | 16 | -111.976608 | -8.773424 |
6,760 | 3,288,212 | Pt4Y10 | 14 | -100.093407 | -9.688919 |
6,761 | 3,288,212 | Pt4Y10 | 14 | -100.0808 | -9.676311 |
6,762 | 3,287,773 | Pt2Y3 | 5 | -36.239093 | -3.835544 |
6,763 | 3,287,773 | Pt2Y3 | 5 | -36.23367 | -3.830121 |
6,764 | 3,286,384 | Pt17Y2 | 19 | -123.093312 | 1.952179 |
6,765 | 3,286,384 | Pt17Y2 | 19 | -123.052513 | 1.992978 |
6,766 | 3,288,914 | Pt14Y4 | 18 | -125.870626 | -7.834697 |
6,767 | 3,288,914 | Pt14Y4 | 18 | -125.870717 | -7.834789 |
6,768 | 3,287,661 | Pd12Th8 | 20 | -133.888578 | -5.904403 |
6,769 | 3,287,661 | Pd12Th8 | 20 | -133.888542 | -5.904368 |
6,770 | 3,288,610 | Pd4Th10 | 14 | -100.208469 | -1.176574 |
6,771 | 3,288,610 | Pd4Th10 | 14 | -100.203944 | -1.172049 |
6,772 | 3,286,342 | Pd13Th2 | 15 | -84.506071 | 2.897539 |
6,773 | 3,286,342 | Pd13Th2 | 15 | -84.464202 | 2.939408 |
6,774 | 3,286,545 | Pd17Th2 | 19 | -110.478316 | -0.911679 |
6,775 | 3,286,545 | Pd17Th2 | 19 | -110.436165 | -0.869528 |
6,776 | 3,287,960 | Sn3Sr2 | 5 | -18.0655 | -1.144152 |
6,777 | 3,287,960 | Sn3Sr2 | 5 | -18.062195 | -1.140846 |
6,778 | 3,290,739 | Bi5Li3 | 8 | -26.97471 | -0.190124 |
6,779 | 3,290,739 | Bi5Li3 | 8 | -26.967012 | -0.182426 |
6,780 | 3,292,039 | Sn4Sr5 | 9 | -30.230395 | -2.225397 |
6,781 | 3,292,039 | Sn4Sr5 | 9 | -30.224031 | -2.219033 |
6,782 | 3,296,791 | Sn2Sr6 | 8 | -21.396139 | 0.77116 |
6,783 | 3,296,791 | Sn2Sr6 | 8 | -21.394474 | 0.772825 |
6,784 | 3,290,280 | In3Th4 | 7 | -38.322695 | 0.647979 |
6,785 | 3,290,280 | In3Th4 | 7 | -38.323033 | 0.647641 |
6,786 | 3,287,549 | In3Th2 | 5 | -23.881629 | -0.284729 |
6,787 | 3,287,549 | In3Th2 | 5 | -23.881967 | -0.285067 |
6,788 | 3,299,420 | Pt6Y | 7 | -35.288475 | 10.727389 |
6,789 | 3,299,420 | Pt6Y | 7 | -35.530146 | 10.485718 |
6,790 | 3,299,420 | Pt6Y | 7 | -29.163189 | 16.852675 |
6,791 | 3,299,420 | Pt6Y | 7 | -34.998002 | 11.017862 |
6,792 | 3,299,420 | Pt6Y | 7 | -34.836154 | 11.17971 |
6,793 | 3,299,420 | Pt6Y | 7 | -32.769169 | 13.246695 |
6,794 | 3,299,420 | Pt6Y | 7 | -21.771683 | 24.244181 |
6,795 | 3,292,535 | La4S5 | 9 | -55.267456 | -7.368079 |
6,796 | 3,292,535 | La4S5 | 9 | -55.264304 | -7.364927 |
6,797 | 3,292,850 | La5S6 | 11 | -73.029167 | -14.519984 |
6,798 | 3,292,850 | La5S6 | 11 | -73.026334 | -14.517152 |
6,799 | 3,295,128 | LaS2 | 3 | -17.855473 | -1.785515 |
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