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 |
|---|---|---|---|---|---|
6,800 | 3,295,128 | LaS2 | 3 | -17.85462 | -1.784662 |
6,801 | 3,294,709 | Li2Pt | 3 | -11.498714 | -0.228922 |
6,802 | 3,294,709 | Li2Pt | 3 | -11.460327 | -0.190535 |
6,803 | 3,294,709 | Li2Pt | 3 | -11.403877 | -0.134085 |
6,804 | 3,289,180 | Li13Pt3 | 16 | -47.369879 | 2.774134 |
6,805 | 3,289,180 | Li13Pt3 | 16 | -47.234424 | 2.909589 |
6,806 | 3,294,495 | Cd2Hg4 | 6 | -2.8477 | -0.894863 |
6,807 | 3,294,495 | Cd2Hg4 | 6 | -2.84704 | -0.894202 |
6,808 | 3,286,654 | Pr6Y4 | 10 | -53.145778 | 0.753764 |
6,809 | 3,286,654 | Pr6Y4 | 10 | -53.143683 | 0.75586 |
6,810 | 3,300,061 | Pr8Y | 9 | -44.588676 | -0.453127 |
6,811 | 3,300,061 | Pr8Y | 9 | -44.587534 | -0.451985 |
6,812 | 3,289,187 | Pr13Y3 | 16 | -81.340181 | -0.820811 |
6,813 | 3,289,187 | Pr13Y3 | 16 | -81.340214 | -0.820843 |
6,814 | 3,289,084 | Pr7Y2 | 9 | -46.0414 | -0.223528 |
6,815 | 3,289,084 | Pr7Y2 | 9 | -46.040251 | -0.22238 |
6,816 | 3,290,337 | Pr3Y5 | 8 | -46.482582 | -0.334768 |
6,817 | 3,290,337 | Pr3Y5 | 8 | -46.479898 | -0.332084 |
6,818 | 3,292,015 | Pr5Y4 | 9 | -49.601013 | -0.418496 |
6,819 | 3,292,015 | Pr5Y4 | 9 | -49.598803 | -0.416286 |
6,820 | 3,293,426 | Pr6Y7 | 13 | -70.509524 | 2.588062 |
6,821 | 3,293,426 | Pr6Y7 | 13 | -70.440379 | 2.657206 |
6,822 | 3,297,209 | Pr2Y8 | 10 | -60.890491 | -0.261659 |
6,823 | 3,297,209 | Pr2Y8 | 10 | -60.89055 | -0.261717 |
6,824 | 3,293,159 | Pr5Y7 | 12 | -67.050023 | 1.330537 |
6,825 | 3,293,159 | Pr5Y7 | 12 | -67.050119 | 1.330441 |
6,826 | 3,294,476 | Pr2Y4 | 6 | -35.296926 | -0.265484 |
6,827 | 3,294,476 | Pr2Y4 | 6 | -35.294804 | -0.263363 |
6,828 | 3,292,757 | Pr6Y5 | 11 | -59.666247 | 0.632643 |
6,829 | 3,292,757 | Pr6Y5 | 11 | -59.663629 | 0.635261 |
6,830 | 3,291,330 | Pr14Y6 | 20 | -102.761511 | 1.672928 |
6,831 | 3,291,330 | Pr14Y6 | 20 | -102.75834 | 1.676098 |
6,832 | 3,293,510 | Pr2Y2 | 4 | -22.07923 | 0.153515 |
6,833 | 3,293,510 | Pr2Y2 | 4 | -22.078341 | 0.154405 |
6,834 | 3,289,186 | Pr3Y13 | 16 | -97.989216 | -0.64662 |
6,835 | 3,289,186 | Pr3Y13 | 16 | -97.981546 | -0.638949 |
6,836 | 3,286,653 | Pr4Y6 | 10 | -57.739363 | -0.475175 |
6,837 | 3,286,653 | Pr4Y6 | 10 | -57.736018 | -0.471831 |
6,838 | 3,289,920 | Pr4Y3 | 7 | -37.61382 | 0.452324 |
6,839 | 3,289,920 | Pr4Y3 | 7 | -37.612185 | 0.453959 |
6,840 | 3,291,620 | Pr3Y8 | 11 | -60.049234 | 5.296624 |
6,841 | 3,291,620 | Pr3Y8 | 11 | -60.038532 | 5.307326 |
6,842 | 3,288,282 | Pr4Y10 | 14 | -83.56463 | -0.703052 |
6,843 | 3,288,282 | Pr4Y10 | 14 | -83.558906 | -0.697328 |
6,844 | 3,299,459 | Cu6Pr | 7 | -24.237395 | 2.950582 |
6,845 | 3,299,459 | Cu6Pr | 7 | -23.97324 | 3.214737 |
6,846 | 3,296,526 | Cu4Pr12 | 16 | -73.926804 | -2.341868 |
6,847 | 3,296,526 | Cu4Pr12 | 16 | -73.926729 | -2.341792 |
6,848 | 3,287,697 | Cu2Pr3 | 5 | -22.996882 | -1.35549 |
6,849 | 3,287,697 | Cu2Pr3 | 5 | -22.950242 | -1.308849 |
6,850 | 3,298,452 | Cu16Pr4 | 20 | -86.538639 | -7.748001 |
6,851 | 3,298,452 | Cu16Pr4 | 20 | -86.541836 | -7.751198 |
6,852 | 3,288,952 | Cu14Pr4 | 18 | -78.88111 | -7.580789 |
6,853 | 3,288,952 | Cu14Pr4 | 18 | -78.433284 | -7.132963 |
6,854 | 3,292,459 | La5Sm4 | 9 | -42.536016 | 1.902145 |
6,855 | 3,292,459 | La5Sm4 | 9 | -42.535783 | 1.902377 |
6,856 | 3,298,371 | Co16Re4 | 20 | -145.088483 | 8.43774 |
6,857 | 3,298,371 | Co16Re4 | 20 | -144.796057 | 8.730166 |
6,858 | 3,298,371 | Co16Re4 | 20 | -144.501872 | 9.024352 |
6,859 | 3,293,039 | La6Sm5 | 11 | -51.980526 | 2.279761 |
6,860 | 3,293,039 | La6Sm5 | 11 | -51.980005 | 2.280282 |
6,861 | 3,291,844 | La8Sm3 | 11 | -49.43399 | 5.780663 |
6,862 | 3,291,844 | La8Sm3 | 11 | -49.433725 | 5.780928 |
6,863 | 3,291,501 | La6Sm14 | 20 | -92.250466 | 4.062069 |
6,864 | 3,291,501 | La6Sm14 | 20 | -92.24889 | 4.063645 |
6,865 | 3,286,856 | La3Sm2 | 5 | -24.126243 | 0.667664 |
6,866 | 3,286,856 | La3Sm2 | 5 | -24.12624 | 0.667668 |
6,867 | 3,293,038 | La5Sm6 | 11 | -51.504864 | 2.278241 |
6,868 | 3,293,038 | La5Sm6 | 11 | -51.50485 | 2.278255 |
6,869 | 3,289,347 | La3Sm13 | 16 | -75.816754 | 0.374345 |
6,870 | 3,289,347 | La3Sm13 | 16 | -75.815849 | 0.375251 |
6,871 | 3,289,870 | La6Sm8 | 14 | -66.108018 | 2.169685 |
6,872 | 3,289,870 | La6Sm8 | 14 | -66.107238 | 2.170465 |
6,873 | 3,293,347 | La7Sm5 | 12 | -56.442567 | 2.967374 |
6,874 | 3,293,347 | La7Sm5 | 12 | -56.441743 | 2.968199 |
6,875 | 3,299,904 | La7Sm | 8 | -39.083387 | 1.636667 |
6,876 | 3,299,904 | La7Sm | 8 | -39.083388 | 1.636666 |
6,877 | 3,295,866 | Co4Re2 | 6 | -52.245576 | -2.405223 |
6,878 | 3,295,866 | Co4Re2 | 6 | -52.245432 | -2.405079 |
6,879 | 3,295,314 | Co2Ga4 | 6 | -26.718917 | -0.062771 |
6,880 | 3,295,314 | Co2Ga4 | 6 | -26.865256 | -0.209109 |
6,881 | 3,295,314 | Co2Ga4 | 6 | -26.775649 | -0.119502 |
6,882 | 3,295,314 | Co2Ga4 | 6 | -26.702869 | -0.046722 |
6,883 | 3,295,314 | Co2Ga4 | 6 | -26.496698 | 0.159449 |
6,884 | 3,295,314 | Co2Ga4 | 6 | -26.327326 | 0.32882 |
6,885 | 3,295,314 | Co2Ga4 | 6 | -26.107272 | 0.548875 |
6,886 | 3,295,314 | Co2Ga4 | 6 | -26.021793 | 0.634353 |
6,887 | 3,295,314 | Co2Ga4 | 6 | -25.884868 | 0.771279 |
6,888 | 3,295,314 | Co2Ga4 | 6 | -25.675273 | 0.980874 |
6,889 | 3,295,314 | Co2Ga4 | 6 | -25.582501 | 1.073646 |
6,890 | 3,295,314 | Co2Ga4 | 6 | -25.329158 | 1.326988 |
6,891 | 3,295,314 | Co2Ga4 | 6 | -23.378774 | 3.277373 |
6,892 | 3,295,314 | Co2Ga4 | 6 | -23.902284 | 2.753862 |
6,893 | 3,295,314 | Co2Ga4 | 6 | -23.120601 | 3.535546 |
6,894 | 3,295,314 | Co2Ga4 | 6 | -17.37573 | 9.280417 |
6,895 | 3,295,314 | Co2Ga4 | 6 | -14.984695 | 11.671452 |
6,896 | 3,298,241 | Co2Ga8 | 10 | -39.748658 | 0.102256 |
6,897 | 3,298,241 | Co2Ga8 | 10 | -39.74383 | 0.107084 |
6,898 | 3,299,162 | Co5Ga | 6 | -38.925018 | -1.972877 |
6,899 | 3,299,162 | Co5Ga | 6 | -38.848811 | -1.896671 |
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