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 |
|---|---|---|---|---|---|
800 | 3,295,317 | Ga2Zr4 | 6 | -38.985918 | 2.929681 |
801 | 3,295,317 | Ga2Zr4 | 6 | -38.925764 | 2.989835 |
802 | 3,295,317 | Ga2Zr4 | 6 | -38.862451 | 3.053148 |
803 | 3,295,317 | Ga2Zr4 | 6 | -38.798933 | 3.116666 |
804 | 3,295,317 | Ga2Zr4 | 6 | -38.709066 | 3.206533 |
805 | 3,295,317 | Ga2Zr4 | 6 | -38.560234 | 3.355365 |
806 | 3,295,317 | Ga2Zr4 | 6 | -38.056483 | 3.859116 |
807 | 3,295,317 | Ga2Zr4 | 6 | -37.605466 | 4.310133 |
808 | 3,295,317 | Ga2Zr4 | 6 | -37.175243 | 4.740355 |
809 | 3,295,317 | Ga2Zr4 | 6 | -25.980229 | 15.93537 |
810 | 3,295,317 | Ga2Zr4 | 6 | -18.979432 | 22.936167 |
811 | 3,287,964 | Zn6Zr4 | 10 | -44.462643 | -1.35852 |
812 | 3,287,964 | Zn6Zr4 | 10 | -44.462635 | -1.358512 |
813 | 3,288,885 | Sc5Th2 | 7 | -45.474792 | 2.621135 |
814 | 3,288,885 | Sc5Th2 | 7 | -45.475154 | 2.620773 |
815 | 3,286,999 | Tl4Zr6 | 10 | -58.94409 | 2.533403 |
816 | 3,286,999 | Tl4Zr6 | 10 | -58.930981 | 2.546512 |
817 | 3,295,940 | Au2V | 3 | -14.77693 | 0.628982 |
818 | 3,295,940 | Au2V | 3 | -14.891652 | 0.51426 |
819 | 3,295,940 | Au2V | 3 | -14.710999 | 0.694912 |
820 | 3,295,940 | Au2V | 3 | -14.510947 | 0.894965 |
821 | 3,295,940 | Au2V | 3 | -11.420674 | 3.985238 |
822 | 3,295,940 | Au2V | 3 | -13.893144 | 1.512768 |
823 | 3,295,940 | Au2V | 3 | -13.728042 | 1.67787 |
824 | 3,295,940 | Au2V | 3 | -9.835747 | 5.570165 |
825 | 3,295,940 | Au2V | 3 | -8.089756 | 7.316156 |
826 | 3,297,059 | CdTh3 | 4 | -23.173867 | 0.696298 |
827 | 3,297,059 | CdTh3 | 4 | -23.172452 | 0.697713 |
828 | 3,297,496 | Pd8Th2 | 10 | -63.042637 | -3.34281 |
829 | 3,297,496 | Pd8Th2 | 10 | -63.028352 | -3.328525 |
830 | 3,300,095 | Ag8Sn | 9 | -26.72975 | -4.052733 |
831 | 3,300,095 | Ag8Sn | 9 | -26.655724 | -3.978708 |
832 | 3,295,071 | B2V4 | 6 | -51.000828 | -1.694287 |
833 | 3,295,071 | B2V4 | 6 | -51.000803 | -1.694262 |
834 | 3,293,438 | Ga7In6 | 13 | -36.997988 | 2.539108 |
835 | 3,293,438 | Ga7In6 | 13 | -36.997988 | 2.539108 |
836 | 3,299,741 | GaIn7 | 8 | -22.050476 | 0.435511 |
837 | 3,299,741 | GaIn7 | 8 | -22.052178 | 0.433809 |
838 | 3,293,626 | Sc2Th2 | 4 | -27.251309 | 1.211326 |
839 | 3,293,626 | Sc2Th2 | 4 | -27.251485 | 1.21115 |
840 | 3,297,777 | Tc2V8 | 10 | -93.831747 | -3.649668 |
841 | 3,297,777 | Tc2V8 | 10 | -93.494404 | -3.312326 |
842 | 3,297,777 | Tc2V8 | 10 | -93.664668 | -3.48259 |
843 | 3,299,489 | Ni6Th | 7 | -35.753942 | 6.038559 |
844 | 3,299,489 | Ni6Th | 7 | -36.224412 | 5.568089 |
845 | 3,299,489 | Ni6Th | 7 | -36.096349 | 5.696152 |
846 | 3,299,489 | Ni6Th | 7 | -36.190334 | 5.602167 |
847 | 3,299,489 | Ni6Th | 7 | -34.526376 | 7.266125 |
848 | 3,299,489 | Ni6Th | 7 | -31.746395 | 10.046106 |
849 | 3,299,489 | Ni6Th | 7 | -30.27273 | 11.519771 |
850 | 3,299,489 | Ni6Th | 7 | -30.153218 | 11.639283 |
851 | 3,299,489 | Ni6Th | 7 | -21.668207 | 20.124294 |
852 | 3,300,290 | Hg8In | 9 | -5.085986 | -1.677287 |
853 | 3,300,290 | Hg8In | 9 | -5.519308 | -2.110609 |
854 | 3,300,290 | Hg8In | 9 | -5.407501 | -1.998801 |
855 | 3,300,290 | Hg8In | 9 | -5.294099 | -1.8854 |
856 | 3,300,290 | Hg8In | 9 | -5.161885 | -1.753186 |
857 | 3,300,290 | Hg8In | 9 | -4.739707 | -1.331008 |
858 | 3,300,290 | Hg8In | 9 | -4.460597 | -1.051898 |
859 | 3,300,290 | Hg8In | 9 | -4.318191 | -0.909492 |
860 | 3,300,290 | Hg8In | 9 | -4.276232 | -0.867533 |
861 | 3,300,290 | Hg8In | 9 | -2.781123 | 0.627576 |
862 | 3,300,290 | Hg8In | 9 | -2.222274 | 1.186426 |
863 | 3,300,290 | Hg8In | 9 | -1.970403 | 1.438296 |
864 | 3,300,290 | Hg8In | 9 | -1.897755 | 1.510944 |
865 | 3,289,053 | Hg14In4 | 18 | -13.528277 | -1.395709 |
866 | 3,289,053 | Hg14In4 | 18 | -13.49269 | -1.360122 |
867 | 3,298,508 | Ir8Th2 | 10 | -89.78445 | -2.68774 |
868 | 3,298,508 | Ir8Th2 | 10 | -89.784425 | -2.687715 |
869 | 3,296,264 | In3Sn | 4 | -12.138461 | 0.169915 |
870 | 3,296,264 | In3Sn | 4 | -12.093504 | 0.214872 |
871 | 3,296,264 | In3Sn | 4 | -12.106207 | 0.202169 |
872 | 3,298,223 | Pt8V2 | 10 | -68.367016 | 2.118339 |
873 | 3,298,223 | Pt8V2 | 10 | -68.360234 | 2.125121 |
874 | 3,295,137 | Th4Tl2 | 6 | -34.701524 | 0.296108 |
875 | 3,295,137 | Th4Tl2 | 6 | -34.70163 | 0.296002 |
876 | 3,300,285 | ReV8 | 9 | -86.448503 | -4.336374 |
877 | 3,300,285 | ReV8 | 9 | -87.02282 | -4.910691 |
878 | 3,300,285 | ReV8 | 9 | -86.868578 | -4.756449 |
879 | 3,300,285 | ReV8 | 9 | -85.062939 | -2.95081 |
880 | 3,300,285 | ReV8 | 9 | -83.252272 | -1.140143 |
881 | 3,300,285 | ReV8 | 9 | -84.1524 | -2.040271 |
882 | 3,300,285 | ReV8 | 9 | -83.493884 | -1.381755 |
883 | 3,300,285 | ReV8 | 9 | -81.898641 | 0.213488 |
884 | 3,300,285 | ReV8 | 9 | -67.048301 | 15.063828 |
885 | 3,300,285 | ReV8 | 9 | -67.801984 | 14.310145 |
886 | 3,300,285 | ReV8 | 9 | -57.920074 | 24.192055 |
887 | 3,300,285 | ReV8 | 9 | -46.959939 | 35.15219 |
888 | 3,291,608 | Pt8V3 | 11 | -75.130184 | 4.186837 |
889 | 3,291,608 | Pt8V3 | 11 | -74.992966 | 4.324055 |
890 | 3,291,608 | Pt8V3 | 11 | -74.879566 | 4.437455 |
891 | 3,291,608 | Pt8V3 | 11 | -74.855427 | 4.461594 |
892 | 3,292,687 | Bi5Th4 | 9 | -51.338392 | -0.806818 |
893 | 3,292,687 | Bi5Th4 | 9 | -51.338367 | -0.806793 |
894 | 3,286,420 | Cd17Th2 | 19 | -31.677208 | -2.541856 |
895 | 3,286,420 | Cd17Th2 | 19 | -31.601551 | -2.466199 |
896 | 3,291,257 | Pd7Zr3 | 10 | -69.249335 | -3.975377 |
897 | 3,291,257 | Pd7Zr3 | 10 | -69.234036 | -3.960078 |
898 | 3,297,510 | Mo8V2 | 10 | -101.717307 | -5.754382 |
899 | 3,297,510 | Mo8V2 | 10 | -101.702611 | -5.739686 |
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