ASE database

Displaying rows 1-25 out of 594
Formula ✕ Maximum force ✕ PBC ✕ Volume ✕ Dipole_val ✕ Energy ✕ Charge ✕
Au54H 0.008 TTT 2654.442 -0.123 -168.070 0.000
Au54He 0.006 TTT 2654.442 -0.011 -165.069 0.000
Au54Li 0.008 TTT 2654.442 -2.696 -168.230 0.000
Au54Be 0.008 TTT 2654.442 -0.238 -169.147 0.000
Au54B 0.008 TTT 2654.442 -0.022 -171.055 0.000
Au54C 0.009 TTT 2654.442 0.044 -171.207 0.000
Au54N 0.008 TTT 2654.442 0.360 -170.577 0.000
Au54O 0.009 TTT 2654.442 0.594 -169.926 0.000
Au54F 0.005 TTT 2654.442 1.029 -168.695 0.000
Au54Ne 0.010 TTT 2654.442 -0.012 -165.085 0.000
Au54Na 0.005 TTT 2654.442 -4.669 -167.652 0.000
Au54Mg 0.010 TTT 2654.442 -2.555 -167.509 0.000
AlAu54 0.010 TTT 2654.442 -0.805 -169.611 0.000
Au54Si 0.006 TTT 2654.442 -0.276 -170.944 0.000
Au54P 0.006 TTT 2654.442 0.008 -171.031 0.000
Au54S 0.007 TTT 2654.442 0.191 -169.906 0.000
Au54Cl 0.010 TTT 2654.442 0.752 -167.868 0.000
Au54Ar 0.006 TTT 2654.442 -0.077 -165.095 0.000
Au54H 0.010 TTT 2654.442 -0.004 -168.428 0.000
Au54He 0.009 TTT 2654.442 -0.017 -165.069 0.000
Au54Li 0.009 TTT 2654.442 -3.955 -167.904 0.000
Au54Be 0.009 TTT 2654.442 -1.093 -167.816 0.000
Au54B 0.009 TTT 2654.442 -0.008 -169.754 0.000
Au54C 0.006 TTT 2654.442 0.475 -170.497 0.000
Au54N 0.010 TTT 2654.442 0.930 -170.360 0.000