ASE database

Displaying rows 1-8 out of 8
Formula ✕ Mass ✕ str_E ✕ Maximum force ✕ Dipole_val ✕ Username ✕ ads_E ✕ Calculator ✕ PBC ✕
Au54H 10637.203 -168.070 0.008 -0.123 hecc -1.889 vasp TTT
Au54He 10640.197 -165.069 0.006 -0.011 hecc -0.007 vasp TTT
Au54Li 10643.135 -168.230 0.008 -2.696 hecc -2.868 vasp TTT
Au54Be 10645.207 -169.147 0.008 -0.238 hecc -4.044 vasp TTT
Au54B 10647.005 -171.055 0.008 -0.022 hecc -5.643 vasp TTT
Au54C 10648.206 -171.207 0.009 0.044 hecc -4.895 vasp TTT
Au54N 10650.202 -170.577 0.008 0.360 hecc -2.390 vasp TTT
Au54O 10652.194 -169.926 0.009 0.594 hecc -3.329 vasp TTT
Au54F 10655.193 -168.695 0.005 1.029 hecc -3.208 vasp TTT
Au54Ne 10656.374 -165.085 0.010 -0.012 hecc -0.009 vasp TTT
Au54Na 10659.184 -167.652 0.005 -4.669 hecc -2.363 vasp TTT
Au54Mg 10660.500 -167.509 0.010 -2.555 hecc -2.441 vasp TTT
AlAu54 10663.176 -169.611 0.010 -0.805 hecc -4.253 vasp TTT
Au54Si 10664.280 -170.944 0.006 -0.276 hecc -5.051 vasp TTT
Au54P 10667.168 -171.031 0.006 0.008 hecc -4.079 vasp TTT
Au54S 10668.255 -169.906 0.007 0.191 hecc -3.898 vasp TTT
Au54Cl 10671.645 -167.868 0.010 0.752 hecc -2.562 vasp TTT
Au54Ar 10676.143 -165.095 0.006 -0.077 hecc -0.005 vasp TTT
Au54H 10637.203 -168.428 0.010 -0.004 hecc -2.247 vasp TTT
Au54He 10640.197 -165.069 0.009 -0.017 hecc -0.007 vasp TTT
Au54Li 10643.135 -167.904 0.009 -3.955 hecc -2.541 vasp TTT
Au54Be 10645.207 -167.816 0.009 -1.093 hecc -2.713 vasp TTT
Au54B 10647.005 -169.754 0.009 -0.008 hecc -4.341 vasp TTT
Au54C 10648.206 -170.497 0.006 0.475 hecc -4.185 vasp TTT
Au54N 10650.202 -170.360 0.010 0.930 hecc -2.172 vasp TTT