ASE database

Displaying rows 1-25 out of 594
Formula ✕ Mass ✕ ads_site ✕ Number of atoms ✕ ads_E ✕ PBC ✕ Maximum force ✕ Maximum stress ✕
Au54H 10637.203 2f 55 -1.889 TTT 0.008 0.012
Au54He 10640.197 2f 55 -0.007 TTT 0.006 0.011
Au54Li 10643.135 2f 55 -2.868 TTT 0.008 0.011
Au54Be 10645.207 2f 55 -4.044 TTT 0.008 0.010
Au54B 10647.005 2f 55 -5.643 TTT 0.008 0.011
Au54C 10648.206 2f 55 -4.895 TTT 0.009 0.011
Au54N 10650.202 2f 55 -2.390 TTT 0.008 0.011
Au54O 10652.194 2f 55 -3.329 TTT 0.009 0.011
Au54F 10655.193 2f 55 -3.208 TTT 0.005 0.011
Au54Ne 10656.374 2f 55 -0.009 TTT 0.010 0.011
Au54Na 10659.184 2f 55 -2.363 TTT 0.005 0.011
Au54Mg 10660.500 2f 55 -2.441 TTT 0.010 0.010
AlAu54 10663.176 2f 55 -4.253 TTT 0.010 0.010
Au54Si 10664.280 2f 55 -5.051 TTT 0.006 0.010
Au54P 10667.168 2f 55 -4.079 TTT 0.006 0.011
Au54S 10668.255 2f 55 -3.898 TTT 0.007 0.011
Au54Cl 10671.645 2f 55 -2.562 TTT 0.010 0.011
Au54Ar 10676.143 2f 55 -0.005 TTT 0.006 0.011
Au54H 10637.203 1b 55 -2.247 TTT 0.010 0.011
Au54He 10640.197 1b 55 -0.007 TTT 0.009 0.011
Au54Li 10643.135 1b 55 -2.541 TTT 0.009 0.012
Au54Be 10645.207 1b 55 -2.713 TTT 0.009 0.012
Au54B 10647.005 1b 55 -4.341 TTT 0.009 0.011
Au54C 10648.206 1b 55 -4.185 TTT 0.006 0.011
Au54N 10650.202 1b 55 -2.172 TTT 0.010 0.011