ASE database

Displaying rows 1-25 out of 127
Formula ✕ ads_site ✕ Number of atoms ✕ no_equ_10 ✕ no_equ_23 ✕ no_equ_28 ✕ no_equ_8 ✕ PBC ✕
Cu54Li f 55 ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582 - - ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 TTT
BeCu54 f 55 ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501 - - ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 TTT
Cu54B f 55 ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045 - - ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 TTT
Cu54C f 55 ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339 - - ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 TTT
Cu54N f 55 ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433 - - ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 TTT
Cu54O f 55 ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945 - - ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 TTT
Cu54F f 55 ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287 - - ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 TTT
Cu54Ar f 55 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 TTT