ASE database

Displaying rows 1-25 out of 594
Formula ✕ Username ✕ Number of atoms ✕ no_equ_26 ✕ atom_E ✕ no_equ_31 ✕ no_equ_6 ✕ ads_site ✕ no_equ_25 ✕ no_equ_28 ✕ PBC ✕
Cu54Li hecc 55 - -0.299 - ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 f - - TTT
BeCu54 hecc 55 - -0.039 - ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 f - - TTT
Cu54B hecc 55 - -0.349 - ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 f - - TTT
Cu54C hecc 55 - -1.248 - ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 f - - TTT
Cu54N hecc 55 - -3.124 - ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 f - - TTT
Cu54O hecc 55 - -1.533 - ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 f - - TTT
Cu54F hecc 55 - -0.424 - ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 f - - TTT
Cu54Ar hecc 55 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 -0.025 ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005 ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 f ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 TTT