ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ atom_E ✕ Username ✕ slab_E ✕ Age ✕ PBC ✕ no_equ_30 ✕ ads_E ✕ no_equ_29 ✕ no_equ_19 ✕ Charge ✕ Maximum stress ✕ str_E ✕
1 Cu54Li -0.299 hecc -190.592 15M TTT - -2.222 - - 0.000 0.009 -193.113
2 BeCu54 -0.039 hecc -190.592 15M TTT - -2.934 - - 0.000 0.008 -193.566
3 Cu54B -0.349 hecc -190.592 15M TTT - -5.472 - - 0.000 0.008 -196.413
4 Cu54C -1.248 hecc -190.592 15M TTT - -6.254 - ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 0.000 0.008 -198.094
5 Cu54N -3.124 hecc -190.592 15M TTT - -4.599 - ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 0.000 0.007 -198.315
6 Cu54O -1.533 hecc -190.592 15M TTT - -5.385 - - 0.000 0.009 -197.510
7 Cu54F -0.424 hecc -190.592 15M TTT - -4.264 - - 0.000 0.009 -195.280
8 Cu54Ar -0.025 hecc -190.592 15M TTT ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 0.020 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 0.000 0.009 -190.598