ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ no_equ_23 ✕ atom_E ✕ Username ✕ slab_E ✕ Age ✕ PBC ✕ no_equ_30 ✕ ads_E ✕ no_equ_29 ✕ no_equ_19 ✕ Charge ✕
1 Cu54Li - -0.299 hecc -190.592 15M TTT - -2.222 - - 0.000
2 BeCu54 - -0.039 hecc -190.592 15M TTT - -2.934 - - 0.000
3 Cu54B - -0.349 hecc -190.592 15M TTT - -5.472 - - 0.000
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
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
6 Cu54O - -1.533 hecc -190.592 15M TTT - -5.385 - - 0.000
7 Cu54F - -0.424 hecc -190.592 15M TTT - -4.264 - - 0.000
8 Cu54Ar ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 -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