ASE database

Displaying rows 1-25 out of 594
↓ ID ✕ Formula ✕ ads_site ✕ no_equ_22 ✕ Maximum stress ✕ no_equ_23 ✕ no_equ_20 ✕ no_equ_18 ✕ no_equ_13 ✕ str_E ✕ atom_E ✕ slab_E ✕ Charge ✕ Calculator ✕ PBC ✕ no_equ_3 ✕
1 Cu54Li f - 0.009 - - - ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126 -193.113 -0.299 -190.592 0.000 vasp TTT ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949
2 BeCu54 f - 0.008 - - ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465 -193.566 -0.039 -190.592 0.000 vasp TTT ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237
3 Cu54B f - 0.008 - - - ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236 -196.413 -0.349 -190.592 0.000 vasp TTT ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490
4 Cu54C f - 0.008 - ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632 -198.094 -1.248 -190.592 0.000 vasp TTT ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762
5 Cu54N f - 0.007 - - ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042 -198.315 -3.124 -190.592 0.000 vasp TTT ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570
6 Cu54O f - 0.009 - - - ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321 -197.510 -1.533 -190.592 0.000 vasp TTT ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226
7 Cu54F f - 0.009 - - - ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801 -195.280 -0.424 -190.592 0.000 vasp TTT ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090
8 Cu54Ar f ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 0.009 ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 -190.598 -0.025 -190.592 0.000 vasp TTT ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139