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 ✕ no_equ_4 ✕
1 Cu54Li -0.299 hecc -190.592 15M TTT - -2.222 - - 0.000 0.009 -193.113 ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141
2 BeCu54 -0.039 hecc -190.592 15M TTT - -2.934 - - 0.000 0.008 -193.566 ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616
3 Cu54B -0.349 hecc -190.592 15M TTT - -5.472 - - 0.000 0.008 -196.413 ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662
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 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427
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 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725
6 Cu54O -1.533 hecc -190.592 15M TTT - -5.385 - - 0.000 0.009 -197.510 ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406
7 Cu54F -0.424 hecc -190.592 15M TTT - -4.264 - - 0.000 0.009 -195.280 ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335
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 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057