ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ Calculator ✕ no_equ_25 ✕ no_equ_4 ✕ no_equ_26 ✕ Username ✕ str_E ✕
1 Cu54Li vasp - ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141 - hecc -193.113
2 BeCu54 vasp - ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616 - hecc -193.566
3 Cu54B vasp - ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662 - hecc -196.413
4 Cu54C vasp - ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427 - hecc -198.094
5 Cu54N vasp - ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725 - hecc -198.315
6 Cu54O vasp - ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406 - hecc -197.510
7 Cu54F vasp - ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335 - hecc -195.280
8 Cu54Ar vasp ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 hecc -190.598