ASE database

Displaying rows 1-25 out of 594
↓ ID ✕ Formula ✕ Calculator ✕ Maximum stress ✕ no_equ_22 ✕ no_equ_8 ✕ no_equ_28 ✕ no_equ_3 ✕
1 Cu54Li vasp 0.009 - ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 - ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949
2 BeCu54 vasp 0.008 - ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 - ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237
3 Cu54B vasp 0.008 - ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 - ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490
4 Cu54C vasp 0.008 - ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 - ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762
5 Cu54N vasp 0.007 - ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 - ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570
6 Cu54O vasp 0.009 - ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 - ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226
7 Cu54F vasp 0.009 - ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 - ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090
8 Cu54Ar vasp 0.009 ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139