ASE database

ID Formula no_equ_5 ads_site no_equ_14 no_equ_25
1 Cu54Li ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 f ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 -
2 BeCu54 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 f ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 -
3 Cu54B ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 f ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 -
4 Cu54C ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 f ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 -
5 Cu54N ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 f ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 -
6 Cu54O ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 f ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 -
7 Cu54F ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 f ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 -
8 Cu54Ar ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 f ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005