ASE database

Formula Calculator Charge Mass no_equ_27 no_equ_10
Cu54Li vasp 0.000 3438.424 - ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582
BeCu54 vasp 0.000 3440.496 - ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501
Cu54B vasp 0.000 3442.294 - ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045
Cu54C vasp 0.000 3443.495 - ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339
Cu54N vasp 0.000 3445.491 - ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433
Cu54O vasp 0.000 3447.483 - ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945
Cu54F vasp 0.000 3450.482 - ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287
Cu54Ar vasp 0.000 3471.432 ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014