ASE database

ID Formula no_equ_20 no_equ_14 no_equ_17 no_equ_19 distance no_equ_21 ads_site
1 Cu54Li - ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 - - 1.865 - f
2 BeCu54 - ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613 - 1.012 - f
3 Cu54B - ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007 - 0.409 - f
4 Cu54C ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 0.260 ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928 f
5 Cu54N - ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004 ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 0.399 - f
6 Cu54O - ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 - - 0.772 - f
7 Cu54F - ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 - - 1.238 - f
8 Cu54Ar ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 3.861 ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 f