ASE database

Displaying rows 1-8 out of 8
Formula ✕ no_equ_28 ✕ no_equ_27 ✕ no_equ_2 ✕ Number of atoms ✕ no_equ_18 ✕ no_equ_25 ✕ no_equ_30 ✕ Charge ✕ no_equ_12 ✕ no_equ_15 ✕ no_equ_11 ✕ distance ✕ Maximum force ✕ no_equ_16 ✕ str_E ✕
Cu54Li - - ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567 55 - - - 0.000 ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165 ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244 1.865 0.009 ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058 -193.113
BeCu54 - - ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415 55 ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 - - 0.000 ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632 ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313 1.012 0.010 ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696 -193.566
Cu54B - - ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180 55 - - - 0.000 ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303 ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989 0.409 0.005 ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007 -196.413
Cu54C - - ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067 55 ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 - - 0.000 ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531 ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693 0.260 0.010 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513 -198.094
Cu54N - - ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156 55 ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 - - 0.000 ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068 ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162 0.399 0.005 ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007 -198.315
Cu54O - - ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909 55 - - - 0.000 ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372 ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537 0.772 0.008 ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168 -197.510
Cu54F - - ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637 55 - - - 0.000 ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889 ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125 1.238 0.006 - -195.280
Cu54Ar ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 55 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 0.000 ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 3.861 0.007 ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 -190.598