↓
ID
✕
|
Formula
✕
|
no_equ_4
✕
|
atom_E
✕
|
Maximum force
✕
|
Charge
✕
|
no_equ_30
✕
|
Username
✕
|
no_equ_8
✕
|
no_equ_29
✕
|
no_equ_17
✕
|
PBC
✕
|
no_equ_13
✕
|
no_equ_18
✕
|
ads_E
✕
|
no_equ_31
✕
|
no_equ_15
✕
|
plane_index
✕
|
1
|
Cu54Li
|
ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141
|
-0.299
|
0.009
|
0.000
|
-
|
hecc
|
ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940
|
-
|
-
|
TTT
|
ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126
|
-
|
-2.222
|
-
|
ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066
|
100
|
2
|
BeCu54
|
ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616
|
-0.039
|
0.010
|
0.000
|
-
|
hecc
|
ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327
|
-
|
ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613
|
TTT
|
ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465
|
ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761
|
-2.934
|
-
|
ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774
|
100
|
3
|
Cu54B
|
ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662
|
-0.349
|
0.005
|
0.000
|
-
|
hecc
|
ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122
|
-
|
ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007
|
TTT
|
ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236
|
-
|
-5.472
|
-
|
ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180
|
100
|
4
|
Cu54C
|
ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427
|
-1.248
|
0.010
|
0.000
|
-
|
hecc
|
ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472
|
-
|
ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025
|
TTT
|
ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632
|
ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335
|
-6.254
|
-
|
ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345
|
100
|
5
|
Cu54N
|
ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725
|
-3.124
|
0.005
|
0.000
|
-
|
hecc
|
ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917
|
-
|
ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004
|
TTT
|
ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042
|
ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002
|
-4.599
|
-
|
ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016
|
100
|
6
|
Cu54O
|
ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406
|
-1.533
|
0.008
|
0.000
|
-
|
hecc
|
ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973
|
-
|
-
|
TTT
|
ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321
|
-
|
-5.385
|
-
|
ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174
|
100
|
7
|
Cu54F
|
ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335
|
-0.424
|
0.006
|
0.000
|
-
|
hecc
|
ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537
|
-
|
-
|
TTT
|
ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801
|
-
|
-4.264
|
-
|
ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666
|
100
|
8
|
Cu54Ar
|
ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057
|
-0.025
|
0.007
|
0.000
|
ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005
|
hecc
|
ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017
|
ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005
|
ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006
|
TTT
|
ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009
|
ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005
|
0.020
|
ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005
|
ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007
|
100
|