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ID
✕
|
Formula
✕
|
no_equ_24
✕
|
no_equ_22
✕
|
no_equ_13
✕
|
no_equ_11
✕
|
ads_site
✕
|
Calculator
✕
|
no_equ_25
✕
|
no_equ_21
✕
|
no_equ_19
✕
|
no_equ_18
✕
|
no_equ_28
✕
|
Username
✕
|
Charge
✕
|
no_equ_1
✕
|
no_equ_7
✕
|
1
|
Cu54Li
|
-
|
-
|
ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126
|
ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244
|
f
|
vasp
|
-
|
-
|
-
|
-
|
-
|
hecc
|
0.000
|
ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046
|
ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290
|
2
|
BeCu54
|
-
|
-
|
ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465
|
ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313
|
f
|
vasp
|
-
|
-
|
-
|
ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761
|
-
|
hecc
|
0.000
|
ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046
|
ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799
|
3
|
Cu54B
|
-
|
-
|
ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236
|
ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989
|
f
|
vasp
|
-
|
-
|
-
|
-
|
-
|
hecc
|
0.000
|
ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781
|
ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794
|
4
|
Cu54C
|
-
|
-
|
ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632
|
ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693
|
f
|
vasp
|
-
|
ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928
|
ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837
|
ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335
|
-
|
hecc
|
0.000
|
ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493
|
ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061
|
5
|
Cu54N
|
-
|
-
|
ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042
|
ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162
|
f
|
vasp
|
-
|
-
|
ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002
|
ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002
|
-
|
hecc
|
0.000
|
ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448
|
ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705
|
6
|
Cu54O
|
-
|
-
|
ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321
|
ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537
|
f
|
vasp
|
-
|
-
|
-
|
-
|
-
|
hecc
|
0.000
|
ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372
|
ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941
|
7
|
Cu54F
|
-
|
-
|
ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801
|
ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125
|
f
|
vasp
|
-
|
-
|
-
|
-
|
-
|
hecc
|
0.000
|
ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084
|
ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138
|
8
|
Cu54Ar
|
ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005
|
ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005
|
ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009
|
ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012
|
f
|
vasp
|
ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005
|
ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005
|
ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005
|
ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005
|
ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005
|
hecc
|
0.000
|
ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500
|
ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015
|