↓
ID
✕
|
Formula
✕
|
no_equ_6
✕
|
slab_E
✕
|
no_equ_10
✕
|
ads_site
✕
|
Volume
✕
|
Dipole_val
✕
|
no_equ_12
✕
|
Calculator
✕
|
no_equ_18
✕
|
Number of atoms
✕
|
no_equ_16
✕
|
plane_index
✕
|
no_equ_21
✕
|
ads_E
✕
|
no_equ_13
✕
|
atom_E
✕
|
no_equ_1
✕
|
no_equ_9
✕
|
no_equ_25
✕
|
no_equ_5
✕
|
no_equ_28
✕
|
no_equ_29
✕
|
PBC
✕
|
no_equ_11
✕
|
Magnetic moment
✕
|
no_equ_4
✕
|
Username
✕
|
no_equ_17
✕
|
no_equ_8
✕
|
no_equ_14
✕
|
str_E
✕
|
no_equ_30
✕
|
no_equ_27
✕
|
no_equ_26
✕
|
Maximum stress
✕
|
Mass
✕
|
no_equ_7
✕
|
no_equ_3
✕
|
1
|
Cu54Li
|
ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776
|
-190.592
|
ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582
|
f
|
1730.483
|
-2.989
|
ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165
|
vasp
|
-
|
55
|
ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058
|
100
|
-
|
-2.222
|
ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126
|
-0.299
|
ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046
|
ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744
|
-
|
ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040
|
-
|
-
|
TTT
|
ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244
|
0.000
|
ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141
|
hecc
|
-
|
ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940
|
ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084
|
-193.113
|
-
|
-
|
-
|
0.009
|
3438.424
|
ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290
|
ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949
|
2
|
BeCu54
|
ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506
|
-190.592
|
ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501
|
f
|
1730.483
|
-0.069
|
ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632
|
vasp
|
ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761
|
55
|
ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696
|
100
|
-
|
-2.934
|
ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465
|
-0.039
|
ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046
|
ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653
|
-
|
ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935
|
-
|
-
|
TTT
|
ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313
|
-0.000
|
ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616
|
hecc
|
ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613
|
ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327
|
ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448
|
-193.566
|
-
|
-
|
-
|
0.008
|
3440.496
|
ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799
|
ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237
|
3
|
Cu54B
|
ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361
|
-190.592
|
ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045
|
f
|
1730.483
|
0.558
|
ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303
|
vasp
|
-
|
55
|
ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007
|
100
|
-
|
-5.472
|
ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236
|
-0.349
|
ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781
|
ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278
|
-
|
ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579
|
-
|
-
|
TTT
|
ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989
|
0.000
|
ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662
|
hecc
|
ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007
|
ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122
|
ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193
|
-196.413
|
-
|
-
|
-
|
0.008
|
3442.294
|
ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794
|
ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490
|
4
|
Cu54C
|
ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915
|
-190.592
|
ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339
|
f
|
1730.483
|
0.431
|
ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531
|
vasp
|
ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335
|
55
|
ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513
|
100
|
ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928
|
-6.254
|
ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632
|
-1.248
|
ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493
|
ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037
|
-
|
ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223
|
-
|
-
|
TTT
|
ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693
|
-0.000
|
ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427
|
hecc
|
ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025
|
ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472
|
ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371
|
-198.094
|
-
|
-
|
-
|
0.008
|
3443.495
|
ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061
|
ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762
|
5
|
Cu54N
|
ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404
|
-190.592
|
ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433
|
f
|
1730.483
|
0.356
|
ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068
|
vasp
|
ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002
|
55
|
ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007
|
100
|
-
|
-4.599
|
ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042
|
-3.124
|
ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448
|
ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933
|
-
|
ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655
|
-
|
-
|
TTT
|
ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162
|
-0.000
|
ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725
|
hecc
|
ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004
|
ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917
|
ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030
|
-198.315
|
-
|
-
|
-
|
0.007
|
3445.491
|
ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705
|
ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570
|
6
|
Cu54O
|
ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883
|
-190.592
|
ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945
|
f
|
1730.483
|
0.473
|
ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372
|
vasp
|
-
|
55
|
ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168
|
100
|
-
|
-5.385
|
ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321
|
-1.533
|
ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372
|
ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842
|
-
|
ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283
|
-
|
-
|
TTT
|
ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537
|
0.000
|
ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406
|
hecc
|
-
|
ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973
|
ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507
|
-197.510
|
-
|
-
|
-
|
0.009
|
3447.483
|
ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941
|
ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226
|
7
|
Cu54F
|
ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859
|
-190.592
|
ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287
|
f
|
1730.483
|
0.677
|
ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889
|
vasp
|
-
|
55
|
-
|
100
|
-
|
-4.264
|
ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801
|
-0.424
|
ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084
|
ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006
|
-
|
ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212
|
-
|
-
|
TTT
|
ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125
|
-0.000
|
ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335
|
hecc
|
-
|
ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537
|
ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769
|
-195.280
|
-
|
-
|
-
|
0.009
|
3450.482
|
ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138
|
ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090
|
8
|
Cu54Ar
|
ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007
|
-190.592
|
ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014
|
f
|
1730.483
|
-0.049
|
ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010
|
vasp
|
ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005
|
55
|
ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006
|
100
|
ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005
|
0.020
|
ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009
|
-0.025
|
ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500
|
ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016
|
ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005
|
ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014
|
ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005
|
ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005
|
TTT
|
ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012
|
-0.000
|
ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057
|
hecc
|
ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006
|
ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017
|
ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008
|
-190.598
|
ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005
|
ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005
|
ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005
|
0.009
|
3471.432
|
ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015
|
ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139
|