↓
ID
✕
|
no_equ_7
✕
|
Mass
✕
|
no_equ_5
✕
|
no_equ_22
✕
|
no_equ_25
✕
|
plane_index
✕
|
ads_E
✕
|
no_equ_20
✕
|
atom_E
✕
|
no_equ_18
✕
|
PBC
✕
|
Volume
✕
|
no_equ_14
✕
|
str_E
✕
|
no_equ_24
✕
|
1
|
ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290
|
17285.869
|
ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040
|
-
|
-
|
100
|
-2.222
|
-
|
-0.299
|
-
|
TTT
|
1730.483
|
ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084
|
-193.113
|
-
|
2
|
ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799
|
17285.869
|
ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935
|
-
|
-
|
100
|
-2.934
|
-
|
-0.039
|
ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761
|
TTT
|
1730.483
|
ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448
|
-193.566
|
-
|
3
|
ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794
|
17285.869
|
ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579
|
-
|
-
|
100
|
-5.472
|
-
|
-0.349
|
-
|
TTT
|
1730.483
|
ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193
|
-196.413
|
-
|
4
|
ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061
|
17285.869
|
ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223
|
-
|
-
|
100
|
-6.254
|
ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715
|
-1.248
|
ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335
|
TTT
|
1730.483
|
ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371
|
-198.094
|
-
|
5
|
ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705
|
17285.869
|
ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655
|
-
|
-
|
100
|
-4.599
|
-
|
-3.124
|
ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002
|
TTT
|
1730.483
|
ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030
|
-198.315
|
-
|
6
|
ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941
|
17285.869
|
ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283
|
-
|
-
|
100
|
-5.385
|
-
|
-1.533
|
-
|
TTT
|
1730.483
|
ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507
|
-197.510
|
-
|
7
|
ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138
|
17285.869
|
ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212
|
-
|
-
|
100
|
-4.264
|
-
|
-0.424
|
-
|
TTT
|
1730.483
|
ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769
|
-195.280
|
-
|
8
|
ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015
|
17285.869
|
ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014
|
ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005
|
ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005
|
100
|
0.020
|
ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005
|
-0.025
|
ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005
|
TTT
|
1730.483
|
ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008
|
-190.598
|
ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005
|