Dipole_val |
-0.049 |
ads_E |
0.020 |
ads_site |
f |
atom_E |
-0.025 |
ASE-calculator name |
vasp |
Net charge in unit cell |
0.000 |e| |
distance |
3.861 |
Chemical formula |
Cu54Ar |
Magnetic moment |
-0.000 au |
Number of atoms |
55 |
no_equ_1 |
ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 |
no_equ_10 |
ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014 |
no_equ_11 |
ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012 |
no_equ_12 |
ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010 |
no_equ_13 |
ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009 |
no_equ_14 |
ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 |
no_equ_15 |
ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 |
no_equ_16 |
ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006 |
no_equ_17 |
ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006 |
no_equ_18 |
ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 |
no_equ_19 |
ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 |
no_equ_2 |
ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278 |
no_equ_20 |
ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 |
no_equ_21 |
ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005 |
no_equ_22 |
ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 |
no_equ_23 |
ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005 |
no_equ_24 |
ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005 |
no_equ_25 |
ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005 |
no_equ_26 |
ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 |
no_equ_27 |
ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005 |
no_equ_28 |
ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 |
no_equ_29 |
ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 |
no_equ_3 |
ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139 |
no_equ_30 |
ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005 |
no_equ_31 |
ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005 |
no_equ_4 |
ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057 |
no_equ_5 |
ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 |
no_equ_6 |
ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 |
no_equ_7 |
ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 |
no_equ_8 |
ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 |
no_equ_9 |
ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016 |
Periodic boundary conditions |
[ True True True] |
plane_index |
100 |
slab_E |
-190.592 |
str_E |
-190.598 |
Random (unique) ID |
7eb55b93620057c199bf69aaf580c616 |
Username |
hecc |
Volume of unit cell |
1730.483 Ang3 |