Cu54Ar

Basic properties

Axis x y z Periodic
1 7.713 0.000 0.000 True
2 0.000 7.713 0.000 True
3 0.000 0.000 29.088 True
Lengths: 7.713 7.713 29.088
Angles: 90.000 90.000 90.000
band structure
dos
Key Value
Uniqe row ID 8
Total energy -190.598 eV
Maximum force 0.007 eV/Ang
Maximum stress on unit cell 0.009 eV/Ang3
Sum of atomic masses in unit cell 3471.432 au
Age 7.332 months

Miscellaneous

Items
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