Cu54Li

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 1
Total energy -193.113 eV
Maximum force 0.009 eV/Ang
Maximum stress on unit cell 0.009 eV/Ang3
Sum of atomic masses in unit cell 3438.424 au
Age 14.510 months

Miscellaneous

Items
Dipole_val -2.989
ads_E -2.222
ads_site f
atom_E -0.299
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 1.865
Chemical formula Cu54Li
Magnetic moment 0.000 au
Number of atoms 55
no_equ_1 ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046
no_equ_10 ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582
no_equ_11 ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244
no_equ_12 ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165
no_equ_13 ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126
no_equ_14 ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084
no_equ_15 ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066
no_equ_16 ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058
no_equ_2 ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567
no_equ_3 ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949
no_equ_4 ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141
no_equ_5 ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040
no_equ_6 ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776
no_equ_7 ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290
no_equ_8 ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940
no_equ_9 ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744
Periodic boundary conditions [ True True True]
plane_index 100
slab_E -190.592
str_E -193.113
Random (unique) ID 33e76b44fbbb19b265a4458a691630a6
Username hecc
Volume of unit cell 1730.483 Ang3