Cu54N

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 5
Total energy -198.315 eV
Maximum force 0.005 eV/Ang
Maximum stress on unit cell 0.007 eV/Ang3
Sum of atomic masses in unit cell 3445.491 au
Age 14.510 months

Miscellaneous

Items
Dipole_val 0.356
ads_E -4.599
ads_site f
atom_E -3.124
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 0.399
Chemical formula Cu54N
Magnetic moment -0.000 au
Number of atoms 55
no_equ_1 ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448
no_equ_10 ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433
no_equ_11 ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162
no_equ_12 ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068
no_equ_13 ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042
no_equ_14 ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030
no_equ_15 ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016
no_equ_16 ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007
no_equ_17 ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004
no_equ_18 ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002
no_equ_19 ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002
no_equ_2 ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156
no_equ_3 ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570
no_equ_4 ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725
no_equ_5 ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655
no_equ_6 ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404
no_equ_7 ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705
no_equ_8 ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917
no_equ_9 ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933
Periodic boundary conditions [ True True True]
plane_index 100
slab_E -190.592
str_E -198.315
Random (unique) ID 60a978082364e2a3881d78c2d8135e32
Username hecc
Volume of unit cell 1730.483 Ang3