Cu48N

Basic properties

Axis x y z Periodic
1 7.266 0.000 0.000 True
2 0.000 10.276 0.000 True
3 0.000 0.000 21.423 True
Lengths: 7.266 10.276 21.423
Angles: 90.000 90.000 90.000
band structure
dos
Key Value
Uniqe row ID 18
Total energy -183.344 eV
Maximum force 0.530 eV/Ang
Maximum stress on unit cell 0.022 eV/Ang3
Sum of atomic masses in unit cell 3064.215 au
Age 58.675 months

Miscellaneous

Items
absorped_atom N
absorped_pos t
absorption_energy -15.918
absorption_structural_energy -183.344
adsorption_atomic_energy -3.124
adsorption_surface_energy -164.302
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
delta_charge_bader 0.623
delta_charge_hirf 0.749
dipole_bader 5.033
dipole_hirf 6.049
Chemical formula Cu48N
index (110)
layer_distance 1.682
Magnetic moment 0.007 au
Number of atoms 49
Periodic boundary conditions [ True True True]
Random (unique) ID d11b650ac078f92599cf59cdbef0d019
Username hecc
Volume of unit cell 1599.670 Ang3