Cu48N

Basic properties

Axis x y z Periodic
1 7.266 0.000 0.000 True
2 0.000 7.266 0.000 True
3 0.000 0.000 24.083 True
Lengths: 7.266 7.266 24.083
Angles: 90.000 90.000 90.000
band structure
dos
Key Value
Uniqe row ID 3
Total energy -193.479 eV
Maximum force 0.369 eV/Ang
Maximum stress on unit cell 0.025 eV/Ang3
Sum of atomic masses in unit cell 3064.215 au
Age 58.675 months

Miscellaneous

Items
absorped_atom N
absorped_pos b
absorption_energy -21.140
absorption_structural_energy -193.479
adsorption_atomic_energy -3.124
adsorption_surface_energy -169.214
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
delta_charge_bader 0.756
delta_charge_hirf 1.110
dipole_bader 3.934
dipole_hirf 5.776
Chemical formula Cu48N
index (100)
layer_distance 1.083
Magnetic moment 0.000 au
Number of atoms 49
Periodic boundary conditions [ True True True]
Random (unique) ID 4a904ca65ae029000faaa599f3b22353
Username hecc
Volume of unit cell 1271.601 Ang3