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 17
Total energy -185.935 eV
Maximum force 0.490 eV/Ang
Maximum stress on unit cell 0.020 eV/Ang3
Sum of atomic masses in unit cell 3064.215 au
Age 58.675 months

Miscellaneous

Items
absorped_atom N
absorped_pos b1
absorption_energy -18.509
absorption_structural_energy -185.935
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 0.985
delta_charge_hirf 1.942
dipole_bader 6.703
dipole_hirf 13.209
Chemical formula Cu48N
index (110)
layer_distance 1.416
Magnetic moment -0.000 au
Number of atoms 49
Periodic boundary conditions [ True True True]
Random (unique) ID 71dd5a7857cd97687727dd42ad913bd5
Username hecc
Volume of unit cell 1599.670 Ang3