Cu48F

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 22
Total energy -183.493 eV
Maximum force 0.505 eV/Ang
Maximum stress on unit cell 0.022 eV/Ang3
Sum of atomic masses in unit cell 3069.206 au
Age 58.675 months

Miscellaneous

Items
absorped_atom F
absorped_pos b1
absorption_energy -18.767
absorption_structural_energy -183.493
adsorption_atomic_energy -0.424
adsorption_surface_energy -164.302
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
delta_charge_bader 0.695
delta_charge_hirf 0.578
dipole_bader 3.985
dipole_hirf 3.313
Chemical formula Cu48F
index (110)
layer_distance 1.193
Magnetic moment 0.000 au
Number of atoms 49
Periodic boundary conditions [ True True True]
Random (unique) ID 76030edc9576046407e00bbc92e1fa60
Username hecc
Volume of unit cell 1599.670 Ang3