Cu48B

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 32
Total energy -181.919 eV
Maximum force 0.504 eV/Ang
Maximum stress on unit cell 0.021 eV/Ang3
Sum of atomic masses in unit cell 3061.018 au
Age 58.677 months

Miscellaneous

Items
absorped_atom B
absorped_pos t
absorption_energy -17.342
absorption_structural_energy -181.919
adsorption_atomic_energy -0.276
adsorption_surface_energy -164.302
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
delta_charge_bader 0.093
delta_charge_hirf 0.395
dipole_bader 0.822
dipole_hirf 3.492
Chemical formula Cu48B
index (110)
layer_distance 1.841
Magnetic moment 0.035 au
Number of atoms 49
Periodic boundary conditions [ True True True]
Random (unique) ID 209d581b306050e75f52d96c32f899b0
Username hecc
Volume of unit cell 1599.670 Ang3