Cu48B

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 12
Total energy -191.672 eV
Maximum force 0.383 eV/Ang
Maximum stress on unit cell 0.023 eV/Ang3
Sum of atomic masses in unit cell 3061.018 au
Age 58.675 months

Miscellaneous

Items
absorped_atom B
absorped_pos b
absorption_energy -22.182
absorption_structural_energy -191.672
adsorption_atomic_energy -0.276
adsorption_surface_energy -169.214
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
delta_charge_bader 0.021
delta_charge_hirf 1.150
dipole_bader 0.084
dipole_hirf 4.611
Chemical formula Cu48B
index (100)
layer_distance 0.835
Magnetic moment 0.000 au
Number of atoms 49
Periodic boundary conditions [ True True True]
Random (unique) ID 8e5e94d9d188a6247b0afd2fdb59819e
Username hecc
Volume of unit cell 1271.601 Ang3