Cu48B

Basic properties

Axis x y z Periodic
1 10.276 0.000 0.000 True
2 -2.569 4.450 0.000 True
3 0.000 0.000 25.488 True
Lengths: 10.276 5.138 25.488
Angles: 90.000 90.000 120.000
band structure
dos
Key Value
Uniqe row ID 43
Total energy -193.439 eV
Maximum force 0.271 eV/Ang
Maximum stress on unit cell 0.016 eV/Ang3
Sum of atomic masses in unit cell 3061.018 au
Age 58.677 months

Miscellaneous

Items
absorped_atom B
absorped_pos h2
absorption_energy -21.647
absorption_structural_energy -193.439
adsorption_atomic_energy -0.276
adsorption_surface_energy -171.516
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
delta_charge_bader 0.067
delta_charge_hirf 0.943
dipole_bader 0.354
dipole_hirf 5.010
Chemical formula Cu48B
index (111)
layer_distance 1.106
Magnetic moment -0.000 au
Number of atoms 49
Periodic boundary conditions [ True True True]
Random (unique) ID f5e65b6df5efaa4dfdb9f7b5b8397d6f
Username hecc
Volume of unit cell 1165.492 Ang3