Cu48O

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 42
Total energy -195.476 eV
Maximum force 0.301 eV/Ang
Maximum stress on unit cell 0.017 eV/Ang3
Sum of atomic masses in unit cell 3066.207 au
Age 58.677 months

Miscellaneous

Items
absorped_atom O
absorped_pos h1
absorption_energy -22.428
absorption_structural_energy -195.476
adsorption_atomic_energy -1.532
adsorption_surface_energy -171.516
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
delta_charge_bader 0.929
delta_charge_hirf 1.080
dipole_bader 4.770
dipole_hirf 5.546
Chemical formula Cu48O
index (111)
layer_distance 1.069
Magnetic moment 0.000 au
Number of atoms 49
Periodic boundary conditions [ True True True]
Random (unique) ID caa0727757d17959805308edc0b72536
Username hecc
Volume of unit cell 1165.492 Ang3