Cu48C

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 34
Total energy -185.714 eV
Maximum force 0.493 eV/Ang
Maximum stress on unit cell 0.020 eV/Ang3
Sum of atomic masses in unit cell 3062.219 au
Age 58.677 months

Miscellaneous

Items
absorped_atom C
absorped_pos b1
absorption_energy -20.166
absorption_structural_energy -185.714
adsorption_atomic_energy -1.247
adsorption_surface_energy -164.302
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
delta_charge_bader 0.718
delta_charge_hirf 2.534
dipole_bader 4.979
dipole_hirf 17.578
Chemical formula Cu48C
index (110)
layer_distance 1.444
Magnetic moment -0.007 au
Number of atoms 49
Periodic boundary conditions [ True True True]
Random (unique) ID 8d2ddc42663b1990502f4f650f7936b2
Username hecc
Volume of unit cell 1599.670 Ang3