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 33
Total energy -185.004 eV
Maximum force 0.627 eV/Ang
Maximum stress on unit cell 0.021 eV/Ang3
Sum of atomic masses in unit cell 3062.219 au
Age 58.677 months

Miscellaneous

Items
absorped_atom C
absorped_pos f
absorption_energy -19.455
absorption_structural_energy -185.004
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 0.861
delta_charge_hirf 2.671
dipole_bader 8.123
dipole_hirf 25.194
Chemical formula Cu48C
index (110)
layer_distance 1.964
Magnetic moment 0.000 au
Number of atoms 49
Periodic boundary conditions [ True True True]
Random (unique) ID b11742114889f4974f2892fa129c1123
Username hecc
Volume of unit cell 1599.670 Ang3