Cu48C

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 45
Total energy -194.800 eV
Maximum force 0.262 eV/Ang
Maximum stress on unit cell 0.016 eV/Ang3
Sum of atomic masses in unit cell 3062.219 au
Age 58.677 months

Miscellaneous

Items
absorped_atom C
absorped_pos h2
absorption_energy -22.038
absorption_structural_energy -194.800
adsorption_atomic_energy -1.247
adsorption_surface_energy -171.516
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
delta_charge_bader 0.625
delta_charge_hirf 1.592
dipole_bader 2.763
dipole_hirf 7.036
Chemical formula Cu48C
index (111)
layer_distance 0.920
Magnetic moment 0.000 au
Number of atoms 49
Periodic boundary conditions [ True True True]
Random (unique) ID ec4051423905e4d703daf276273baaf6
Username hecc
Volume of unit cell 1165.492 Ang3