Cu54O

Axis x y z Periodic
1 7.713 0.000 0.000 True
2 3.857 6.680 0.000 True
3 0.000 0.000 33.588 True
Lengths: 7.713 7.713 33.588
Angles: 90.000 90.000 60.000
band structure
dos
Key Value
Uniqe row ID 530
Total energy -199.470 eV
Maximum force 0.013 eV/Ang
Maximum stress on unit cell 0.005 eV/Ang3
Sum of atomic masses in unit cell 3447.483 au
Age 14.531 months
Items
Dipole_val 0.779
ads_E -5.095
ads_site 2h
atom_E -1.530
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 1.074
Chemical formula Cu54O
Magnetic moment -0.000 au
Number of atoms 55
Periodic boundary conditions [ True True True]
plane_index 111
slab_E -192.845
str_E -199.470
Random (unique) ID ba17f0682b245bf2e1c697dd1b843a04
Username hecc
Volume of unit cell 1730.483 Ang3