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 566
Total energy -199.469 eV
Maximum force 0.007 eV/Ang
Maximum stress on unit cell 0.005 eV/Ang3
Sum of atomic masses in unit cell 3447.483 au
Age 14.511 months
Items
Dipole_val 0.781
ads_E -5.094
ads_site 1b
atom_E -1.530
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 1.073
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 -199.469
Random (unique) ID e2d830a3ff76f4bd373cefecedf437d3
Username hecc
Volume of unit cell 1730.483 Ang3