Cu54H

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 523
Total energy -196.524 eV
Maximum force 0.005 eV/Ang
Maximum stress on unit cell 0.007 eV/Ang3
Sum of atomic masses in unit cell 3432.492 au
Age 14.530 months
Items
Dipole_val 0.013
ads_E -2.559
ads_site 2h
atom_E -1.120
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 0.915
Chemical formula Cu54H
Magnetic moment -0.000 au
Number of atoms 55
Periodic boundary conditions [ True True True]
plane_index 111
slab_E -192.845
str_E -196.524
Random (unique) ID 1874cdc9cbe318ea753110aca3327089
Username hecc
Volume of unit cell 1730.483 Ang3