Cu54F

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 585
Total energy -197.040 eV
Maximum force 0.010 eV/Ang
Maximum stress on unit cell 0.006 eV/Ang3
Sum of atomic masses in unit cell 3450.482 au
Age 14.530 months
Items
Dipole_val 1.950
ads_E -3.771
ads_site 0t
atom_E -0.424
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 1.854
Chemical formula Cu54F
Magnetic moment 0.000 au
Number of atoms 55
Periodic boundary conditions [ True True True]
plane_index 111
slab_E -192.845
str_E -197.040
Random (unique) ID 235ed279ccb5fa6732e73ec4310c0d7e
Username hecc
Volume of unit cell 1730.483 Ang3