Cu54Ar

Axis x y z Periodic
1 7.713 0.000 0.000 True
2 0.000 7.713 0.000 True
3 0.000 0.000 29.088 True
Lengths: 7.713 7.713 29.088
Angles: 90.000 90.000 90.000
band structure
dos
Key Value
Uniqe row ID 450
Total energy -190.597 eV
Maximum force 0.008 eV/Ang
Maximum stress on unit cell 0.009 eV/Ang3
Sum of atomic masses in unit cell 3471.432 au
Age 14.546 months
Items
Dipole_val -0.057
ads_E 0.021
ads_site 2b
atom_E -0.025
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 3.855
Chemical formula Cu54Ar
Magnetic moment -0.000 au
Number of atoms 55
Periodic boundary conditions [ True True True]
plane_index 100
slab_E -190.592
str_E -190.597
Random (unique) ID 7dd45f2f3a09adaaebcc3848938e95a0
Username hecc
Volume of unit cell 1730.483 Ang3