Cu54Ar

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 576
Total energy -192.880 eV
Maximum force 0.012 eV/Ang
Maximum stress on unit cell 0.007 eV/Ang3
Sum of atomic masses in unit cell 3471.432 au
Age 14.531 months
Items
Dipole_val -0.041
ads_E -0.009
ads_site 1b
atom_E -0.025
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 4.003
Chemical formula Cu54Ar
Magnetic moment -0.000 au
Number of atoms 55
Periodic boundary conditions [ True True True]
plane_index 111
slab_E -192.845
str_E -192.880
Random (unique) ID 8dcd1b3df399b36c36e5509f9c3d994a
Username hecc
Volume of unit cell 1730.483 Ang3