Ag45Al

Axis x y z Periodic
1 8.800 0.000 0.000 True
2 4.400 7.621 0.000 True
3 0.000 0.000 33.531 True
Lengths: 8.800 8.800 33.531
Angles: 90.000 90.000 60.000
band structure
dos
Key Value
Uniqe row ID 337
Total energy -119.166 eV
Maximum force 0.010 eV/Ang
Maximum stress on unit cell 0.005 eV/Ang3
Sum of atomic masses in unit cell 4881.051 au
Age 16.536 months
Items
Dipole_val -0.599
ads_E -2.553
ads_site 2h
atom_E -0.295
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 1.930
Chemical formula Ag45Al
Magnetic moment 0.000 au
Number of atoms 46
Periodic boundary conditions [ True True True]
plane_index 111
slab_E -116.318
str_E -119.166
Random (unique) ID 7c9d67cea92291162e45282342029446
Username hecc
Volume of unit cell 2248.827 Ang3