Au45Ar

Axis x y z Periodic
1 8.895 0.000 0.000 True
2 4.448 7.704 0.000 True
3 0.000 0.000 33.894 True
Lengths: 8.895 8.895 33.894
Angles: 90.000 90.000 60.000
band structure
dos
Key Value
Uniqe row ID 162
Total energy -138.748 eV
Maximum force 0.006 eV/Ang
Maximum stress on unit cell 0.015 eV/Ang3
Sum of atomic masses in unit cell 8903.444 au
Age 16.527 months
Items
Dipole_val -0.097
ads_E -0.038
ads_site 3h
atom_E -0.025
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 3.632
Chemical formula Au45Ar
Magnetic moment 0.000 au
Number of atoms 46
Periodic boundary conditions [ True True True]
plane_index 111
slab_E -138.685
str_E -138.748
Random (unique) ID 2c0a59b3a9ea3a22f6cd7602ac89354b
Username hecc
Volume of unit cell 2322.637 Ang3