Au45F

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 153
Total energy -142.326 eV
Maximum force 0.009 eV/Ang
Maximum stress on unit cell 0.012 eV/Ang3
Sum of atomic masses in unit cell 8882.494 au
Age 14.547 months
Items
Dipole_val 0.954
ads_E -3.217
ads_site 3h
atom_E -0.424
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 1.427
Chemical formula Au45F
Magnetic moment 0.000 au
Number of atoms 46
Periodic boundary conditions [ True True True]
plane_index 111
slab_E -138.685
str_E -142.326
Random (unique) ID 200977e8ec09244813307f15077a75e9
Username hecc
Volume of unit cell 2322.637 Ang3