Au45O

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 188
Total energy -142.393 eV
Maximum force 0.010 eV/Ang
Maximum stress on unit cell 0.013 eV/Ang3
Sum of atomic masses in unit cell 8879.495 au
Age 14.546 months
Items
Dipole_val 2.145
ads_E -2.175
ads_site 0t
atom_E -1.533
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 1.917
Chemical formula Au45O
Magnetic moment 0.000 au
Number of atoms 46
Periodic boundary conditions [ True True True]
plane_index 111
slab_E -138.685
str_E -142.393
Random (unique) ID e57e889e382256bac2fb9388139fea74
Username hecc
Volume of unit cell 2322.637 Ang3