Au54Cl

Axis x y z Periodic
1 8.895 0.000 0.000 True
2 0.000 8.895 0.000 True
3 0.000 0.000 33.546 True
Lengths: 8.895 8.895 33.546
Angles: 90.000 90.000 90.000
band structure
dos
Key Value
Uniqe row ID 53
Total energy -167.708 eV
Maximum force 0.008 eV/Ang
Maximum stress on unit cell 0.010 eV/Ang3
Sum of atomic masses in unit cell 10671.645 au
Age 14.530 months
Items
Dipole_val 2.287
ads_E -2.402
ads_site 0t
atom_E -0.243
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 2.348
Chemical formula Au54Cl
Magnetic moment -0.000 au
Number of atoms 55
Periodic boundary conditions [ True True True]
plane_index 100
slab_E -165.064
str_E -167.708
Random (unique) ID 7a0f21421b031be218b513a7f1f9277e
Username hecc
Volume of unit cell 2654.442 Ang3