Au54B

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 5
Total energy -171.055 eV
Maximum force 0.008 eV/Ang
Maximum stress on unit cell 0.011 eV/Ang3
Sum of atomic masses in unit cell 10647.005 au
Age 14.511 months
Items
Dipole_val -0.022
ads_E -5.643
ads_site 2f
atom_E -0.349
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 0.094
Chemical formula Au54B
Magnetic moment 0.000 au
Number of atoms 55
Periodic boundary conditions [ True True True]
plane_index 100
slab_E -165.064
str_E -171.055
Random (unique) ID 43cb88c285ec81c4b9ae6c3e4a43aeb1
Username hecc
Volume of unit cell 2654.442 Ang3