Au54O

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 44
Total energy -168.874 eV
Maximum force 0.009 eV/Ang
Maximum stress on unit cell 0.010 eV/Ang3
Sum of atomic masses in unit cell 10652.194 au
Age 14.531 months
Items
Dipole_val 2.393
ads_E -2.278
ads_site 0t
atom_E -1.533
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 1.899
Chemical formula Au54O
Magnetic moment 0.000 au
Number of atoms 55
Periodic boundary conditions [ True True True]
plane_index 100
slab_E -165.064
str_E -168.874
Random (unique) ID 2735d53c342d80d1f78db97ee86d5970
Username hecc
Volume of unit cell 2654.442 Ang3