Au45H

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 127
Total energy -141.912 eV
Maximum force 0.009 eV/Ang
Maximum stress on unit cell 0.014 eV/Ang3
Sum of atomic masses in unit cell 8864.504 au
Age 13.216 months
Items
Dipole_val -0.104
ads_E -2.108
ads_site 2h
atom_E -1.120
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 0.774
Chemical formula Au45H
Magnetic moment 0.000 au
Number of atoms 46
Periodic boundary conditions [ True True True]
plane_index 111
slab_E -138.685
str_E -141.912
Random (unique) ID 92a928ab8511a362a4ce961df6054787
Username hecc
Volume of unit cell 2322.637 Ang3