Au54H

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 19
Total energy -168.428 eV
Maximum force 0.010 eV/Ang
Maximum stress on unit cell 0.011 eV/Ang3
Sum of atomic masses in unit cell 10637.203 au
Age 14.511 months
Items
Dipole_val -0.004
ads_E -2.247
ads_site 1b
atom_E -1.117
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 0.885
Chemical formula Au54H
Magnetic moment 0.000 au
Number of atoms 55
Periodic boundary conditions [ True True True]
plane_index 100
slab_E -165.064
str_E -168.428
Random (unique) ID fe815704d648a3a82147edf7525434eb
Username hecc
Volume of unit cell 2654.442 Ang3