Au54Ar

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 36
Total energy -165.093 eV
Maximum force 0.008 eV/Ang
Maximum stress on unit cell 0.011 eV/Ang3
Sum of atomic masses in unit cell 10676.143 au
Age 14.531 months
Items
Dipole_val -0.099
ads_E -0.004
ads_site 1b
atom_E -0.025
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 3.651
Chemical formula Au54Ar
Magnetic moment 0.000 au
Number of atoms 55
Periodic boundary conditions [ True True True]
plane_index 100
slab_E -165.064
str_E -165.093
Random (unique) ID 72cf66dcc7758f7ef7dfeaee452e861c
Username hecc
Volume of unit cell 2654.442 Ang3