Au54Ne

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 28
Total energy -165.084 eV
Maximum force 0.009 eV/Ang
Maximum stress on unit cell 0.011 eV/Ang3
Sum of atomic masses in unit cell 10656.374 au
Age 14.530 months
Items
Dipole_val -0.015
ads_E -0.008
ads_site 1b
atom_E -0.013
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 3.533
Chemical formula Au54Ne
Magnetic moment 0.000 au
Number of atoms 55
Periodic boundary conditions [ True True True]
plane_index 100
slab_E -165.064
str_E -165.084
Random (unique) ID b9e97a9e64c329099864fcbcc4d3e3e5
Username hecc
Volume of unit cell 2654.442 Ang3