Au45Ne

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 136
Total energy -138.747 eV
Maximum force 0.009 eV/Ang
Maximum stress on unit cell 0.015 eV/Ang3
Sum of atomic masses in unit cell 8883.675 au
Age 14.546 months
Items
Dipole_val -0.009
ads_E -0.050
ads_site 2h
atom_E -0.013
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 3.625
Chemical formula Au45Ne
Magnetic moment 0.000 au
Number of atoms 46
Periodic boundary conditions [ True True True]
plane_index 111
slab_E -138.685
str_E -138.747
Random (unique) ID fe27be51d192ef064b38e354c274edb5
Username hecc
Volume of unit cell 2322.637 Ang3