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 190
Total energy -138.746 eV
Maximum force 0.007 eV/Ang
Maximum stress on unit cell 0.015 eV/Ang3
Sum of atomic masses in unit cell 8883.675 au
Age 14.547 months
Items
Dipole_val -0.014
ads_E -0.049
ads_site 0t
atom_E -0.013
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 3.687
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 -138.746
Random (unique) ID 3bf6dac45f6f4e0a82b1d311d73aeee6
Username hecc
Volume of unit cell 2322.637 Ang3