Au45N

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 133
Total energy -144.187 eV
Maximum force 0.006 eV/Ang
Maximum stress on unit cell 0.012 eV/Ang3
Sum of atomic masses in unit cell 8877.503 au
Age 14.545 months
Items
Dipole_val 0.338
ads_E -2.382
ads_site 2h
atom_E -3.120
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 0.856
Chemical formula Au45N
Magnetic moment -0.001 au
Number of atoms 46
Periodic boundary conditions [ True True True]
plane_index 111
slab_E -138.685
str_E -144.187
Random (unique) ID dddb627dfab704fe68954907c899d114
Username hecc
Volume of unit cell 2322.637 Ang3