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 169
Total energy -144.416 eV
Maximum force 0.009 eV/Ang
Maximum stress on unit cell 0.012 eV/Ang3
Sum of atomic masses in unit cell 8877.503 au
Age 14.546 months
Items
Dipole_val 0.380
ads_E -2.611
ads_site 1b
atom_E -3.120
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 0.890
Chemical formula Au45N
Magnetic moment 0.000 au
Number of atoms 46
Periodic boundary conditions [ True True True]
plane_index 111
slab_E -138.685
str_E -144.416
Random (unique) ID 334cfd47e9270b2ee63d0c47dcc760f1
Username hecc
Volume of unit cell 2322.637 Ang3