Au54N

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 7
Total energy -170.577 eV
Maximum force 0.008 eV/Ang
Maximum stress on unit cell 0.011 eV/Ang3
Sum of atomic masses in unit cell 10650.202 au
Age 14.511 months
Items
Dipole_val 0.360
ads_E -2.390
ads_site 2f
atom_E -3.124
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 0.748
Chemical formula Au54N
Magnetic moment -0.000 au
Number of atoms 55
Periodic boundary conditions [ True True True]
plane_index 100
slab_E -165.064
str_E -170.577
Random (unique) ID b832b8034d48827b29e0c7eb6f63357c
Username hecc
Volume of unit cell 2654.442 Ang3