Cu72N

Axis x y z Periodic
1 7.713 0.000 0.000 True
2 0.000 10.908 0.000 True
3 0.000 0.000 25.710 True
Lengths: 7.713 10.908 25.710
Angles: 90.000 90.000 90.000
band structure
dos
Key Value
Uniqe row ID 475
Total energy -258.378 eV
Maximum force 0.007 eV/Ang
Maximum stress on unit cell 0.008 eV/Ang3
Sum of atomic masses in unit cell 4589.319 au
Age 14.530 months
Items
Dipole_val 1.547
ads_E -3.160
ads_site 3b
atom_E -3.124
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 1.014
Chemical formula Cu72N
Magnetic moment -0.000 au
Number of atoms 73
Periodic boundary conditions [ True True True]
plane_index 110
slab_E -252.094
str_E -258.378
Random (unique) ID cea909843ba73d609d2d78b7ac389038
Username hecc
Volume of unit cell 2163.104 Ang3