Au72N

Axis x y z Periodic
1 8.895 0.000 0.000 True
2 0.000 12.580 0.000 True
3 0.000 0.000 32.616 True
Lengths: 8.895 12.580 32.616
Angles: 90.000 90.000 90.000
band structure
dos
Key Value
Uniqe row ID 61
Total energy -223.660 eV
Maximum force 0.007 eV/Ang
Maximum stress on unit cell 0.013 eV/Ang3
Sum of atomic masses in unit cell 14195.600 au
Age 14.530 months
Items
Dipole_val 0.438
ads_E -2.009
ads_site 2f
atom_E -3.124
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 0.283
Chemical formula Au72N
Magnetic moment 0.000 au
Number of atoms 73
Periodic boundary conditions [ True True True]
plane_index 110
slab_E -218.527
str_E -223.660
Random (unique) ID f6947e00db22f7e22b5987451236eb1e
Username hecc
Volume of unit cell 3649.858 Ang3