Au72B

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 59
Total energy -223.965 eV
Maximum force 0.009 eV/Ang
Maximum stress on unit cell 0.014 eV/Ang3
Sum of atomic masses in unit cell 14192.403 au
Age 14.531 months
Items
Dipole_val 0.170
ads_E -5.089
ads_site 2f
atom_E -0.349
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 0.212
Chemical formula Au72B
Magnetic moment 0.000 au
Number of atoms 73
Periodic boundary conditions [ True True True]
plane_index 110
slab_E -218.527
str_E -223.965
Random (unique) ID 60ab46808ecbd20d0dad4eb2c6eaf86c
Username hecc
Volume of unit cell 3649.858 Ang3