Au54F

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 9
Total energy -168.695 eV
Maximum force 0.005 eV/Ang
Maximum stress on unit cell 0.011 eV/Ang3
Sum of atomic masses in unit cell 10655.193 au
Age 14.511 months
Items
Dipole_val 1.029
ads_E -3.208
ads_site 2f
atom_E -0.424
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 1.259
Chemical formula Au54F
Magnetic moment 0.000 au
Number of atoms 55
Periodic boundary conditions [ True True True]
plane_index 100
slab_E -165.064
str_E -168.695
Random (unique) ID b38c2605227b874e3dc7b7e13f277db9
Username hecc
Volume of unit cell 2654.442 Ang3