Au45Si

Axis x y z Periodic
1 8.895 0.000 0.000 True
2 4.448 7.704 0.000 True
3 0.000 0.000 33.894 True
Lengths: 8.895 8.895 33.894
Angles: 90.000 90.000 60.000
band structure
dos
Key Value
Uniqe row ID 176
Total energy -143.769 eV
Maximum force 0.010 eV/Ang
Maximum stress on unit cell 0.013 eV/Ang3
Sum of atomic masses in unit cell 8891.581 au
Age 14.546 months
Items
Dipole_val -0.472
ads_E -4.255
ads_site 1b
atom_E -0.830
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 1.508
Chemical formula Au45Si
Magnetic moment 0.000 au
Number of atoms 46
Periodic boundary conditions [ True True True]
plane_index 111
slab_E -138.685
str_E -143.769
Random (unique) ID e82bed4d96911fb769d0152c2a3768a3
Username hecc
Volume of unit cell 2322.637 Ang3