Au54Si

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 14
Total energy -170.944 eV
Maximum force 0.006 eV/Ang
Maximum stress on unit cell 0.010 eV/Ang3
Sum of atomic masses in unit cell 10664.280 au
Age 14.511 months
Items
Dipole_val -0.276
ads_E -5.051
ads_site 2f
atom_E -0.830
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 0.866
Chemical formula Au54Si
Magnetic moment -0.000 au
Number of atoms 55
Periodic boundary conditions [ True True True]
plane_index 100
slab_E -165.064
str_E -170.944
Random (unique) ID 2bf021118db32cf70b18bd38c5f4f95c
Username hecc
Volume of unit cell 2654.442 Ang3