Cu54Si

Axis x y z Periodic
1 7.713 0.000 0.000 True
2 0.000 7.713 0.000 True
3 0.000 0.000 29.088 True
Lengths: 7.713 7.713 29.088
Angles: 90.000 90.000 90.000
band structure
dos
Key Value
Uniqe row ID 446
Total energy -195.179 eV
Maximum force 0.008 eV/Ang
Maximum stress on unit cell 0.009 eV/Ang3
Sum of atomic masses in unit cell 3459.569 au
Age 14.546 months
Items
Dipole_val 0.308
ads_E -3.756
ads_site 2b
atom_E -0.830
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 1.641
Chemical formula Cu54Si
Magnetic moment -0.000 au
Number of atoms 55
Periodic boundary conditions [ True True True]
plane_index 100
slab_E -190.592
str_E -195.179
Random (unique) ID 19b9cd21a2d8b2cc2f762563274d2ebb
Username hecc
Volume of unit cell 1730.483 Ang3