Cu72Si

Axis x y z Periodic
1 7.713 0.000 0.000 True
2 0.000 10.908 0.000 True
3 0.000 0.000 25.710 True
Lengths: 7.713 10.908 25.710
Angles: 90.000 90.000 90.000
band structure
dos
Key Value
Uniqe row ID 464
Total energy -257.851 eV
Maximum force 0.009 eV/Ang
Maximum stress on unit cell 0.009 eV/Ang3
Sum of atomic masses in unit cell 4603.397 au
Age 14.530 months
Items
Dipole_val 0.607
ads_E -4.927
ads_site 2f
atom_E -0.830
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 0.917
Chemical formula Cu72Si
Magnetic moment -0.000 au
Number of atoms 73
Periodic boundary conditions [ True True True]
plane_index 110
slab_E -252.094
str_E -257.851
Random (unique) ID 186b1ce402654f7fe7fe0c8b69d96b14
Username hecc
Volume of unit cell 2163.104 Ang3