Cu72Ar

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 504
Total energy -252.163 eV
Maximum force 0.011 eV/Ang
Maximum stress on unit cell 0.009 eV/Ang3
Sum of atomic masses in unit cell 4615.260 au
Age 14.531 months
Items
Dipole_val -0.061
ads_E -0.043
ads_site 1b
atom_E -0.025
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 3.561
Chemical formula Cu72Ar
Magnetic moment 0.000 au
Number of atoms 73
Periodic boundary conditions [ True True True]
plane_index 110
slab_E -252.094
str_E -252.163
Random (unique) ID 3af840cbe9d9be860d71938bdef11aeb
Username hecc
Volume of unit cell 2163.104 Ang3