Cu54Ne

Axis x y z Periodic
1 7.713 0.000 0.000 True
2 3.857 6.680 0.000 True
3 0.000 0.000 33.588 True
Lengths: 7.713 7.713 33.588
Angles: 90.000 90.000 60.000
band structure
dos
Key Value
Uniqe row ID 568
Total energy -192.866 eV
Maximum force 0.007 eV/Ang
Maximum stress on unit cell 0.007 eV/Ang3
Sum of atomic masses in unit cell 3451.664 au
Age 14.511 months
Items
Dipole_val -0.008
ads_E -0.008
ads_site 1b
atom_E -0.013
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 3.657
Chemical formula Cu54Ne
Magnetic moment 0.000 au
Number of atoms 55
Periodic boundary conditions [ True True True]
plane_index 111
slab_E -192.845
str_E -192.866
Random (unique) ID 85a23a336549b60901eae776766d458a
Username hecc
Volume of unit cell 1730.483 Ang3