BeCu54

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 418
Total energy -192.219 eV
Maximum force 0.009 eV/Ang
Maximum stress on unit cell 0.010 eV/Ang3
Sum of atomic masses in unit cell 3440.496 au
Age 14.547 months
Items
Dipole_val -0.602
ads_E -1.588
ads_site 0t
atom_E -0.039
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance -1.654
Chemical formula BeCu54
Magnetic moment 0.000 au
Number of atoms 55
Periodic boundary conditions [ True True True]
plane_index 100
slab_E -190.592
str_E -192.219
Random (unique) ID ac42c1f25770d746de688e6cda93ce6a
Username hecc
Volume of unit cell 1730.483 Ang3