AlCu54

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 553
Total energy -196.324 eV
Maximum force 0.008 eV/Ang
Maximum stress on unit cell 0.007 eV/Ang3
Sum of atomic masses in unit cell 3458.466 au
Age 14.511 months
Items
Dipole_val -1.006
ads_E -3.184
ads_site 3h
atom_E -0.295
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 1.820
Chemical formula AlCu54
Magnetic moment 0.000 au
Number of atoms 55
Periodic boundary conditions [ True True True]
plane_index 111
slab_E -192.845
str_E -196.324
Random (unique) ID bfc95baadd8a16f53a96c1e02e750486
Username hecc
Volume of unit cell 1730.483 Ang3