Cu54S

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 574
Total energy -198.347 eV
Maximum force 0.008 eV/Ang
Maximum stress on unit cell 0.005 eV/Ang3
Sum of atomic masses in unit cell 3463.544 au
Age 14.510 months
Items
Dipole_val 0.738
ads_E -4.557
ads_site 1b
atom_E -0.945
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 1.587
Chemical formula Cu54S
Magnetic moment -0.000 au
Number of atoms 55
Periodic boundary conditions [ True True True]
plane_index 111
slab_E -192.845
str_E -198.347
Random (unique) ID f67bfc03e347afcd203f6adf37fde757
Username hecc
Volume of unit cell 1730.483 Ang3