Au54S

Axis x y z Periodic
1 8.895 0.000 0.000 True
2 0.000 8.895 0.000 True
3 0.000 0.000 33.546 True
Lengths: 8.895 8.895 33.546
Angles: 90.000 90.000 90.000
band structure
dos
Key Value
Uniqe row ID 16
Total energy -169.906 eV
Maximum force 0.007 eV/Ang
Maximum stress on unit cell 0.011 eV/Ang3
Sum of atomic masses in unit cell 10668.255 au
Age 14.511 months
Items
Dipole_val 0.191
ads_E -3.898
ads_site 2f
atom_E -0.945
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 1.251
Chemical formula Au54S
Magnetic moment 0.000 au
Number of atoms 55
Periodic boundary conditions [ True True True]
plane_index 100
slab_E -165.064
str_E -169.906
Random (unique) ID bd4948cbb6ddca1e83f2413b737ac7b6
Username hecc
Volume of unit cell 2654.442 Ang3