Au72S

Axis x y z Periodic
1 8.895 0.000 0.000 True
2 0.000 12.580 0.000 True
3 0.000 0.000 32.616 True
Lengths: 8.895 12.580 32.616
Angles: 90.000 90.000 90.000
band structure
dos
Key Value
Uniqe row ID 106
Total energy -223.028 eV
Maximum force 0.007 eV/Ang
Maximum stress on unit cell 0.013 eV/Ang3
Sum of atomic masses in unit cell 14213.653 au
Age 14.531 months
Items
Dipole_val 1.306
ads_E -3.556
ads_site 1b
atom_E -0.945
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 1.636
Chemical formula Au72S
Magnetic moment -0.000 au
Number of atoms 73
Periodic boundary conditions [ True True True]
plane_index 110
slab_E -218.527
str_E -223.028
Random (unique) ID 19ff2825f4de91efc86b84159e146b7e
Username hecc
Volume of unit cell 3649.858 Ang3