Au45C

Axis x y z Periodic
1 8.895 0.000 0.000 True
2 4.448 7.704 0.000 True
3 0.000 0.000 33.894 True
Lengths: 8.895 8.895 33.894
Angles: 90.000 90.000 60.000
band structure
dos
Key Value
Uniqe row ID 150
Total energy -144.626 eV
Maximum force 0.007 eV/Ang
Maximum stress on unit cell 0.011 eV/Ang3
Sum of atomic masses in unit cell 8875.507 au
Age 14.546 months
Items
Dipole_val 0.084
ads_E -4.694
ads_site 3h
atom_E -1.248
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 0.681
Chemical formula Au45C
Magnetic moment -0.000 au
Number of atoms 46
Periodic boundary conditions [ True True True]
plane_index 111
slab_E -138.685
str_E -144.626
Random (unique) ID fd3693e921a052a726e3ca3cdc45d18c
Username hecc
Volume of unit cell 2322.637 Ang3