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 168
Total energy -144.625 eV
Maximum force 0.008 eV/Ang
Maximum stress on unit cell 0.012 eV/Ang3
Sum of atomic masses in unit cell 8875.507 au
Age 14.547 months
Items
Dipole_val 0.082
ads_E -4.690
ads_site 1b
atom_E -1.250
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 0.677
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 -144.625
Random (unique) ID 52d96312bfcb2444a36250da98fec440
Username hecc
Volume of unit cell 2322.637 Ang3