Au45Be

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 130
Total energy -141.723 eV
Maximum force 0.007 eV/Ang
Maximum stress on unit cell 0.013 eV/Ang3
Sum of atomic masses in unit cell 8872.508 au
Age 14.546 months
Items
Dipole_val -1.015
ads_E -2.999
ads_site 2h
atom_E -0.039
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 1.201
Chemical formula Au45Be
Magnetic moment 0.000 au
Number of atoms 46
Periodic boundary conditions [ True True True]
plane_index 111
slab_E -138.685
str_E -141.723
Random (unique) ID 5a4724d709dc1f5a38458116b9ee97aa
Username hecc
Volume of unit cell 2322.637 Ang3