Au45He

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 164
Total energy -138.730 eV
Maximum force 0.010 eV/Ang
Maximum stress on unit cell 0.015 eV/Ang3
Sum of atomic masses in unit cell 8867.498 au
Age 14.546 months
Items
Dipole_val -0.019
ads_E -0.047
ads_site 1b
atom_E 0.002
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 3.618
Chemical formula Au45He
Magnetic moment -0.000 au
Number of atoms 46
Periodic boundary conditions [ True True True]
plane_index 111
slab_E -138.685
str_E -138.730
Random (unique) ID cabb3b212c494d87e54054111ec0bc80
Username hecc
Volume of unit cell 2322.637 Ang3