Au54He

Axis x y z Periodic
1 8.895 0.000 0.000 True
2 0.000 8.895 0.000 True
3 0.000 0.000 33.546 True
Lengths: 8.895 8.895 33.546
Angles: 90.000 90.000 90.000
band structure
dos
Key Value
Uniqe row ID 2
Total energy -165.069 eV
Maximum force 0.006 eV/Ang
Maximum stress on unit cell 0.011 eV/Ang3
Sum of atomic masses in unit cell 10640.197 au
Age 14.510 months
Items
Dipole_val -0.011
ads_E -0.007
ads_site 2f
atom_E 0.002
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 3.597
Chemical formula Au54He
Magnetic moment 0.000 au
Number of atoms 55
Periodic boundary conditions [ True True True]
plane_index 100
slab_E -165.064
str_E -165.069
Random (unique) ID 66c10beab5385297372a254b09446cb2
Username hecc
Volume of unit cell 2654.442 Ang3