Au72Be

Axis x y z Periodic
1 8.895 0.000 0.000 True
2 0.000 12.580 0.000 True
3 0.000 0.000 32.616 True
Lengths: 8.895 12.580 32.616
Angles: 90.000 90.000 90.000
band structure
dos
Key Value
Uniqe row ID 112
Total energy -220.240 eV
Maximum force 0.006 eV/Ang
Maximum stress on unit cell 0.013 eV/Ang3
Sum of atomic masses in unit cell 14190.605 au
Age 14.531 months
Items
Dipole_val -1.886
ads_E -1.673
ads_site 0t
atom_E -0.039
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 2.078
Chemical formula Au72Be
Magnetic moment -0.004 au
Number of atoms 73
Periodic boundary conditions [ True True True]
plane_index 110
slab_E -218.527
str_E -220.240
Random (unique) ID e36cf875203229b0fcac3a94710442de
Username hecc
Volume of unit cell 3649.858 Ang3