Au72H

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 91
Total energy -221.957 eV
Maximum force 0.008 eV/Ang
Maximum stress on unit cell 0.013 eV/Ang3
Sum of atomic masses in unit cell 14182.601 au
Age 14.531 months
Items
Dipole_val 0.080
ads_E -2.313
ads_site 1b
atom_E -1.117
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 1.011
Chemical formula Au72H
Magnetic moment 0.000 au
Number of atoms 73
Periodic boundary conditions [ True True True]
plane_index 110
slab_E -218.527
str_E -221.957
Random (unique) ID 659308b0d9b5e65afae42ffe7fd2cdaf
Username hecc
Volume of unit cell 3649.858 Ang3