Cu72H

Axis x y z Periodic
1 7.713 0.000 0.000 True
2 0.000 10.908 0.000 True
3 0.000 0.000 25.710 True
Lengths: 7.713 10.908 25.710
Angles: 90.000 90.000 90.000
band structure
dos
Key Value
Uniqe row ID 487
Total energy -255.612 eV
Maximum force 0.007 eV/Ang
Maximum stress on unit cell 0.009 eV/Ang3
Sum of atomic masses in unit cell 4576.320 au
Age 14.531 months
Items
Dipole_val -0.111
ads_E -2.401
ads_site 1b
atom_E -1.117
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 0.191
Chemical formula Cu72H
Magnetic moment -0.000 au
Number of atoms 73
Periodic boundary conditions [ True True True]
plane_index 110
slab_E -252.094
str_E -255.612
Random (unique) ID 8d8c4f5f7d7846be63a6b0907d10f541
Username hecc
Volume of unit cell 2163.104 Ang3