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 505
Total energy -255.116 eV
Maximum force 0.006 eV/Ang
Maximum stress on unit cell 0.009 eV/Ang3
Sum of atomic masses in unit cell 4576.320 au
Age 14.530 months
Items
Dipole_val 0.728
ads_E -1.905
ads_site 0t
atom_E -1.117
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 1.515
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 -255.116
Random (unique) ID d4b258ccb030be262adf0e64b1c7ac6f
Username hecc
Volume of unit cell 2163.104 Ang3