Cu72O

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 512
Total energy -257.085 eV
Maximum force 0.007 eV/Ang
Maximum stress on unit cell 0.009 eV/Ang3
Sum of atomic masses in unit cell 4591.311 au
Age 14.531 months
Items
Dipole_val 2.704
ads_E -3.458
ads_site 0t
atom_E -1.533
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 1.636
Chemical formula Cu72O
Magnetic moment 0.000 au
Number of atoms 73
Periodic boundary conditions [ True True True]
plane_index 110
slab_E -252.094
str_E -257.085
Random (unique) ID b9e5d2acf681e9ba2020d6afe9a1fc7b
Username hecc
Volume of unit cell 2163.104 Ang3