Cu72Mg

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 480
Total energy -253.224 eV
Maximum force 0.009 eV/Ang
Maximum stress on unit cell 0.009 eV/Ang3
Sum of atomic masses in unit cell 4599.617 au
Age 14.530 months
Items
Dipole_val -2.698
ads_E -1.126
ads_site 3b
atom_E -0.004
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 2.123
Chemical formula Cu72Mg
Magnetic moment -0.000 au
Number of atoms 73
Periodic boundary conditions [ True True True]
plane_index 110
slab_E -252.094
str_E -253.224
Random (unique) ID ac8c8d09ec2b9199bddab8c92291c077
Username hecc
Volume of unit cell 2163.104 Ang3