C60H18

Axis x y z Periodic
1 19.849 -0.043 0.009 True
2 -0.043 19.776 0.089 True
3 0.009 0.089 19.799 True
Lengths: 19.849 19.776 19.799
Angles: 89.486 89.951 90.247
band structure
dos
Key Value
Uniqe row ID 70
Total energy -587.558 eV
Maximum force 0.075 eV/Ang
Maximum stress on unit cell 0.000 eV/Ang3
Sum of atomic masses in unit cell 738.804 au
Age 59.765 months
Items
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
Chemical formula C60H18
Number of atoms 78
Periodic boundary conditions [ True True True]
perms_num 2
Random (unique) ID 11b14504c845eef51049e9181331290e
Username mse-gucc
Volume of unit cell 7771.328 Ang3