C60H18

Axis x y z Periodic
1 19.886 -0.036 0.010 True
2 -0.036 19.819 0.028 True
3 0.010 0.028 19.759 True
Lengths: 19.886 19.819 19.759
Angles: 89.838 89.945 90.210
band structure
dos
Key Value
Uniqe row ID 241
Total energy -592.631 eV
Maximum force 0.033 eV/Ang
Maximum stress on unit cell 0.000 eV/Ang3
Sum of atomic masses in unit cell 738.804 au
Age 59.762 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 1
Random (unique) ID defc99a12549778b7dfc3d618e2ec3bc
Username mse-gucc
Volume of unit cell 7787.359 Ang3