C60H18

Axis x y z Periodic
1 15.967 -0.067 -0.363 True
2 -0.066 16.502 -0.006 True
3 -0.364 -0.010 16.834 True
Lengths: 15.971 16.502 16.838
Angles: 90.050 92.543 90.469
band structure
dos
Key Value
Uniqe row ID 243
Total energy -596.925 eV
Maximum force 0.730 eV/Ang
Maximum stress on unit cell 0.000 eV/Ang3
Sum of atomic masses in unit cell 738.804 au
Age 59.768 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 e605c9f2766a9db697a60cdefe3485fc
Username mse-gucc
Volume of unit cell 4433.007 Ang3