C60H18

Axis x y z Periodic
1 17.201 0.000 -0.217 True
2 0.000 18.686 0.000 True
3 -0.218 0.000 17.708 True
Lengths: 17.203 18.686 17.710
Angles: 90.000 91.429 90.000
band structure
dos
Key Value
Uniqe row ID 147
Total energy -596.400 eV
Maximum force 0.837 eV/Ang
Maximum stress on unit cell 0.002 eV/Ang3
Sum of atomic masses in unit cell 738.804 au
Age 59.776 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 19e5541949c19dd1c4ad4adba5ed0f73
Username mse-gucc
Volume of unit cell 5691.049 Ang3