C60H18

Axis x y z Periodic
1 17.583 0.468 0.314 True
2 0.468 17.405 -0.201 True
3 0.314 -0.201 15.675 True
Lengths: 17.592 17.412 15.679
Angles: 91.365 87.848 86.949
band structure
dos
Key Value
Uniqe row ID 42
Total energy -594.826 eV
Maximum force 1.189 eV/Ang
Maximum stress on unit cell 0.005 eV/Ang3
Sum of atomic masses in unit cell 738.804 au
Age 59.764 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 f628bac29a0b306d959ed058300cefd3
Username mse-gucc
Volume of unit cell 4791.026 Ang3