C60H18

Axis x y z Periodic
1 13.371 -0.299 -0.020 True
2 -0.293 10.688 0.526 True
3 -0.022 0.526 12.100 True
Lengths: 13.374 10.705 12.111
Angles: 84.695 90.245 92.851
band structure
dos
Key Value
Uniqe row ID 123
Total energy -583.021 eV
Maximum force 3.149 eV/Ang
Maximum stress on unit cell 0.094 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 2
Random (unique) ID 2e26fe8ff5089af70c2d7c34d4229026
Username mse-gucc
Volume of unit cell 1724.406 Ang3