C60H18

Axis x y z Periodic
1 19.049 -0.086 -0.045 True
2 -0.086 18.792 0.022 True
3 -0.045 0.022 18.906 True
Lengths: 19.049 18.792 18.906
Angles: 89.865 90.273 90.523
band structure
dos
Key Value
Uniqe row ID 113
Total energy -593.119 eV
Maximum force 0.280 eV/Ang
Maximum stress on unit cell 0.000 eV/Ang3
Sum of atomic masses in unit cell 738.804 au
Age 59.774 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 f047cbf5975db540a0eb0301a725adc3
Username mse-gucc
Volume of unit cell 6767.178 Ang3