C60H18

Axis x y z Periodic
1 11.300 0.000 -1.213 True
2 0.000 16.354 0.000 True
3 -1.215 0.000 10.941 True
Lengths: 11.365 16.354 11.008
Angles: 90.000 102.466 90.000
band structure
dos
Key Value
Uniqe row ID 39
Total energy 325.625 eV
Maximum force 262.047 eV/Ang
Maximum stress on unit cell 0.966 eV/Ang3
Sum of atomic masses in unit cell 738.804 au
Age 59.765 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 cc0028016777c3c15daa8a9cb4033cdc
Username mse-gucc
Volume of unit cell 1997.865 Ang3