C60H18

Axis x y z Periodic
1 17.436 -0.307 -0.277 True
2 -0.306 16.738 -0.065 True
3 -0.276 -0.065 16.848 True
Lengths: 17.441 16.741 16.851
Angles: 90.428 91.846 92.052
band structure
dos
Key Value
Uniqe row ID 240
Total energy -593.706 eV
Maximum force 1.859 eV/Ang
Maximum stress on unit cell 0.002 eV/Ang3
Sum of atomic masses in unit cell 738.804 au
Age 59.769 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 aa78f88bbe60a60b63d5e0a43583b9ec
Username mse-gucc
Volume of unit cell 4914.239 Ang3