C60H18

Axis x y z Periodic
1 16.305 -0.427 -0.268 True
2 -0.427 16.736 -0.447 True
3 -0.268 -0.448 17.261 True
Lengths: 16.313 16.747 17.269
Angles: 92.992 91.791 92.933
band structure
dos
Key Value
Uniqe row ID 27
Total energy -599.861 eV
Maximum force 1.020 eV/Ang
Maximum stress on unit cell 0.002 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 1
Random (unique) ID e3463a600b2ef6d9c6bc74c419d0a03a
Username mse-gucc
Volume of unit cell 4702.343 Ang3