C60H18

Axis x y z Periodic
1 17.544 0.350 0.074 True
2 0.350 15.729 0.382 True
3 0.074 0.382 17.309 True
Lengths: 17.548 15.738 17.313
Angles: 87.339 89.491 87.579
band structure
dos
Key Value
Uniqe row ID 34
Total energy -595.215 eV
Maximum force 1.207 eV/Ang
Maximum stress on unit cell 0.002 eV/Ang3
Sum of atomic masses in unit cell 738.804 au
Age 59.764 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 a29cdd24d9aa3d0641351f56fa355a73
Username mse-gucc
Volume of unit cell 4771.670 Ang3