C60H18

Axis x y z Periodic
1 17.643 -0.390 -0.125 True
2 -0.390 16.586 0.060 True
3 -0.125 0.060 16.199 True
Lengths: 17.648 16.590 16.199
Angles: 89.572 90.851 92.612
band structure
dos
Key Value
Uniqe row ID 82
Total energy -595.938 eV
Maximum force 0.780 eV/Ang
Maximum stress on unit cell 0.001 eV/Ang3
Sum of atomic masses in unit cell 738.804 au
Age 53.657 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 43afff9a25d915105b967f26d2f7810d
Username mse-gucc
Volume of unit cell 4737.470 Ang3