C60H18

Axis x y z Periodic
1 17.485 0.336 0.263 True
2 0.335 17.134 0.206 True
3 0.263 0.207 17.811 True
Lengths: 17.490 17.139 17.814
Angles: 88.629 88.281 87.770
band structure
dos
Key Value
Uniqe row ID 210
Total energy -594.957 eV
Maximum force 1.165 eV/Ang
Maximum stress on unit cell 0.001 eV/Ang3
Sum of atomic masses in unit cell 738.804 au
Age 59.788 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 431ddb7bff6fcac258a33c1be61a8b8a
Username mse-gucc
Volume of unit cell 5332.167 Ang3