C60H18

Axis x y z Periodic
1 19.637 -0.074 0.057 True
2 -0.074 19.577 0.108 True
3 0.057 0.108 19.730 True
Lengths: 19.637 19.578 19.730
Angles: 89.373 89.670 90.430
band structure
dos
Key Value
Uniqe row ID 71
Total energy -585.752 eV
Maximum force 0.110 eV/Ang
Maximum stress on unit cell 0.000 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 2
Random (unique) ID 4571e7a291a41ef0c9aaad77083efd23
Username mse-gucc
Volume of unit cell 7584.493 Ang3