C60H18

Axis x y z Periodic
1 19.814 -0.002 -0.003 True
2 -0.001 19.696 0.161 True
3 -0.002 0.161 19.811 True
Lengths: 19.814 19.696 19.811
Angles: 89.065 90.015 90.009
band structure
dos
Key Value
Uniqe row ID 163
Total energy -594.472 eV
Maximum force 0.044 eV/Ang
Maximum stress on unit cell 0.000 eV/Ang3
Sum of atomic masses in unit cell 738.804 au
Age 59.766 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 ab9ff4223697d6b351cba0b58a29152a
Username mse-gucc
Volume of unit cell 7730.457 Ang3