C60H18

Axis x y z Periodic
1 17.419 0.172 -0.114 True
2 0.172 17.012 0.045 True
3 -0.114 0.045 16.487 True
Lengths: 17.420 17.013 16.487
Angles: 89.698 90.770 88.857
band structure
dos
Key Value
Uniqe row ID 189
Total energy -595.155 eV
Maximum force 1.040 eV/Ang
Maximum stress on unit cell 0.005 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 696c241f3a7fc81125ce82e9692e66a9
Username mse-gucc
Volume of unit cell 4884.844 Ang3