C60H18

Axis x y z Periodic
1 16.806 -0.012 0.564 True
2 -0.013 16.635 -0.210 True
3 0.564 -0.211 15.644 True
Lengths: 16.815 16.636 15.655
Angles: 91.499 86.011 90.110
band structure
dos
Key Value
Uniqe row ID 200
Total energy -595.876 eV
Maximum force 0.445 eV/Ang
Maximum stress on unit cell 0.001 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 5e756d4cd7ad2b0ca669ec81ddd8429b
Username mse-gucc
Volume of unit cell 4367.222 Ang3