C60H18

Axis x y z Periodic
1 16.801 -0.013 0.216 True
2 -0.012 16.165 -0.121 True
3 0.216 -0.123 16.739 True
Lengths: 16.802 16.166 16.741
Angles: 90.849 88.525 90.094
band structure
dos
Key Value
Uniqe row ID 195
Total energy -596.246 eV
Maximum force 0.313 eV/Ang
Maximum stress on unit cell 0.001 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 de23cd317bbb1fd275e2324b03f11a7d
Username mse-gucc
Volume of unit cell 4545.284 Ang3