C60H18

Axis x y z Periodic
1 18.053 0.187 0.190 True
2 0.187 17.554 0.007 True
3 0.190 0.006 17.970 True
Lengths: 18.055 17.555 17.971
Angles: 89.951 88.789 88.795
band structure
dos
Key Value
Uniqe row ID 117
Total energy -594.583 eV
Maximum force 0.507 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 2
Random (unique) ID cae208b914f39a3b1de3c144ffc4ce0d
Username mse-gucc
Volume of unit cell 5693.452 Ang3