C60H18

Axis x y z Periodic
1 20.000 0.000 0.000 True
2 0.000 20.000 0.000 True
3 0.000 0.000 20.000 True
Lengths: 20.000 20.000 20.000
Angles: 90.000 90.000 90.000
band structure
dos
Key Value
Uniqe row ID 402
Total energy -597.112 eV
Maximum force 0.009 eV/Ang
Maximum stress on unit cell 0.000 eV/Ang3
Sum of atomic masses in unit cell 738.804 au
Age 52.187 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 fe22826e07c66200e6481afce97935b7
Username mse-gucc
Volume of unit cell 8000.000 Ang3