C60H18

Axis x y z Periodic
1 16.198 0.468 0.493 True
2 0.469 14.429 0.220 True
3 0.493 0.219 15.441 True
Lengths: 16.212 14.438 15.451
Angles: 88.257 86.409 86.459
band structure
dos
Key Value
Uniqe row ID 222
Total energy -592.732 eV
Maximum force 1.136 eV/Ang
Maximum stress on unit cell 0.006 eV/Ang3
Sum of atomic masses in unit cell 738.804 au
Age 59.789 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 a37e5566a03d7d70db8caae769219b55
Username mse-gucc
Volume of unit cell 3601.157 Ang3