C60H18

Axis x y z Periodic
1 15.800 -0.263 -0.125 True
2 -0.263 15.775 0.074 True
3 -0.126 0.075 15.253 True
Lengths: 15.803 15.777 15.254
Angles: 89.442 90.931 91.911
band structure
dos
Key Value
Uniqe row ID 186
Total energy -591.936 eV
Maximum force 0.970 eV/Ang
Maximum stress on unit cell 0.006 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 e958346132c3a7fcd97020c12b20cfe7
Username mse-gucc
Volume of unit cell 3800.311 Ang3