C60H18

Axis x y z Periodic
1 17.244 0.132 0.551 True
2 0.131 16.915 0.019 True
3 0.552 0.020 16.813 True
Lengths: 17.253 16.916 16.822
Angles: 89.852 86.290 89.116
band structure
dos
Key Value
Uniqe row ID 261
Total energy -593.513 eV
Maximum force 0.920 eV/Ang
Maximum stress on unit cell 0.003 eV/Ang3
Sum of atomic masses in unit cell 738.804 au
Age 59.764 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 e8f168009048ba2a61569c074db2d739
Username mse-gucc
Volume of unit cell 4898.680 Ang3