C60H24

Axis x y z Periodic
1 17.723 0.000 0.055 True
2 -0.001 16.422 -0.036 True
3 0.055 -0.035 17.519 True
Lengths: 17.723 16.422 17.520
Angles: 90.238 89.640 90.002
band structure
dos
Key Value
Uniqe row ID 3
Total energy -618.311 eV
Maximum force 0.940 eV/Ang
Maximum stress on unit cell 0.000 eV/Ang3
Sum of atomic masses in unit cell 744.852 au
Age 52.573 months
Items
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
Chemical formula C60H24
Number of atoms 84
Periodic boundary conditions [ True True True]
perms_num 1
Random (unique) ID ac6e73cd774e7620afab209a77648a24
Username mse-gucc
Volume of unit cell 5099.068 Ang3