C60H18

Axis x y z Periodic
1 15.962 -1.033 -0.819 True
2 -1.033 16.602 0.403 True
3 -0.818 0.402 16.006 True
Lengths: 16.016 16.639 16.032
Angles: 86.998 95.942 97.325
band structure
dos
Key Value
Uniqe row ID 246
Total energy -595.473 eV
Maximum force 1.008 eV/Ang
Maximum stress on unit cell 0.004 eV/Ang3
Sum of atomic masses in unit cell 738.804 au
Age 59.771 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 6c398b8be31905f78bde7d7d74a30b89
Username mse-gucc
Volume of unit cell 4211.537 Ang3