C60H18

Axis x y z Periodic
1 19.798 -0.015 0.033 True
2 -0.015 19.696 0.021 True
3 0.033 0.021 19.804 True
Lengths: 19.798 19.696 19.804
Angles: 89.879 89.810 90.087
band structure
dos
Key Value
Uniqe row ID 64
Total energy -590.856 eV
Maximum force 0.076 eV/Ang
Maximum stress on unit cell 0.000 eV/Ang3
Sum of atomic masses in unit cell 738.804 au
Age 59.765 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 2
Random (unique) ID 7443bed2f96e7dc41610fcdad2d50408
Username mse-gucc
Volume of unit cell 7721.960 Ang3