Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 16.305 | -0.427 | -0.268 | True |
2 | -0.427 | 16.736 | -0.447 | True |
3 | -0.268 | -0.448 | 17.261 | True |
Lengths: | 16.313 | 16.747 | 17.269 |
Angles: | 92.992 | 91.791 | 92.933 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 27 |
Total energy | -599.861 eV |
Maximum force | 1.020 eV/Ang |
Maximum stress on unit cell | 0.002 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 | e3463a600b2ef6d9c6bc74c419d0a03a |
Username | mse-gucc |
Volume of unit cell | 4702.343 Ang3 |