| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.031 | 0.333 | -0.077 | True |
| 2 | 0.332 | 16.228 | 0.364 | True |
| 3 | -0.075 | 0.365 | 15.831 | True |
| Lengths: | 17.034 | 16.236 | 15.835 |
| Angles: | 87.400 | 90.505 | 87.715 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 34 |
| Total energy | -624.312 eV |
| Maximum force | 0.560 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 54.679 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 | 2b8714b146248b70c7db2a894363ffae |
| Username | mse-gucc |
| Volume of unit cell | 4371.168 Ang3 |