| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.028 | -0.953 | -0.381 | True |
| 2 | -0.955 | 15.089 | 0.169 | True |
| 3 | -0.386 | 0.169 | 17.108 | True |
| Lengths: | 15.063 | 15.120 | 17.113 |
| Angles: | 88.714 | 92.775 | 97.263 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 104 |
| Total energy | -592.900 eV |
| Maximum force | 0.563 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 52.604 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 | 2200d46c1b38caf861b2063933c83d67 |
| Username | mse-gucc |
| Volume of unit cell | 3861.119 Ang3 |