| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.853 | -0.057 | -0.046 | True |
| 2 | -0.057 | 19.602 | -0.065 | True |
| 3 | -0.046 | -0.065 | 19.651 | True |
| Lengths: | 19.853 | 19.602 | 19.651 |
| Angles: | 90.379 | 90.268 | 90.331 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 76 |
| Total energy | -593.092 eV |
| Maximum force | 0.043 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 52.665 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 | 673379ce06d248d79f756da003b33642 |
| Username | mse-gucc |
| Volume of unit cell | 7647.030 Ang3 |