| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.782 | 0.027 | -0.044 | True |
| 2 | 0.027 | 19.802 | -0.051 | True |
| 3 | -0.045 | -0.051 | 19.831 | True |
| Lengths: | 19.782 | 19.803 | 19.831 |
| Angles: | 90.295 | 90.258 | 89.842 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 120 |
| Total energy | -615.559 eV |
| Maximum force | 0.164 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 59.763 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 | 97402da7a9ca14d5178f991c875d5049 |
| Username | mse-gucc |
| Volume of unit cell | 7768.387 Ang3 |