| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.264 | -0.108 | 0.006 | True |
| 2 | -0.108 | 19.599 | -0.097 | True |
| 3 | 0.006 | -0.097 | 19.620 | True |
| Lengths: | 19.264 | 19.600 | 19.621 |
| Angles: | 90.569 | 89.965 | 90.639 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 132 |
| Total energy | -616.169 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 | 53.286 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 | 6e415360dea5a8a167847f8a84493dce |
| Username | mse-gucc |
| Volume of unit cell | 7407.486 Ang3 |