| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.781 | 0.138 | 0.508 | True |
| 2 | 0.139 | 16.085 | -0.091 | True |
| 3 | 0.509 | -0.091 | 17.100 | True |
| Lengths: | 17.788 | 16.085 | 17.107 |
| Angles: | 90.612 | 86.662 | 89.068 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 251 |
| Total energy | -597.119 eV |
| Maximum force | 0.432 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 52.685 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 | 1 |
| Random (unique) ID | be87eff0d32045e4034e277924fa8236 |
| Username | mse-gucc |
| Volume of unit cell | 4885.704 Ang3 |