| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.814 | -0.002 | -0.003 | True |
| 2 | -0.001 | 19.696 | 0.161 | True |
| 3 | -0.002 | 0.161 | 19.811 | True |
| Lengths: | 19.814 | 19.696 | 19.811 |
| Angles: | 89.065 | 90.015 | 90.009 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 163 |
| Total energy | -594.472 eV |
| Maximum force | 0.044 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 59.768 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 | ab9ff4223697d6b351cba0b58a29152a |
| Username | mse-gucc |
| Volume of unit cell | 7730.457 Ang3 |