| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.840 | 0.027 | -0.145 | True |
| 2 | 0.028 | 19.374 | -0.045 | True |
| 3 | -0.146 | -0.046 | 19.149 | True |
| Lengths: | 18.841 | 19.374 | 19.150 |
| Angles: | 90.271 | 90.876 | 89.833 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 148 |
| Total energy | -617.173 eV |
| Maximum force | 0.158 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 52.686 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 | 68048d789d76add0293c84f9df9005c6 |
| Username | mse-gucc |
| Volume of unit cell | 6989.017 Ang3 |