| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 10.542 | -1.363 | 0.958 | True |
| 2 | -1.363 | 11.938 | 1.207 | True |
| 3 | 0.960 | 1.208 | 12.905 | True |
| Lengths: | 10.673 | 12.076 | 12.997 |
| Angles: | 79.467 | 81.356 | 103.224 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 138 |
| Total energy | -608.120 eV |
| Maximum force | 3.736 eV/Ang |
| Maximum stress on unit cell | 0.094 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 | 4ef5a14bcbc6f665af98e1b58e24d88b |
| Username | mse-gucc |
| Volume of unit cell | 1570.550 Ang3 |