| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.136 | -0.296 | 0.363 | True |
| 2 | -0.296 | 16.321 | -0.800 | True |
| 3 | 0.361 | -0.799 | 15.995 | True |
| Lengths: | 16.143 | 16.344 | 16.019 |
| Angles: | 95.687 | 87.369 | 92.148 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 140 |
| Total energy | -616.661 eV |
| Maximum force | 0.388 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 52.687 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 | 8d0e02c68ef7cc5c90b58249c5b1a3a4 |
| Username | mse-gucc |
| Volume of unit cell | 4198.941 Ang3 |