| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.256 | 0.648 | 0.090 | True |
| 2 | 0.646 | 16.296 | 0.249 | True |
| 3 | 0.089 | 0.250 | 16.252 | True |
| Lengths: | 15.270 | 16.311 | 16.254 |
| Angles: | 88.233 | 89.312 | 85.292 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 52 |
| Total energy | -616.601 eV |
| Maximum force | 0.641 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 53.639 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 | a11992a3fd7557b4127fba8823811dde |
| Username | mse-gucc |
| Volume of unit cell | 4032.544 Ang3 |