| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.975 | 0.136 | -0.090 | True |
| 2 | 0.136 | 19.127 | -0.093 | True |
| 3 | -0.090 | -0.093 | 19.030 | True |
| Lengths: | 18.976 | 19.127 | 19.031 |
| Angles: | 90.560 | 90.547 | 89.182 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 98 |
| Total energy | -617.687 eV |
| Maximum force | 0.451 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 53.285 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 | 358c3509e73bc55bc3add043a4935dde |
| Username | mse-gucc |
| Volume of unit cell | 6905.925 Ang3 |