| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.729 | 0.000 | 0.207 | True |
| 2 | 0.000 | 19.385 | 0.000 | True |
| 3 | 0.207 | 0.000 | 19.415 | True |
| Lengths: | 18.731 | 19.385 | 19.417 |
| Angles: | 90.000 | 88.757 | 90.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 28 |
| Total energy | -593.067 eV |
| Maximum force | 0.251 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.934 months |
| Items | |
|---|---|
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | C60H18 |
| Number of atoms | 78 |
| Periodic boundary conditions | [ True True True] |
| perms_num | 2 |
| Random (unique) ID | a67151476f08025538d72414f9cedef5 |
| Username | mse-gucc |
| Volume of unit cell | 7048.224 Ang3 |