| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.085 | -0.554 | -0.921 | True |
| 2 | -0.557 | 16.708 | -0.026 | True |
| 3 | -0.919 | -0.028 | 16.541 | True |
| Lengths: | 18.117 | 16.717 | 16.567 |
| Angles: | 90.079 | 96.090 | 93.652 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 108 |
| Total energy | -590.711 eV |
| Maximum force | 1.051 eV/Ang |
| Maximum stress on unit cell | 0.002 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 52.604 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 | 6479f5204bbb633fd6b1afbb98576c7f |
| Username | mse-gucc |
| Volume of unit cell | 4979.050 Ang3 |