| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.111 | -0.575 | -0.272 | True |
| 2 | -0.575 | 16.698 | -0.646 | True |
| 3 | -0.273 | -0.643 | 14.510 | True |
| Lengths: | 17.123 | 16.720 | 14.526 |
| Angles: | 94.714 | 91.898 | 93.858 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 6 |
| Total energy | -623.329 eV |
| Maximum force | 0.991 eV/Ang |
| Maximum stress on unit cell | 0.004 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 45.358 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 | 2 |
| Random (unique) ID | 3398537ca7ec0d75a1cc4d9659aa7daa |
| Username | mse-gucc |
| Volume of unit cell | 4132.325 Ang3 |