| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.720 | -0.023 | 0.152 | True |
| 2 | -0.023 | 18.956 | -0.184 | True |
| 3 | 0.152 | -0.184 | 18.736 | True |
| Lengths: | 18.721 | 18.957 | 18.738 |
| Angles: | 91.118 | 89.068 | 90.143 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 116 |
| Total energy | -623.414 eV |
| Maximum force | 0.356 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 53.934 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 | 623ad0b9ecfa08b3772141e9b2b4add9 |
| Username | mse-gucc |
| Volume of unit cell | 6647.556 Ang3 |