| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 0.000 | 3.568 | 3.568 | True |
| 2 | 3.568 | -0.000 | 3.568 | True |
| 3 | 3.568 | 3.568 | 0.000 | True |
| Lengths: | 5.047 | 5.047 | 5.047 |
| Angles: | 60.000 | 60.000 | 60.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 127 |
| Total energy | -145.497 eV |
| Maximum force | 0.000 eV/Ang |
| Maximum stress on unit cell | 0.009 eV/Ang3 |
| Sum of atomic masses in unit cell | 192.176 au |
| Age | 5.191 years |
| Items | |
|---|---|
| C_rate | 1.000 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | C16 |
| gap | 4.125 |
| mean_energy | 0.000 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 440a9329014489646f48e5f95bd74232 |
| Username | mse-gucc |
| Volume of unit cell | 90.883 Ang3 |