| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.011 | 3.614 | 3.614 | True |
| 2 | 3.608 | -0.007 | 3.610 | True |
| 3 | 3.607 | 3.608 | -0.006 | True |
| Lengths: | 5.111 | 5.104 | 5.102 |
| Angles: | 60.137 | 60.160 | 60.160 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 34 |
| Total energy | -136.616 eV |
| Maximum force | 0.005 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 194.561 au |
| Age | 5.134 years |
| Items | |
|---|---|
| C_rate | 0.625 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B3C10N3 |
| gap | 1.247 |
| mean_energy | 0.417 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 982d65044efa487493ab24c4812d9e45 |
| Username | mse-gucc |
| Volume of unit cell | 94.450 Ang3 |