| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.002 | 3.610 | 3.621 | True |
| 2 | 3.606 | 0.002 | 3.616 | True |
| 3 | 3.608 | 3.608 | 0.000 | True |
| Lengths: | 5.113 | 5.107 | 5.102 |
| Angles: | 60.030 | 60.071 | 59.906 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 14 |
| Total energy | -136.011 eV |
| Maximum force | 0.007 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 193.766 au |
| Age | 47.162 months |
| Items | |
|---|---|
| C_rate | 0.750 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B2C12N2 |
| gap | 0.855 |
| mean_energy | 0.501 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 1ec548f94183f35a85f60a3c554f73cb |
| Username | mse-gucc |
| Volume of unit cell | 94.209 Ang3 |