Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 0.017 | 3.631 | 3.632 | True |
2 | 3.646 | 0.001 | 3.648 | True |
3 | 3.647 | 3.647 | 0.000 | True |
Lengths: | 5.136 | 5.158 | 5.158 |
Angles: | 60.001 | 59.859 | 59.824 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 61 |
Total energy | -131.920 eV |
Maximum force | 0.009 eV/Ang |
Maximum stress on unit cell | 0.000 eV/Ang3 |
Sum of atomic masses in unit cell | 195.356 au |
Age | 5.134 years |
Items | |
---|---|
C_rate | 0.500 |
ASE-calculator name | vasp |
Net charge in unit cell | 0.000 |e| |
Chemical formula | B4C8N4 |
gap | 0.618 |
mean_energy | 0.665 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | db9be757a67f711adf4b8b107bfdcf65 |
Username | mse-gucc |
Volume of unit cell | 96.374 Ang3 |