Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | -0.002 | 3.631 | 3.630 | True |
2 | 3.629 | 0.001 | 3.627 | True |
3 | 3.630 | 3.627 | 0.001 | True |
Lengths: | 5.134 | 5.131 | 5.131 |
Angles: | 59.952 | 60.016 | 60.019 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 92 |
Total energy | -134.474 eV |
Maximum force | 0.010 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 | 0.880 |
mean_energy | 0.505 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | fd80952bd8c14eee2cf593799bdec800 |
Username | mse-gucc |
Volume of unit cell | 95.574 Ang3 |