Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 0.013 | 3.646 | 3.646 | True |
2 | 3.643 | 0.011 | 3.647 | True |
3 | 3.643 | 3.647 | 0.011 | True |
Lengths: | 5.156 | 5.155 | 5.155 |
Angles: | 59.849 | 59.764 | 59.764 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 107 |
Total energy | -132.523 eV |
Maximum force | 0.009 eV/Ang |
Maximum stress on unit cell | 0.000 eV/Ang3 |
Sum of atomic masses in unit cell | 196.151 au |
Age | 5.134 years |
Items | |
---|---|
C_rate | 0.375 |
ASE-calculator name | vasp |
Net charge in unit cell | 0.000 |e| |
Chemical formula | B5C6N5 |
gap | 0.836 |
mean_energy | 0.581 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | 18d3b1a4bab7f856814e2fd7af7e3f47 |
Username | mse-gucc |
Volume of unit cell | 96.415 Ang3 |