Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | -0.001 | 3.628 | 3.619 | True |
2 | 3.628 | -0.001 | 3.619 | True |
3 | 3.651 | 3.651 | -0.023 | True |
Lengths: | 5.124 | 5.124 | 5.163 |
Angles: | 60.177 | 60.177 | 60.094 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 72 |
Total energy | -132.167 eV |
Maximum force | 0.011 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 | 0.542 |
mean_energy | 0.649 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | 52f4f43cca056f7ae90b3bcf4905468c |
Username | mse-gucc |
Volume of unit cell | 96.186 Ang3 |