Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 0.000 | 3.637 | 3.645 | True |
2 | 3.625 | 0.013 | 3.632 | True |
3 | 3.638 | 3.638 | 0.000 | True |
Lengths: | 5.149 | 5.131 | 5.145 |
Angles: | 59.912 | 60.029 | 59.810 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 116 |
Total energy | -135.209 eV |
Maximum force | 0.005 eV/Ang |
Maximum stress on unit cell | 0.000 eV/Ang3 |
Sum of atomic masses in unit cell | 196.946 au |
Age | 5.134 years |
Items | |
---|---|
C_rate | 0.250 |
ASE-calculator name | vasp |
Net charge in unit cell | 0.000 |e| |
Chemical formula | B6C4N6 |
gap | 1.723 |
mean_energy | 0.367 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | bb3b8e732395ac98436fe3794023880b |
Username | mse-gucc |
Volume of unit cell | 95.936 Ang3 |