Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | -0.002 | 3.593 | 3.593 | True |
2 | 3.592 | -0.000 | 3.592 | True |
3 | 3.592 | 3.592 | 0.000 | True |
Lengths: | 5.082 | 5.079 | 5.079 |
Angles: | 60.000 | 60.016 | 60.016 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 4 |
Total energy | -140.519 eV |
Maximum force | 0.005 eV/Ang |
Maximum stress on unit cell | 0.000 eV/Ang3 |
Sum of atomic masses in unit cell | 192.971 au |
Age | 47.163 months |
Items | |
---|---|
C_rate | 0.875 |
ASE-calculator name | vasp |
Net charge in unit cell | 0.000 |e| |
Chemical formula | BC14N |
gap | 1.354 |
mean_energy | 0.265 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | 765eddbd14413f63391735523b288ffb |
Username | mse-gucc |
Volume of unit cell | 92.730 Ang3 |