Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | -0.008 | 3.637 | 3.626 | True |
2 | 3.626 | 0.007 | 3.611 | True |
3 | 3.641 | 3.636 | -0.008 | True |
Lengths: | 5.136 | 5.117 | 5.146 |
Angles: | 59.925 | 60.122 | 60.127 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 82 |
Total energy | -133.525 eV |
Maximum force | 0.005 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 | 0.689 |
mean_energy | 0.564 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | 23bbb54cd45f7849859d6b61eb5324dd |
Username | mse-gucc |
Volume of unit cell | 95.750 Ang3 |