Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 0.036 | 3.633 | 3.633 | True |
2 | 3.669 | -0.000 | 3.669 | True |
3 | 3.669 | 3.669 | 0.000 | True |
Lengths: | 5.138 | 5.188 | 5.188 |
Angles: | 60.000 | 59.675 | 59.675 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 55 |
Total energy | -129.195 eV |
Maximum force | 0.009 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 | 0.455 |
mean_energy | 0.835 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | 28e8c8faf8f10208ebd843976d4df3bf |
Username | mse-gucc |
Volume of unit cell | 97.304 Ang3 |