Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | -0.002 | 3.633 | 3.631 | True |
2 | 3.629 | 0.001 | 3.627 | True |
3 | 3.631 | 3.631 | 0.000 | True |
Lengths: | 5.136 | 5.131 | 5.134 |
Angles: | 59.979 | 60.013 | 60.032 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 65 |
Total energy | -134.028 eV |
Maximum force | 0.007 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 | 0.553 |
mean_energy | 0.533 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | 4cc0362eae908690f9d2f3ea9f0f1fbe |
Username | mse-gucc |
Volume of unit cell | 95.703 Ang3 |