Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | -0.101 | 3.705 | 3.705 | True |
2 | 3.603 | -0.000 | 3.603 | True |
3 | 3.603 | 3.603 | 0.000 | True |
Lengths: | 5.240 | 5.096 | 5.096 |
Angles: | 60.000 | 60.906 | 60.906 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 80 |
Total energy | -131.478 eV |
Maximum force | 0.008 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 | 0.519 |
mean_energy | 0.692 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | 6b10888970db79236a2de3847a74a538 |
Username | mse-gucc |
Volume of unit cell | 97.524 Ang3 |