Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | -0.020 | 3.609 | 3.645 | True |
2 | 3.609 | -0.020 | 3.645 | True |
3 | 3.589 | 3.589 | 0.000 | True |
Lengths: | 5.129 | 5.129 | 5.076 |
Angles: | 60.346 | 60.346 | 60.041 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 64 |
Total energy | -135.642 eV |
Maximum force | 0.004 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 | 1.668 |
mean_energy | 0.432 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | e4ed70c68ca0a257a1d929b4e1e53382 |
Username | mse-gucc |
Volume of unit cell | 94.946 Ang3 |