Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 0.019 | 3.636 | 3.637 | True |
2 | 3.656 | -0.001 | 3.658 | True |
3 | 3.655 | 3.655 | 0.000 | True |
Lengths: | 5.143 | 5.171 | 5.169 |
Angles: | 60.013 | 59.829 | 59.815 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 96 |
Total energy | -130.837 eV |
Maximum force | 0.008 eV/Ang |
Maximum stress on unit cell | 0.000 eV/Ang3 |
Sum of atomic masses in unit cell | 196.151 au |
Age | 5.134 years |
Items | |
---|---|
C_rate | 0.375 |
ASE-calculator name | vasp |
Net charge in unit cell | 0.000 |e| |
Chemical formula | B5C6N5 |
gap | 0.450 |
mean_energy | 0.686 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | 1c2c6595ac3ec1408a52b4eff20f54a3 |
Username | mse-gucc |
Volume of unit cell | 96.967 Ang3 |