Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | -0.006 | 3.634 | 3.629 | True |
2 | 3.646 | 0.003 | 3.621 | True |
3 | 3.641 | 3.620 | 0.008 | True |
Lengths: | 5.136 | 5.138 | 5.134 |
Angles: | 59.687 | 60.052 | 60.164 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 108 |
Total energy | -134.244 eV |
Maximum force | 0.007 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 | 1.559 |
mean_energy | 0.473 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | 418024afcc2a5231e8df4ca02fcc1f85 |
Username | mse-gucc |
Volume of unit cell | 95.715 Ang3 |