Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | -0.005 | 3.625 | 3.622 | True |
2 | 3.632 | -0.013 | 3.630 | True |
3 | 3.619 | 3.620 | -0.000 | True |
Lengths: | 5.124 | 5.135 | 5.119 |
Angles: | 60.111 | 60.032 | 60.182 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 41 |
Total energy | -133.536 eV |
Maximum force | 0.010 eV/Ang |
Maximum stress on unit cell | 0.000 eV/Ang3 |
Sum of atomic masses in unit cell | 194.561 au |
Age | 5.134 years |
Items | |
---|---|
C_rate | 0.625 |
ASE-calculator name | vasp |
Net charge in unit cell | 0.000 |e| |
Chemical formula | B3C10N3 |
gap | 0.061 |
mean_energy | 0.610 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | 995eeb771e2c2752016406e96b36d838 |
Username | mse-gucc |
Volume of unit cell | 95.462 Ang3 |