Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | -0.008 | 3.626 | 3.640 | True |
2 | 3.622 | -0.002 | 3.634 | True |
3 | 3.620 | 3.618 | 0.000 | True |
Lengths: | 5.138 | 5.131 | 5.119 |
Angles: | 60.061 | 60.142 | 59.971 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 118 |
Total energy | -136.520 eV |
Maximum force | 0.008 eV/Ang |
Maximum stress on unit cell | 0.000 eV/Ang3 |
Sum of atomic masses in unit cell | 196.946 au |
Age | 5.135 years |
Items | |
---|---|
C_rate | 0.250 |
ASE-calculator name | vasp |
Net charge in unit cell | 0.000 |e| |
Chemical formula | B6C4N6 |
gap | 2.493 |
mean_energy | 0.285 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | e2cef4e34764ef1c426da692f13447d6 |
Username | mse-gucc |
Volume of unit cell | 95.537 Ang3 |