Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | -0.016 | 3.633 | 3.630 | True |
2 | 3.625 | -0.008 | 3.622 | True |
3 | 3.618 | 3.618 | 0.000 | True |
Lengths: | 5.136 | 5.125 | 5.116 |
Angles: | 60.057 | 60.127 | 60.241 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 104 |
Total energy | -135.226 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 | 1.679 |
mean_energy | 0.412 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | 6165f65c760d052baac71473c57d00e3 |
Username | mse-gucc |
Volume of unit cell | 95.523 Ang3 |