Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | -0.002 | 3.608 | 3.618 | True |
2 | 3.608 | -0.002 | 3.618 | True |
3 | 3.606 | 3.606 | 0.000 | True |
Lengths: | 5.110 | 5.110 | 5.100 |
Angles: | 60.066 | 60.066 | 59.944 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 9 |
Total energy | -136.002 eV |
Maximum force | 0.006 eV/Ang |
Maximum stress on unit cell | 0.000 eV/Ang3 |
Sum of atomic masses in unit cell | 193.766 au |
Age | 47.163 months |
Items | |
---|---|
C_rate | 0.750 |
ASE-calculator name | vasp |
Net charge in unit cell | 0.000 |e| |
Chemical formula | B2C12N2 |
gap | 0.926 |
mean_energy | 0.502 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | f9b2345461155cfb1443ae5378f7eba2 |
Username | mse-gucc |
Volume of unit cell | 94.215 Ang3 |