Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | -0.010 | 3.602 | 3.613 | True |
2 | 3.594 | -0.000 | 3.603 | True |
3 | 3.593 | 3.592 | -0.000 | True |
Lengths: | 5.102 | 5.089 | 5.081 |
Angles: | 60.044 | 60.148 | 59.999 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 13 |
Total energy | -139.298 eV |
Maximum force | 0.007 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 | 2.031 |
mean_energy | 0.295 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | edefa80b03248151f58a3d199330c531 |
Username | mse-gucc |
Volume of unit cell | 93.417 Ang3 |