Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | -0.008 | 3.604 | 3.612 | True |
2 | 3.604 | -0.008 | 3.612 | True |
3 | 3.596 | 3.596 | 0.000 | True |
Lengths: | 5.102 | 5.102 | 5.085 |
Angles: | 60.111 | 60.111 | 60.073 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 8 |
Total energy | -137.891 eV |
Maximum force | 0.004 eV/Ang |
Maximum stress on unit cell | 0.000 eV/Ang3 |
Sum of atomic masses in unit cell | 193.766 au |
Age | 47.164 months |
Items | |
---|---|
C_rate | 0.750 |
ASE-calculator name | vasp |
Net charge in unit cell | 0.000 |e| |
Chemical formula | B2C12N2 |
gap | 1.070 |
mean_energy | 0.383 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | 4aebd9afaed8c195363e5ef1c57a91d9 |
Username | mse-gucc |
Volume of unit cell | 93.826 Ang3 |