Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 0.006 | 3.599 | 3.612 | True |
2 | 3.608 | -0.003 | 3.620 | True |
3 | 3.605 | 3.604 | 0.000 | True |
Lengths: | 5.099 | 5.111 | 5.098 |
Angles: | 60.076 | 60.008 | 59.859 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 15 |
Total energy | -137.209 eV |
Maximum force | 0.009 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 | 1.125 |
mean_energy | 0.426 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | 2ba644956d7075aab290dc51e5fece77 |
Username | mse-gucc |
Volume of unit cell | 93.901 Ang3 |