Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | -0.010 | 3.636 | 3.622 | True |
2 | 3.622 | -0.002 | 3.614 | True |
3 | 3.615 | 3.621 | 0.005 | True |
Lengths: | 5.132 | 5.117 | 5.116 |
Angles: | 59.971 | 59.960 | 60.210 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 90 |
Total energy | -135.693 eV |
Maximum force | 0.006 eV/Ang |
Maximum stress on unit cell | 0.000 eV/Ang3 |
Sum of atomic masses in unit cell | 195.356 au |
Age | 5.134 years |
Items | |
---|---|
C_rate | 0.500 |
ASE-calculator name | vasp |
Net charge in unit cell | 0.000 |e| |
Chemical formula | B4C8N4 |
gap | 2.358 |
mean_energy | 0.429 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | 91d89f50f8a02424184c392462d8d2fa |
Username | mse-gucc |
Volume of unit cell | 95.099 Ang3 |