Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 0.000 | 3.627 | 3.627 | True |
2 | 3.621 | -0.000 | 3.627 | True |
3 | 3.621 | 3.627 | 0.000 | True |
Lengths: | 5.129 | 5.125 | 5.125 |
Angles: | 60.049 | 59.976 | 59.976 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 94 |
Total energy | -134.797 eV |
Maximum force | 0.009 eV/Ang |
Maximum stress on unit cell | 0.001 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 | 1.585 |
mean_energy | 0.485 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | f37f01291e0f894a16f6b8b38c18f5e3 |
Username | mse-gucc |
Volume of unit cell | 95.257 Ang3 |