Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | -0.013 | 3.636 | 3.642 | True |
2 | 3.640 | -0.013 | 3.642 | True |
3 | 3.627 | 3.623 | 0.000 | True |
Lengths: | 5.147 | 5.149 | 5.127 |
Angles: | 60.112 | 60.159 | 60.201 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 84 |
Total energy | -131.739 eV |
Maximum force | 0.005 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 | 0.020 |
mean_energy | 0.676 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | 7fd5fc6c491de27fdb893e1f4501c867 |
Username | mse-gucc |
Volume of unit cell | 96.407 Ang3 |