Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | -0.014 | 3.623 | 3.620 | True |
2 | 3.618 | -0.001 | 3.607 | True |
3 | 3.628 | 3.621 | -0.011 | True |
Lengths: | 5.122 | 5.109 | 5.126 |
Angles: | 60.034 | 60.253 | 60.203 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 93 |
Total energy | -135.248 eV |
Maximum force | 0.009 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 | 1.418 |
mean_energy | 0.457 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | 7c35de240ca3bb621184d86137869ca0 |
Username | mse-gucc |
Volume of unit cell | 95.198 Ang3 |