Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | -0.002 | 3.619 | 3.621 | True |
2 | 3.617 | -0.000 | 3.619 | True |
3 | 3.625 | 3.625 | -0.008 | True |
Lengths: | 5.119 | 5.117 | 5.126 |
Angles: | 60.088 | 60.108 | 59.998 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 33 |
Total energy | -134.246 eV |
Maximum force | 0.009 eV/Ang |
Maximum stress on unit cell | 0.000 eV/Ang3 |
Sum of atomic masses in unit cell | 194.561 au |
Age | 5.134 years |
Items | |
---|---|
C_rate | 0.625 |
ASE-calculator name | vasp |
Net charge in unit cell | 0.000 |e| |
Chemical formula | B3C10N3 |
gap | 0.422 |
mean_energy | 0.565 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | 2ff9e8d092000aabb348ddd8ba7e097d |
Username | mse-gucc |
Volume of unit cell | 95.097 Ang3 |