Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | -0.010 | 3.612 | 3.625 | True |
2 | 3.612 | -0.010 | 3.625 | True |
3 | 3.601 | 3.601 | 0.000 | True |
Lengths: | 5.117 | 5.117 | 5.093 |
Angles: | 60.154 | 60.154 | 60.075 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 35 |
Total energy | -136.045 eV |
Maximum force | 0.008 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 | 1.240 |
mean_energy | 0.453 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | 608c9b74d2fdf232b830c7d2ee5afa48 |
Username | mse-gucc |
Volume of unit cell | 94.565 Ang3 |