Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | -0.009 | 3.613 | 3.611 | True |
2 | 3.612 | -0.007 | 3.610 | True |
3 | 3.605 | 3.605 | -0.001 | True |
Lengths: | 5.108 | 5.107 | 5.099 |
Angles: | 60.072 | 60.079 | 60.160 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 52 |
Total energy | -137.604 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 | 1.847 |
mean_energy | 0.355 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | a8f74501a83f301498375bb839eb1e85 |
Username | mse-gucc |
Volume of unit cell | 94.269 Ang3 |