Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | -0.024 | 3.613 | 3.613 | True |
2 | 3.596 | -0.006 | 3.595 | True |
3 | 3.596 | 3.595 | -0.006 | True |
Lengths: | 5.109 | 5.085 | 5.085 |
Angles: | 60.103 | 60.284 | 60.284 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 40 |
Total energy | -139.026 eV |
Maximum force | 0.031 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 | 2.757 |
mean_energy | 0.266 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | b0b0008119f7e392e24da5bb9c80a74a |
Username | mse-gucc |
Volume of unit cell | 93.896 Ang3 |