Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | -0.015 | 3.628 | 3.630 | True |
2 | 3.607 | 0.006 | 3.610 | True |
3 | 3.613 | 3.613 | 0.000 | True |
Lengths: | 5.132 | 5.103 | 5.110 |
Angles: | 59.956 | 60.144 | 60.060 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 31 |
Total energy | -135.581 eV |
Maximum force | 0.006 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 | 1.166 |
mean_energy | 0.482 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | c2dac36a0fa30685ee0e18c9d935bfd7 |
Username | mse-gucc |
Volume of unit cell | 94.741 Ang3 |