Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 0.003 | 3.636 | 3.636 | True |
2 | 3.639 | -0.000 | 3.639 | True |
3 | 3.639 | 3.639 | 0.000 | True |
Lengths: | 5.142 | 5.147 | 5.147 |
Angles: | 60.000 | 59.974 | 59.974 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 39 |
Total energy | -130.128 eV |
Maximum force | 0.007 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 | 0.023 |
mean_energy | 0.823 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | 882e0b58b36b5b86f5a69a3394b4b99f |
Username | mse-gucc |
Volume of unit cell | 96.276 Ang3 |