Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 0.000 | 3.568 | 3.568 | True |
2 | 3.568 | -0.000 | 3.568 | True |
3 | 3.568 | 3.568 | 0.000 | True |
Lengths: | 5.047 | 5.047 | 5.047 |
Angles: | 60.000 | 60.000 | 60.000 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 127 |
Total energy | -145.497 eV |
Maximum force | 0.000 eV/Ang |
Maximum stress on unit cell | 0.009 eV/Ang3 |
Sum of atomic masses in unit cell | 192.176 au |
Age | 5.134 years |
Items | |
---|---|
C_rate | 1.000 |
ASE-calculator name | vasp |
Net charge in unit cell | 0.000 |e| |
Chemical formula | C16 |
gap | 4.125 |
mean_energy | 0.000 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | 440a9329014489646f48e5f95bd74232 |
Username | mse-gucc |
Volume of unit cell | 90.883 Ang3 |