| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.806 | -10.281 | 0.000 | True |
| 2 | 0.000 | 20.561 | 0.000 | True |
| 3 | 0.000 | 0.000 | 2.596 | True |
| Lengths: | 20.561 | 20.561 | 2.596 |
| Angles: | 90.000 | 90.000 | 120.000 |
| Key | Description | Value |
|---|---|---|
| density | density | 1.133 |
| space_group_number | space_group_number | 166 |
| volume | Volume of unit cell | 950.557 ų |
| mace_energy | mace_energy | -8.865 |
| mass | Sum of atomic masses in unit cell | 648.594 au |
| pearson_symbol | pearson_symbol | hR54 |
| pbc | Periodic boundary conditions | [ True True True] |
| natoms | Number of atoms | 54 |
| topology | topology | aaa |
| wps | wps | ['18f', '18g', '18g'] |
| dimension | dimension | 3 |
| formula | Chemical formula | C54 |