| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 9.756 | -5.633 | 0.000 | True |
| 2 | 0.000 | 11.266 | 0.000 | True |
| 3 | 0.000 | 0.000 | 4.280 | True |
| Lengths: | 11.266 | 11.266 | 4.280 |
| Angles: | 90.000 | 90.000 | 120.000 |
| Key | Description | Value |
|---|---|---|
| density | density | 1.781 |
| space_group_number | space_group_number | 181 |
| volume | Volume of unit cell | 470.437 ų |
| mace_energy | mace_energy | -9.001 |
| mass | Sum of atomic masses in unit cell | 504.462 au |
| pearson_symbol | pearson_symbol | hP42 |
| pbc | Periodic boundary conditions | [ True True True] |
| natoms | Number of atoms | 42 |
| topology | topology | aaa |
| wps | wps | ['12k', '12k', '12k', '6f'] |
| dimension | dimension | 3 |
| formula | Chemical formula | C42 |