| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 3.678 | -2.123 | 0.000 | True |
| 2 | 0.000 | 4.247 | 0.000 | True |
| 3 | 0.000 | 0.000 | 25.481 | True |
| Lengths: | 4.247 | 4.247 | 25.481 |
| Angles: | 90.000 | 90.000 | 120.000 |
| Key | Description | Value |
|---|---|---|
| density | density | 2.105 |
| space_group_number | space_group_number | 181 |
| volume | Volume of unit cell | 397.957 ų |
| mace_energy | mace_energy | -9.197 |
| 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', '6i'] |
| dimension | dimension | 3 |
| formula | Chemical formula | C42 |