| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 2.209 | -1.275 | 0.000 | True |
| 2 | 0.000 | 2.551 | 0.000 | True |
| 3 | 0.000 | 0.000 | 43.609 | True |
| Lengths: | 2.551 | 2.551 | 43.609 |
| Angles: | 90.000 | 90.000 | 120.000 |
| Key | Description | Value |
|---|---|---|
| density | density | 3.409 |
| space_group_number | space_group_number | 180 |
| volume | Volume of unit cell | 245.689 ų |
| mace_energy | mace_energy | -8.865 |
| 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 | ['6f', '6f', '6f', '6f', '6f', '6f', '6f'] |
| dimension | dimension | 3 |
| formula | Chemical formula | C42 |