| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 8.058 | 0.000 | 0.000 | True |
| 2 | 0.000 | 8.058 | 0.000 | True |
| 3 | 0.000 | 0.000 | 16.991 | True |
| Lengths: | 8.058 | 8.058 | 16.991 |
| Angles: | 90.000 | 90.000 | 90.000 |
| Key | Description | Value |
|---|---|---|
| density | density | 2.025 |
| space_group_number | space_group_number | 139 |
| volume | Volume of unit cell | 1103.216 ų |
| mace_energy | mace_energy | -8.869 |
| mass | Sum of atomic masses in unit cell | 1345.232 au |
| pearson_symbol | pearson_symbol | tI112 |
| pbc | Periodic boundary conditions | [ True True True] |
| natoms | Number of atoms | 112 |
| topology | topology | aaa |
| wps | wps | ['32o', '32o', '32o', '16l'] |
| dimension | dimension | 3 |
| formula | Chemical formula | C112 |