| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 11.630 | 0.000 | 0.000 | True |
| 2 | 0.000 | 11.630 | 0.000 | True |
| 3 | 0.000 | 0.000 | 8.214 | True |
| Lengths: | 11.630 | 11.630 | 8.214 |
| Angles: | 90.000 | 90.000 | 90.000 |
| Key | Description | Value |
|---|---|---|
| density | density | 1.723 |
| space_group_number | space_group_number | 139 |
| volume | Volume of unit cell | 1111.006 ų |
| mace_energy | mace_energy | -8.935 |
| mass | Sum of atomic masses in unit cell | 1153.056 au |
| pearson_symbol | pearson_symbol | tI96 |
| pbc | Periodic boundary conditions | [ True True True] |
| natoms | Number of atoms | 96 |
| topology | topology | aaa |
| wps | wps | ['16n', '32o', '16m', '32o'] |
| dimension | dimension | 3 |
| formula | Chemical formula | C96 |