| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 8.182 | 0.000 | 0.000 | True |
| 2 | 0.000 | 8.182 | 0.000 | True |
| 3 | 0.000 | 0.000 | 9.669 | True |
| Lengths: | 8.182 | 8.182 | 9.669 |
| Angles: | 90.000 | 90.000 | 90.000 |
| Key | Description | Value |
|---|---|---|
| density | density | 1.972 |
| space_group_number | space_group_number | 139 |
| volume | Volume of unit cell | 647.252 ų |
| mace_energy | mace_energy | -9.025 |
| mass | Sum of atomic masses in unit cell | 768.704 au |
| pearson_symbol | pearson_symbol | tI64 |
| pbc | Periodic boundary conditions | [ True True True] |
| natoms | Number of atoms | 64 |
| topology | topology | aaa |
| wps | wps | ['16k', '32o', '16l'] |
| dimension | dimension | 3 |
| formula | Chemical formula | C64 |