| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.131 | 0.000 | 0.000 | True |
| 2 | 0.000 | 17.131 | 0.000 | True |
| 3 | 0.000 | 0.000 | 4.255 | True |
| Lengths: | 17.131 | 17.131 | 4.255 |
| Angles: | 90.000 | 90.000 | 90.000 |
| Key | Description | Value |
|---|---|---|
| density | density | 1.789 |
| space_group_number | space_group_number | 141 |
| volume | Volume of unit cell | 1248.693 ų |
| mace_energy | mace_energy | -8.965 |
| 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 | ['32i', '32i', '32i', '16f'] |
| dimension | dimension | 3 |
| formula | Chemical formula | C112 |