| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 7.442 | 0.000 | 0.000 | True |
| 2 | 0.000 | 7.442 | 0.000 | True |
| 3 | 0.000 | 0.000 | 21.751 | True |
| Lengths: | 7.442 | 7.442 | 21.751 |
| Angles: | 90.000 | 90.000 | 90.000 |
| Key | Description | Value |
|---|---|---|
| density | density | 2.119 |
| space_group_number | space_group_number | 141 |
| volume | Volume of unit cell | 1204.519 ų |
| mace_energy | mace_energy | -8.927 |
| mass | Sum of atomic masses in unit cell | 1537.408 au |
| pearson_symbol | pearson_symbol | tI128 |
| pbc | Periodic boundary conditions | [ True True True] |
| natoms | Number of atoms | 128 |
| topology | topology | aaa |
| wps | wps | ['32i', '16h', '16h', '32i', '32i'] |
| dimension | dimension | 3 |
| formula | Chemical formula | C128 |