| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 3.216 | 0.000 | -1.188 | True |
| 2 | 0.000 | 21.187 | 0.000 | True |
| 3 | 0.000 | 0.000 | 4.918 | True |
| Lengths: | 3.428 | 21.187 | 4.918 |
| Angles: | 90.000 | 110.273 | 90.000 |
| Key | Description | Value |
|---|---|---|
| density | density | 2.381 |
| space_group_number | space_group_number | 10 |
| volume | Volume of unit cell | 335.077 ų |
| mace_energy | mace_energy | -9.283 |
| mass | Sum of atomic masses in unit cell | 480.440 au |
| pearson_symbol | pearson_symbol | mP40 |
| pbc | Periodic boundary conditions | [ True True True] |
| natoms | Number of atoms | 40 |
| topology | topology | aaa |
| wps | wps | ['4o', '4o', '4o', '2l', '4o', '4o', '2k', '2j', '2j', '2j', '2j', '2j', '2k', '2k', '2l'] |
| dimension | dimension | 3 |
| formula | Chemical formula | C40 |