| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 6.851 | 0.000 | 0.000 | True |
| 2 | 0.000 | 8.286 | 0.000 | True |
| 3 | 0.000 | 0.000 | 16.827 | True |
| Lengths: | 6.851 | 8.286 | 16.827 |
| Angles: | 90.000 | 90.000 | 90.000 |
| Key | Description | Value |
|---|---|---|
| density | density | 1.754 |
| space_group_number | space_group_number | 71 |
| volume | Volume of unit cell | 955.130 ų |
| mace_energy | mace_energy | -8.878 |
| mass | Sum of atomic masses in unit cell | 1008.924 au |
| pearson_symbol | pearson_symbol | oI84 |
| pbc | Periodic boundary conditions | [ True True True] |
| natoms | Number of atoms | 84 |
| topology | topology | aaa |
| wps | wps | ['8l', '8n', '16o', '8l', '4g', '8l', '16o', '16o'] |
| dimension | dimension | 3 |
| formula | Chemical formula | C84 |