Datasets:
| # generated using pymatgen | |
| data_AlN | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 3.12858814 | |
| _cell_length_b 3.12858814 | |
| _cell_length_c 5.01695500 | |
| _cell_angle_alpha 90.00000000 | |
| _cell_angle_beta 90.00000000 | |
| _cell_angle_gamma 120.00000000 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural AlN | |
| _chemical_formula_sum 'Al2 N2' | |
| _cell_volume 42.52728185 | |
| _cell_formula_units_Z 2 | |
| loop_ | |
| _symmetry_equiv_pos_site_id | |
| _symmetry_equiv_pos_as_xyz | |
| 1 'x, y, z' | |
| loop_ | |
| _atom_type_symbol | |
| _atom_type_oxidation_number | |
| Al3+ 3.0 | |
| N3- -3.0 | |
| loop_ | |
| _atom_site_type_symbol | |
| _atom_site_label | |
| _atom_site_symmetry_multiplicity | |
| _atom_site_fract_x | |
| _atom_site_fract_y | |
| _atom_site_fract_z | |
| _atom_site_occupancy | |
| Al3+ Al0 1 0.66666667 0.33333333 0.49928700 1 | |
| Al3+ Al1 1 0.33333333 0.66666667 0.99928700 1 | |
| N3- N2 1 0.66666667 0.33333333 0.88071300 1 | |
| N3- N3 1 0.33333333 0.66666667 0.38071300 1 | |