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add spacegroup determination to geometry optimisation (#153)
* add spacegroup determination to geometry optimisation --------- Co-authored-by: ElliottKasoar <45317199+ElliottKasoar@users.noreply.github.com>
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Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -0,0 +1,33 @@ | ||
data_image0 | ||
_chemical_formula_structural NaClNaClNaClNaCl | ||
_chemical_formula_sum "Na4 Cl4" | ||
_cell_length_a 5.65 | ||
_cell_length_b 5.64 | ||
_cell_length_c 5.64 | ||
_cell_angle_alpha 90.0 | ||
_cell_angle_beta 90.0 | ||
_cell_angle_gamma 90.0 | ||
|
||
_space_group_name_H-M_alt "P 1" | ||
_space_group_IT_number 1 | ||
|
||
loop_ | ||
_space_group_symop_operation_xyz | ||
'x, y, z' | ||
|
||
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 | ||
Na Na1 1.0 0.0 0.0 0.0 1.0000 | ||
Cl Cl1 1.0 0.5 0.0 0.0 1.0000 | ||
Na Na2 1.0 0.0 0.5 0.5 1.0000 | ||
Cl Cl2 1.0 0.5 0.5 0.5 1.0000 | ||
Na Na3 1.0 0.5 0.0 0.5 1.0000 | ||
Cl Cl3 1.0 0.0 0.0 0.5 1.0000 | ||
Na Na4 1.0 0.5 0.5 0.0 1.0000 | ||
Cl Cl4 1.0 0.0 0.5 0.0 1.0000 |
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