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====== Out_CIF_mag ======
Output a CIF with components of magnetic moments along x, y and z. Note a temporary (18/7/2011) bug in magnetic version of topas means it's best to replace the "%11.5f" formats of the last 3 lines with "%V".
macro Out_CIF_mag(file) {
out file
Out_String("data_topas_output")
Out(Get(sp_grp_char), "\n\n_mag_space_group_BNS_number %s")
Out(Get(a), "\n_magnetic_cell_length_a %V")
Out(Get(b), "\n_magnetic_cell_length_b %V")
Out(Get(c), "\n_magnetic_cell_length_c %V")
Out(Get(al), "\n_magnetic_cell_angle_alpha %V")
Out(Get(be), "\n_magnetic_cell_angle_beta %V")
Out(Get(ga), "\n_magnetic_cell_angle_gamma %V")
Out_String("\n\nloop_")
Out_String("\n_magnetic_space_group_symop_id")
Out_String("\n_magnetic_space_group_symop_operation_xyz")
Out_String("\n_magnetic_space_group_symop_operation_mxmymz")
Out_String("\n_magnetic_space_group_symop_operation_timereversal")
Out(Get(mag_sp_xyzs_txt), "%s")
Out_String("\n\nloop_")
Out_String("\n_magnetic_atom_site_label")
Out_String("\n_magnetic_atom_site_type_symbol")
Out_String("\n_magnetic_atom_site_fract_x")
Out_String("\n_magnetic_atom_site_fract_y")
Out_String("\n_magnetic_atom_site_fract_z")
Out_String("\n_magnetic_atom_site_occupancy")
Out_String("\n_magnetic_atom_site_B_iso_or_equiv")
atom_out file append
load out_record out_fmt out_eqn
{
"\n%s" = Get_From_String(Get(current_atom), site);
" %s" = Get_From_String(Get(current_atom), atom);
" %V" = Get_From_String(Get(current_atom), x);
" %V" = Get_From_String(Get(current_atom), y);
" %V" = Get_From_String(Get(current_atom), z);
" %V" = Get_From_String(Get(current_atom), occ);
" %V" = Get_From_String(Get(current_atom), beq);
}
out file append
Out_String("\n\nloop_")
Out_String("\n_magnetic_atom_site_label")
Out_String("\n_magnetic_atom_site_moment_crystalaxis_mx")
Out_String("\n_magnetic_atom_site_moment_crystalaxis_my")
Out_String("\n_magnetic_atom_site_moment_crystalaxis_mz")
atom_out file append
load out_record out_fmt out_eqn
{
"\n%s" = Get_From_String(Get(current_atom), site);
"%11.5f" = Get(a) Get_From_String(Get(current_atom), mlx);
"%11.5f" = Get(b) Get_From_String(Get(current_atom), mly);
"%11.5f" = Get(c) Get_From_String(Get(current_atom), mlz);
}
}