Update interface_connection/latmatcher_interface.py

interface_connection/latmatcher_interface.py

@@ -92,8 +92,13 @@ def compute_supercell_a(file_material_a, file_material_b, file_source_a, file_so
                                                                   separator=', ',
                                                                    max_line_width=np.inf).replace("\n"," "))+"}\n\n"
 
-    xyz_content += f"{len(super_xyz)}\n\n"
-    xyz_content += "\n".join([f"{atom[0]} {' '.join(map(str, atom[1]))}" for atom in super_xyz])
+    
+
+    xyz_content = f"{len(super_xyz)}\n\n"
+    xyz_content +="Lattice=\"{}\"".format(np.array2string(min_supercel.get_new_structure()['lattice_vectors'],
+                                                                  separator=', ',
+                                                                   max_line_width=np.inf).replace("\n"," ").replace("[","").replace("]","").replace(",",""))+" pbc=\"T T F\""+"\n"
+
 
     # Write the content to a file
     with open(file12, 'w') as file: