dd

backend/latmathcher/pipeline.py

@@ -98,7 +98,7 @@ class PipelineLatMatch:
 
         return self.superA_xyz, self.superB_xyz
 
-    def get_new_structure(self):
+    def get_new_structure(self,dist):
 
         structure = {
                      "lattice_vectors": self.sc_vec3,
@@ -126,7 +126,8 @@ class PipelineLatMatch:
         for element in superB_xyz:
             structure["host_guest"].append("guest")
             symbol = element[0]
-            positions.append(element[1].tolist())
+            dd=element[1].tolist()+dist
+            positions.append(dd)
             atomic_number = getattr(periodictable, symbol)
             if atomic_number is not None:
                 atomic_numbers.append(atomic_number.number)