no

backend/latmathcher/pipeline.py

@@ -14,6 +14,7 @@ class PipelineLatMatch:
         self.Blat3D = Blat3D
         self.Alat = self.Alat3D[:2, :2][:2, :2]
         self.Blat = self.Blat3D[:2, :2][:2, :2]
+
         self.dz = dz
 
         if sc_vec is not None:
@@ -97,13 +98,14 @@ class PipelineLatMatch:
 
         return self.superA_xyz, self.superB_xyz
 
-    def get_new_structure(self, inter_distance=[0,0,0]):
+    def get_new_structure(self):
 
-        structure = {"atoms": [],
+        structure = {
                      "lattice_vectors": self.sc_vec3,
                      "pbc": [True, True, False],
                      "positions": [],
-                     "host_guest": [], }
+                     "host_guest": [],
+                        "atoms": [], }
 
         superA_xyz, superB_xyz = self.compute_super_atoms()
 
@@ -124,8 +126,6 @@ class PipelineLatMatch:
         for element in superB_xyz:
             structure["host_guest"].append("guest")
             symbol = element[0]
-            pos=element[1].tolist()+inter_distance
-
             positions.append(element[1].tolist())
             atomic_number = getattr(periodictable, symbol)
             if atomic_number is not None: