diff --git a/crystal_met.py b/crystal_met.py index 63c586a..71d95a2 100644 --- a/crystal_met.py +++ b/crystal_met.py @@ -82,7 +82,7 @@ def big_cell(na,nb,nc): i[2] += c for i in coords: if i not in newCoords: - if i[0] <= a and i[1] <= b and i[2] <= c: + if i[0] < a and i[1] < b and i[2] < c: newCoords.append(i) for i in newCoords: