CSM及TET，CS

2025-12-14 12:57:34 +08:00
parent cea5ab6d3f
commit da26e0c619
11 changed files with 230 additions and 6 deletions
--- a/py/utils/init.py
+++ b/py/utils/init.py
--- a/py/utils/analyze_env_st.py
+++ b/py/utils/analyze_env_st.py
@@ -52,7 +52,7 @@ def non_elements(struct, sp='Li'):
    sp : the mobile specie
    returns a new structure containing only the framework anions (O, S, N).
    """
-    anions_to_keep = {"O", "S", "N"}
+    anions_to_keep = {"O", "S", "N","Br","Cl"}
    stripped = struct.copy()
    species_to_remove = [el.symbol for el in stripped.composition.elements
                         if el.symbol not in anions_to_keep]