Differences

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--- atomic_weight [2024/09/17 10:36] – [Application Example: Generating the Total Number of Electrons in Unit Cell] iangie
+++ atomic_weight [2024/09/17 10:38] (current) – [Application Example: Generating Molecular Weight, and "cell_Z" the number of molecules in Unit Cell] iangie
@@ Line 141: / Line 141: @@
-==== Application Example: Generating Molecular Weight, and "Cell_Z" the number of molecules in Unit Cell ====
+==== Application Example: Generating Molecular Weight, and "cell_Z" the number of molecules in Unit Cell ====
-This macro has been useful to me for checking "Cell_Z" in pharmaceutical or organic crystals. For simplify, below application example is for an inorganic crystalline phase corundum.inp
+This macro has been useful to me for checking "cell_Z" in pharmaceutical or organic crystals. For simplify, below application example is for an inorganic crystalline phase corundum.inp
 <code topas>
@@ Line 162: / Line 162: @@
    STR(R_-3_C)
-      phase_name "Corundum"
+      phase_name "Corundum Al2O3"
       Trigonal(@ 4.7592, @ 12.992)
       site Al    x   0        y 0       z @ 0.35228  occ Al   1   beq @ 0.32
@@ Line 172: / Line 172: @@
       r_bragg 0
       local mol_wgt = 2 * AW("Al") + 3 * AW("O");: 101.961276 'User types in this equation from the known molecular formula.
-      local cell_Z = Round(Get(cell_mass)/mol_wgt);:6 ' Molecule number in cell is automatically updated after refinement.
+      local cell_Z = Round(Get(cell_mass)/mol_wgt);:6 ' The number of molecules in unit cell is automatically updated after refinement.
 </code>