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IndisputableMonolith.Chemistry.CrystalStructure on GitHub at line 124.
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121/-! ## Structure Stability Energetics -/
122
123/-- Energy scale (dimensionless) inversely related to packing efficiency. -/
124def energyScale : Structure → ℝ
125| .BCC => 1.0
126| .FCC => 0.917 -- ~68/74 ratio
127| .HCP => 0.917
128
129/-- Close-packed structures have lower energy scale. -/
130theorem close_packed_lower_energy :
131 energyScale .FCC < energyScale .BCC ∧
132 energyScale .HCP < energyScale .BCC := by
133 simp only [energyScale]
134 constructor <;> norm_num
135
136/-! ## 8-Tick Stability Explanation -/
137
138/-- BCC is favored when 8-tick coherence dominates.
139 The coordination number 8 directly reflects ledger periodicity. -/
140def eightTickCoherence : Structure → ℝ
141| .BCC => 1.0 -- Perfect 8-tick match
142| .FCC => 2/3 -- 8/12 = 2/3 match
143| .HCP => 2/3 -- Same as FCC
144
145/-- BCC has maximum 8-tick coherence. -/
146theorem bcc_max_8tick_coherence :
147 eightTickCoherence .BCC > eightTickCoherence .FCC ∧
148 eightTickCoherence .BCC > eightTickCoherence .HCP := by
149 simp only [eightTickCoherence]
150 constructor <;> norm_num
151
152/-- Stability is a balance of packing and 8-tick coherence. -/
153def stabilityScore (s : Structure) (packing_weight coherence_weight : ℝ) : ℝ :=
154 packing_weight * packingEfficiencyApprox s + coherence_weight * eightTickCoherence s