struct phase::IceXXIHit

Ice XXI library: Lee et al., Nat. Mater. 25, 302 (2026), I-4 2d, Z=152, a=b=20.197 A, c=7.891 A, 1.413 g/cm^3. A hit also requires a tetrahedral four-nearest graph (mean coordination in [3.5, 4.5]) and an I-42d 4-NN fingerprint: six-ring census near 112, not the ice-I 2*n law, and more than one local-key class. Occupancy and density alone are not a match.

#include <phase.hpp>
 
struct IceXXIHit {
    // fields
 
    bool match = false;
    int nSites = 0;
    int nSix = 0;
    int nClasses = 0;
    double a = 0.0;
    double c = 0.0;
    double density = 0.0;
    double meanCoord = 0.0;
};