Radial Distribution Functions (RDF)

Element-Pair RDFs

Partial RDFs show correlations between specific element pairs in NaCl: Na-Na, Na-Cl, and Cl-Cl reveal the crystal structure.

Full RDF

The full RDF averages all element pairs, like experimental measurements.

Complex: Bi₂Zr₂O₈

Cubic oxide structure (Fm3m) with partial occupancy, showing multiple element pairs (Bi-Bi, Bi-Zr, Bi-O, Zr-Zr, Zr-O, O-O).

Compare Structures

Amorphous Structure

Random atomic positions (Si-O-Al-Fe) show broad peaks vs sharp crystalline peaks. Increasing atoms shows g(r) → 1 at large distances.

Try Your Own Structure

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