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structure-enumeration

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Generate candidate crystal structures by element substitution in prototype structures

skills/structure-enumeration/SKILL.md

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# Structure Enumeration Skill

Generate candidate crystal structures by substituting elements in a prototype structure. Supports three prototype sources: Materials Project lookup, local CIF files, or building from spacegroup + Wyckoff positions.

## Scripts

### `enumerate_structures.py` — Substitute elements in a prototype

From Materials Project (for ambient-pressure phases):
```bash
python3 {baseDir}/scripts/enumerate_structures.py \
  --prototypes LaH3,CaH2 \
  --metals Y,Ca,Sc,Ce \
  --format json