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+ # Dataset Design
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+
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+ ## Schema
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+
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+ Every entry in the Scandium Dataset follows this schema:
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+
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+ ```python
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+ {
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+ # Identity
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+ "source": str, # "mp", "oqmd", or "jarvis"
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+ "source_id": str, # Original database ID
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+ "formula": str, # Reduced formula
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+
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+ # Properties
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+ "formation_energy_per_atom": float, # eV/atom
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+ "energy_above_hull": float, # eV/atom (null for JARVIS)
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+ "band_gap": float, # eV
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+
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+ # Structure
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+ "structure_json": str, # JSON-encoded pymatgen Structure
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+ "nsites": int,
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+ "volume": float, # ų
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+ "density": float, # g/cm³
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+ "space_group": int, # International number
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+ "space_group_symbol": str,
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+
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+ # Composition
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+ "elements": [str], # Element list (with repetitions)
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+ "anions": [str], # Anion elements
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+
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+ # Classification
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+ "families": [str], # Material families
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+ "carrier_elements": [str], # Mobile ions (Li, Na, etc.)
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+ "is_metal": bool,
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+ "magnetic_ordering": str or None,
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+ "is_experimental": bool,
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+
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+ # Quality
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+ "quality_score": float, # 0-100 composite
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+ "quality_sub_scores": {
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+ "geometry": int, # 0-25
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+ "dft": int, # 0-20
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+ "metadata": int, # 0-15
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+ "novelty": int, # 0-20
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+ "chemical": int # 0-15 (yes, sums to 95 not 100)
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+ },
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+ "quality_flags": [str],
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+
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+ # Tiering
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+ "tier": str, # "gold", "validated", "raw"
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+ "tier_gates": {str: bool},
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+ "strict_gold": {
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+ "is_strict_gold": bool,
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+ "gates": {str: bool},
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+ "confidence_calibration": {...}
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+ },
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+
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+ # Provenance
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+ "provenance": {
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+ "source": str,
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+ "source_id": str,
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+ "checksum": str,
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+ "repairs_applied": [dict],
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+ "dedup_resolution": dict or None,
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+ "tier_assignment": dict,
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+ "version": str
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+ },
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+
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+ # Dedup
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+ "duplicate_group": int or None,
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+
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+ # References
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+ "references": [str],
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+ "source_weight": float, # 1.0 for all entries
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+ }
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+ ```
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+
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+ ## Source Integration
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+
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+ ### Materials Project (MP)
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+ - **API**: pymatgen MPRester
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+ - **Filter**: `chemsys` includes Li, Na, Mg, Ca, Zn, Al, K
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+ - **Completeness**: 100% for all metadata fields
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+ - **Count**: 69,279 entries
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+
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+ ### OQMD
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+ - **API**: jarvis-tools `data("oqmd_3d_no_cfid")`
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+ - **Count**: 171,780 entries
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+ - **Known issues**: All resolved via repair pipeline
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+
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+ ### JARVIS-DFT
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+ - **API**: jarvis-tools `data("jarvis_dft_3d")`
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+ - **Count**: 25,673 entries
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+ - **Limitation**: No energy_above_hull (fundamental)
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+
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+ ## Family Classification
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+
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+ Each entry is classified into one or more material families based on
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+ element composition:
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+
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+ | Family | Criteria | Battery Relevance |
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+ |--------|----------|------------------|
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+ | intermetallic | No O, S, F, Cl, Br, I | Low |
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+ | layered_oxide | Has O + Li/Na + transition metal | High |
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+ | sulfide_sse | Has S + Li/Na | Critical |
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+ | halide_sse | Has F/Cl/Br/I + Li/Na | Critical |
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+ | polyanion | Has O + P/S + Li/Na | High |
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+ | nasicon | Na/Zr/Si/P pattern | Critical |
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+ | garnet | Li/La/Zr pattern | Critical |
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+ | borohydride | Has B + H + Li/Na | Medium |
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+ | oxide | Has O, not otherwise classified | Medium |
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+
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+ ## Three Editions
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+
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+ | Edition | Scope | Entries |
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+ |---------|-------|---------|
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+ | General | All entries | 266,732 |
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+ | Battery | Battery families only | 82,925 |
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+ | Electrolyte | Strict Gold, battery, no OQMD | 41,665 |