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CITATION.cff

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+
+cff-version: 1.2.0
+message: Please cite this dataset as below.
+title: Ai4Materials demo FAIR dataset
+authors:
+  - family-names: Parida
+    given-names: Chiku
+date-released: 2025-10-01
+version: 0.1.0
+license: MIT

LICENSE

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+Creative Commons Attribution 4.0 International
+
+For full license text, see: https://creativecommons.org/licenses/by/4.0/

README.md

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+---
+task_categories:
+- tabular-regression
+language:
+- en
+tags:
+- physics
+- chemistry
+- materials
+- ASE
+- Perovskites
+pretty_name: AI4Materials Demo FAIR Perovskites
+license: mit
+---
+
+# AI4Materials Demo FAIR Perovskites
+
+This is a **teaching** dataset demonstrating F.A.I.R. hosting on the Hugging Face Hub.  
+It contains a small table of oxide perovskites with band gaps and toy EXTXYZ structures.
+
+## Contents
+- `data/table.csv` — main tabular data  
+- `data/records.jsonl` — line-delimited JSON mirror  
+- `data/structures/*.xyz` — example structures (EXTXYZ)  
+- `metadata/schema.json` — JSON Schema for validation  
+- `CITATION.cff`, `LICENSE` — citation & reuse terms
+
+## Provenance
+Synthetic examples generated for classroom demonstration on {datetime.utcnow().date()}.
+
+## How to load
+```python
+from datasets import load_dataset
+ds = load_dataset("cparidaAI/fair_dataset_demo", data_files={"train": "data/table.csv"})
+print(ds)
+```
+Or download a structure file:
+```python
+from huggingface_hub import hf_hub_download
+path = hf_hub_download(repo_id="cparidaAI/fair_dataset_demo", filename="data/structures/ABO3_0001.xyz")
+```
+
+## License
+MIT. Please cite using `CITATION.cff`.
+
+## F.A.I.R. checklist
+- **F**indable: metadata, tags, README, (add DOI later via Zenodo)  
+- **A**ccessible: public repo, open formats  
+- **I**nteroperable: CSV/JSON/EXTXYZ, schema describes fields/units  
+- **R**eusable: license, clear citation, validation, examples

data/records.jsonl

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+{"id": "ABO3_0001", "formula": "SrTiO3", "system": "perovskite", "bandgap_eV": 3.2, "structure_path": "data/structures/ABO3_0001.xyz"}
+{"id": "ABO3_0002", "formula": "BaZrO3", "system": "perovskite", "bandgap_eV": 5.0, "structure_path": "data/structures/ABO3_0002.xyz"}
+{"id": "ABO3_0003", "formula": "LaAlO3", "system": "perovskite", "bandgap_eV": 5.6, "structure_path": "data/structures/ABO3_0003.xyz"}

data/structures/ABO3_0001.xyz

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+5
+Lattice="3.905 0.0 0.0 0.0 3.905 0.0 0.0 0.0 3.905" Properties=species:S:1:pos:R:3 id=ABO3_0001 formula=SrTiO3 system=perovskite bandgap_eV=3.2 pbc="T T T"
+Ca       0.00000000       0.00000000       0.00000000
+Ti       1.95250000       1.95250000       1.95250000
+O        1.95250000       0.00000000       0.00000000
+O        0.00000000       1.95250000       0.00000000
+O        0.00000000       0.00000000       1.95250000

data/structures/ABO3_0002.xyz

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+5
+Lattice="3.905 0.0 0.0 0.0 3.905 0.0 0.0 0.0 3.905" Properties=species:S:1:pos:R:3 id=ABO3_0002 formula=BaZrO3 system=perovskite bandgap_eV=5.0 pbc="T T T"
+Ca       0.00000000       0.00000000       0.00000000
+Ti       1.95250000       1.95250000       1.95250000
+O        1.95250000       0.00000000       0.00000000
+O        0.00000000       1.95250000       0.00000000
+O        0.00000000       0.00000000       1.95250000

data/structures/ABO3_0003.xyz

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+5
+Lattice="3.905 0.0 0.0 0.0 3.905 0.0 0.0 0.0 3.905" Properties=species:S:1:pos:R:3 id=ABO3_0003 formula=LaAlO3 system=perovskite bandgap_eV=5.6 pbc="T T T"
+Ca       0.00000000       0.00000000       0.00000000
+Ti       1.95250000       1.95250000       1.95250000
+O        1.95250000       0.00000000       0.00000000
+O        0.00000000       1.95250000       0.00000000
+O        0.00000000       0.00000000       1.95250000

data/table.csv

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+id,formula,system,bandgap_eV,structure_path
+ABO3_0001,SrTiO3,perovskite,3.2,data/structures/ABO3_0001.xyz
+ABO3_0002,BaZrO3,perovskite,5.0,data/structures/ABO3_0002.xyz
+ABO3_0003,LaAlO3,perovskite,5.6,data/structures/ABO3_0003.xyz

metadata/schema.jsonschema

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+{
+  "$schema": "https://json-schema.org/draft/2020-12/schema",
+  "title": "SimpleMaterialsRow",
+  "type": "object",
+  "required": [
+    "id",
+    "formula",
+    "system",
+    "bandgap_eV",
+    "structure_path"
+  ],
+  "properties": {
+    "id": {
+      "type": "string"
+    },
+    "formula": {
+      "type": "string"
+    },
+    "system": {
+      "type": "string",
+      "enum": [
+        "perovskite",
+        "spinel",
+        "rocksalt",
+        "other"
+      ]
+    },
+    "bandgap_eV": {
+      "type": "number",
+      "minimum": 0
+    },
+    "structure_path": {
+      "type": "string"
+    }
+  },
+  "additionalProperties": false
+}