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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: CC-BY-4.0

LICENSE

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

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.json

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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
+}