Add files using upload-large-folder tool

README.md

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+---
+license: cc-by-4.0
+task_categories:
+- tabular-regression
+tags:
+- exafs
+- xafs
+- materials-science
+- spectroscopy
+- materials-project
+- feff
+pretty_name: LLM4EXAFS Labeled Training Data
+private: true
+---
+
+# LLM4EXAFS Labeled Training Data
+
+Private release candidate for the labeled training dataset used in the manuscript
+*Learning Local Structural Parameters from EXAFS Spectra Using a Pretrained Transformer*.
+
+The uploaded file is a gzip-compressed JSONL file. Each line is one spectrum record with:
+
+- `spectrum_id`
+- `absorbing_index`
+- `x`
+- `y`
+- `bond_length`
+- `coordination_number`
+
+The dataset is a derived labeled training file, not the original raw structural XAS export.
+The current code can read this file directly by passing
+`--data_path data/xas_labeled.jsonl.gz`.
+
+## Files
+
+- `xas_labeled.jsonl.gz`: compressed labeled training data.
+- `checksums.json`: record count, file size, and SHA-256 digest.
+
+## Provenance
+
+The records are derived from computed XAS/EXAFS data associated with Materials Project
+entries and FEFF-calculated spectra, then converted into the training format used by this
+repository. Materials Project data are distributed under CC BY 4.0 and require appropriate
+attribution.
+
+This is a private draft upload. Public release metadata, citation, and DOI should be
+updated after the manuscript data and claims are frozen.

checksums.json

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+{
+  "xas_labeled.jsonl.gz": {
+    "records": 438784,
+    "bytes": 1822684305,
+    "mib": 1738.25,
+    "gib": 1.6975,
+    "sha256": "617022f019e2943d6c26869201acde009624032bcd6aa00170bd0ad845c2fdd0",
+    "source": "data/xas_labeled.jsonl"
+  },
+  "xas_labeled.jsonl": {
+    "records": 438784,
+    "bytes": 4204670926,
+    "mib": 4009.89,
+    "gib": 3.9159,
+    "sha256": "3447e9cd369302eab237f0ffceec785f0d67b8479a7d6356271c2b32c6f36b5b"
+  }
+}

xas_labeled.jsonl.gz

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+version https://git-lfs.github.com/spec/v1
+oid sha256:617022f019e2943d6c26869201acde009624032bcd6aa00170bd0ad845c2fdd0
+size 1822684305