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Upload dataset

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  1. README.md +211 -0
  2. data/train-00000-of-00001.parquet +3 -0
README.md ADDED
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+ ---
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+ dataset_info:
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+ features:
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+ - name: publication
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+ dtype: string
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+ - name: equation
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+ dtype: string
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+ - name: reaction_energy
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+ dtype: float64
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+ - name: miller_index
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+ list: float64
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+ - name: sites
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+ dtype: string
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+ - name: other_structure
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+ list: 'null'
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+ - name: other_structure_energy
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+ list: float64
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+ - name: reactant_slab
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+ list:
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+ - name: cartesian_site_positions
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+ list:
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+ list: float64
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+ - name: chemical_formula_anonymous
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+ dtype: string
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+ - name: chemical_formula_descriptive
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+ dtype: string
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+ - name: chemical_formula_reduced
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+ dtype: string
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+ - name: dimension_types
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+ list: int64
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+ - name: elements
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+ list: string
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+ - name: elements_ratios
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+ list: float64
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+ - name: immutable_id
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+ dtype: string
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+ - name: lattice_vectors
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+ list:
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+ list: float64
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+ - name: nelements
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+ dtype: int64
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+ - name: nperiodic_dimensions
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+ dtype: int64
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+ - name: nsites
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+ dtype: int64
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+ - name: species
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+ list:
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+ - name: attached
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+ dtype: 'null'
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+ - name: chemical_symbols
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+ list: string
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+ - name: concentration
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+ list: int64
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+ - name: mass
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+ dtype: 'null'
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+ - name: name
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+ dtype: string
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+ - name: nattached
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+ dtype: 'null'
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+ - name: original_name
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+ dtype: 'null'
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+ - name: species_at_sites
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+ list: string
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+ - name: system_name
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+ dtype: string
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+ - name: reactant_slab_energy
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+ list: float64
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+ - name: product_slab
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+ list: 'null'
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+ - name: product_slab_energy
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+ list: 'null'
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+ - name: reactant_molecule
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+ list:
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+ - name: cartesian_site_positions
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+ list:
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+ list: float64
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+ - name: chemical_formula_anonymous
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+ dtype: string
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+ - name: chemical_formula_descriptive
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+ dtype: string
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+ - name: chemical_formula_reduced
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+ dtype: string
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+ - name: dimension_types
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+ list: int64
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+ - name: elements
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+ list: string
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+ - name: elements_ratios
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+ list: float64
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+ - name: immutable_id
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+ dtype: string
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+ - name: lattice_vectors
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+ list:
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+ list: float64
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+ - name: nelements
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+ dtype: int64
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+ - name: nperiodic_dimensions
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+ dtype: int64
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+ - name: nsites
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+ dtype: int64
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+ - name: species
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+ list:
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+ - name: attached
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+ dtype: 'null'
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+ - name: chemical_symbols
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+ list: string
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+ - name: concentration
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+ list: int64
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+ - name: mass
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+ dtype: 'null'
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+ - name: name
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+ dtype: string
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+ - name: nattached
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+ dtype: 'null'
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+ - name: original_name
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+ - name: species_at_sites
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+ list: string
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+ - name: system_name
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+ dtype: string
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+ - name: reactant_molecule_energy
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+ list: float64
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+ - name: product_molecule
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+ list: 'null'
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+ - name: product_molecule_energy
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+ list: 'null'
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+ - name: reactant_adslab
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+ list: 'null'
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+ - name: reactant_adslab_energy
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+ list: 'null'
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+ - name: product_adslab
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+ list:
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+ - name: cartesian_site_positions
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+ list:
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+ list: float64
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+ - name: chemical_formula_anonymous
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+ dtype: string
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+ - name: chemical_formula_descriptive
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+ dtype: string
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+ - name: chemical_formula_reduced
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+ dtype: string
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+ - name: dimension_types
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+ list: int64
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+ list: string
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+ - name: elements_ratios
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+ - name: immutable_id
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+ dtype: string
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+ - name: lattice_vectors
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+ list:
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+ list: float64
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+ - name: nelements
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+ dtype: int64
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+ - name: nperiodic_dimensions
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+ dtype: int64
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+ - name: nsites
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+ dtype: int64
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+ - name: species
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+ list:
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+ - name: attached
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+ dtype: 'null'
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+ - name: chemical_symbols
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+ list: string
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+ - name: concentration
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+ list: int64
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+ - name: mass
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+ dtype: 'null'
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+ - name: name
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+ dtype: string
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+ - name: nattached
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+ dtype: 'null'
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+ - name: original_name
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+ dtype: 'null'
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+ - name: species_at_sites
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+ list: string
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+ - name: system_name
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+ dtype: string
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+ - name: product_adslab_energy
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+ list: float64
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+ - name: reactant_other
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+ list: 'null'
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+ - name: reactant_other_energy
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+ list: 'null'
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+ - name: product_other
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+ list: 'null'
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+ - name: product_other_energy
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+ list: 'null'
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+ - name: __index_level_0__
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+ dtype: int64
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+ - name: processed_reaction_energy
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+ dtype: float64
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+ - name: processed_reactant_slab_energy
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+ dtype: float64
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+ - name: processed_reactant_molecule_energy
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+ dtype: float64
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+ - name: processed_product_adslab_energy
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+ dtype: float64
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+ - name: adslab_tags
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+ list: int64
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+ splits:
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+ - name: train
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+ num_bytes: 59405475
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+ num_examples: 8413
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+ download_size: 29139285
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+ dataset_size: 59405475
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+ configs:
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+ - config_name: default
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+ data_files:
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+ - split: train
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+ path: data/train-*
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+ ---
data/train-00000-of-00001.parquet ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:59e2144c7ba36937643e8c50881e02299b8791893863040b3a52d90f2cd33bfc
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+ size 29139285