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    "total_images_per_sampled_branch": 25,
    "construction": "linear polar-to-parent interpolation plus parent-reflected second leg and symmetric log-strain continuation beyond both polar endpoints"
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    "cell_principal_stretch_bounds": [
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    "strain_jacobian": "branch-matched finite differences of reduced polarization in six symmetric log-strain coordinates at fixed fractional positions"
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  "model_input_contract": "one polar endpoint structure; no reference parent or path frame",
  "run": {
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    "initial_structure_relaxation": {
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    "model_evaluations_for_recovery": {
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}
