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    "images_per_leg_including_parent": 9,
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    "extension_images_per_side": 4,
    "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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  "branch_folding": "componentwise integer unwrap with per-image shifts, then reduced-coordinate fold [-0.5, 0.5)",
  "bec_backprojection_settings": {
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    "strain_response_refresh_iterations": 4,
    "cell_principal_stretch_bounds": [
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    "cell_volume_ratio_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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    "model_head": "mp-ferroelectric",
    "device": "cpu",
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    "compute_becs_for_every_image": true,
    "compute_polarizability_for_every_image": true,
    "initial_structure_relaxation": {
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    "model_evaluations_for_recovery": {
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      "full_response": 9,
      "energy_polarization": 32
    },
    "model_evaluations_for_recovery_and_path_properties": {
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      "full_response": 34,
      "energy_polarization": 32
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    "elapsed_seconds": 172.0150304530398
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}
