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        "construction": "continue fractional atomic displacements and symmetric log strain beyond +P; reflect these structures about N for the -P side",
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        "pointgroup": "mmm",
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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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    "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_sha256": "f92e043aaf2cd8879919db8452503553fe7b608cb749d8d169dd96d4aa094aa2",
    "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": {
      "enabled": false
    },
    "model_evaluations_for_recovery": {
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      "full_response": 17,
      "energy_polarization": 32
    },
    "model_evaluations_for_recovery_and_path_properties": {
      "total": 74,
      "full_response": 42,
      "energy_polarization": 32
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    "elapsed_seconds": 292.5599949610187
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}
