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      "incoming_structure_ids": [
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      "reflected_structure_ids": [
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      "positive_extension_structure_ids": [
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        "extension_plus_00_002",
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      "negative_extension_structure_ids": [
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        "extension_minus_00_001",
        "extension_minus_00_002",
        "extension_minus_00_003"
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      "extension": {
        "enabled": true,
        "fraction_beyond_polar_endpoint": 0.35,
        "images_per_side": 4,
        "construction": "continue fractional atomic displacements and symmetric log strain beyond +P; reflect these structures about N for the -P side",
        "positive_path_coordinates": [
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        "negative_path_coordinates": [
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      "branch_coordinates": [
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        -1.175,
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        -1.35
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      "parent": {
        "candidate_id": "inversion_parent_endpoint_00",
        "source": "same_species_inversion_center_projection_from_endpoint",
        "spacegroup": "P6_3/m",
        "spacegroup_number": 176,
        "pointgroup": "6/m",
        "has_inversion": true,
        "is_polar_point_group": false,
        "nonpolar_parent_hypothesis": true,
        "symmetry_tolerance_A": null,
        "target_reduced_polarization": [
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        "formal_class": [
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        "target_residual": 1.7118957938768384e-15,
        "parent_symmetrization_rmsd_A": 0.12217379974887427,
        "parent_cell_rmsd_A": 0.0,
        "energy_eV": -295.17548663952897,
        "reduced_polarization": [
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          -1.5929610774196474e-15,
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        "cartesian_polarization_e_A2": [
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          -7.117323684501363e-18
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        "ranking_score": 0.1221737997488777
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  ],
  "path_sampling": {
    "num_images": 17,
    "images_per_leg_including_parent": 9,
    "extension_fraction_beyond_polar_endpoint": 0.35,
    "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"
  },
  "branch_folding": "componentwise integer unwrap with per-image shifts, then reduced-coordinate fold [-0.5, 0.5)",
  "bec_backprojection_settings": {
    "variable_cell": true,
    "max_strain_step_log_component": 0.02,
    "strain_response_refresh_iterations": 4,
    "cell_principal_stretch_bounds": [
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      1.15
    ],
    "cell_volume_ratio_bounds": [
      0.7,
      1.3
    ],
    "strain_jacobian": "branch-matched finite differences of reduced polarization in six symmetric log-strain coordinates at fixed fractional positions"
  },
  "model_input_contract": "one polar endpoint structure; no reference parent or path frame",
  "run": {
    "model_file": "MACEField-MH-0-omat-dielectric.model",
    "model_sha256": "f92e043aaf2cd8879919db8452503553fe7b608cb749d8d169dd96d4aa094aa2",
    "model_head": "mp-ferroelectric",
    "device": "cpu",
    "dtype": "float64",
    "num_images": 17,
    "compute_becs_for_every_image": true,
    "compute_polarizability_for_every_image": true,
    "initial_structure_relaxation": {
      "enabled": false
    },
    "model_evaluations_for_recovery": {
      "total": 39,
      "full_response": 7,
      "energy_polarization": 32
    },
    "model_evaluations_for_recovery_and_path_properties": {
      "total": 64,
      "full_response": 32,
      "energy_polarization": 32
    },
    "elapsed_seconds": 965.4535070949933
  }
}
