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  "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_head": "mp-ferroelectric",
    "device": "cpu",
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    "compute_polarizability_for_every_image": true,
    "initial_structure_relaxation": {
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    "model_evaluations_for_recovery": {
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      "full_response": 21,
      "energy_polarization": 35
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    "model_evaluations_for_recovery_and_path_properties": {
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      "full_response": 46,
      "energy_polarization": 35
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    "elapsed_seconds": 1038.6199693519739
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}
