{
  "schema": "ferrofinder.endpoint_parent_recovery.v4_variable_cell",
  "status": "complete",
  "input_atom_count": 24,
  "input_formula": "H8F12P4",
  "input_spacegroup": "Cmc2_1",
  "input_pointgroup": "mm2",
  "input_is_polar_point_group": true,
  "input_energy_eV": -105.5260765852659,
  "input_cartesian_polarization_e_A2": [
    -7.19942071137513e-18,
    1.8113769574767175e-17,
    -0.00042690573369860376
  ],
  "input_reduced_polarization": [
    -3.705931563121357e-16,
    6.824923599798673e-16,
    -0.02103551149638763
  ],
  "input_formal_targets": [
    {
      "orbit_id": 0,
      "representative_formal_class": [
        0.0,
        0.0,
        0.0
      ],
      "target_reduced_polarization": [
        0.0,
        0.0,
        0.0
      ]
    },
    {
      "orbit_id": 1,
      "representative_formal_class": [
        0.0,
        0.0,
        0.5
      ],
      "target_reduced_polarization": [
        0.0,
        0.0,
        -0.5
      ]
    },
    {
      "orbit_id": 2,
      "representative_formal_class": [
        0.0,
        0.5,
        0.0
      ],
      "target_reduced_polarization": [
        0.0,
        0.5,
        0.0
      ]
    },
    {
      "orbit_id": 3,
      "representative_formal_class": [
        0.5,
        0.0,
        0.0
      ],
      "target_reduced_polarization": [
        -0.5,
        0.0,
        0.0
      ]
    },
    {
      "orbit_id": 4,
      "representative_formal_class": [
        0.0,
        0.5,
        0.5
      ],
      "target_reduced_polarization": [
        0.0,
        0.5,
        -0.5
      ]
    },
    {
      "orbit_id": 5,
      "representative_formal_class": [
        0.5,
        0.0,
        0.5
      ],
      "target_reduced_polarization": [
        -0.5,
        0.0,
        -0.5
      ]
    },
    {
      "orbit_id": 6,
      "representative_formal_class": [
        0.5,
        0.5,
        0.0
      ],
      "target_reduced_polarization": [
        -0.5,
        0.5,
        0.0
      ]
    },
    {
      "orbit_id": 7,
      "representative_formal_class": [
        0.5,
        0.5,
        0.5
      ],
      "target_reduced_polarization": [
        -0.5,
        0.5,
        -0.5
      ]
    }
  ],
  "parent_candidates": [
    {
      "candidate_id": "inversion_parent_endpoint_00",
      "source": "same_species_inversion_center_projection_from_endpoint",
      "spacegroup": "Cmcm",
      "spacegroup_number": 63,
      "pointgroup": "mmm",
      "has_inversion": true,
      "is_polar_point_group": false,
      "nonpolar_parent_hypothesis": true,
      "symmetry_tolerance_A": null,
      "target_reduced_polarization": [
        0.0,
        0.0,
        0.0
      ],
      "formal_class": [
        0.0,
        0.0,
        0.0
      ],
      "target_residual": 1.4341328022158168e-15,
      "parent_symmetrization_rmsd_A": 0.2276659842810499,
      "parent_cell_rmsd_A": 0.0,
      "energy_eV": -105.33170528484685,
      "reduced_polarization": [
        -1.1535915526865222e-16,
        3.890291023429232e-17,
        -1.4289561656196445e-15
      ],
      "cartesian_polarization_e_A2": [
        -2.2410535044753e-18,
        1.03250731157285e-18,
        -2.89999879685244e-17
      ],
      "ranking_score": 0.22766598428105275
    },
    {
      "candidate_id": "bec_projection_00",
      "source": "MACEField_BEC_backprojection",
      "spacegroup": "Cmc2_1",
      "spacegroup_number": 36,
      "pointgroup": "mm2",
      "has_inversion": false,
      "is_polar_point_group": true,
      "nonpolar_parent_hypothesis": false,
      "symmetry_tolerance_A": null,
      "target_reduced_polarization": [
        0.0,
        0.0,
        0.0
      ],
      "formal_class": [
        0.0,
        0.0,
        0.0
      ],
      "target_residual": 2.4792622442790045e-05,
      "parent_symmetrization_rmsd_A": 0.010446909679116314,
      "parent_cell_rmsd_A": 0.0008720512657318701,
      "energy_eV": -105.5228951998619,
      "reduced_polarization": [
        -1.2924505399601077e-16,
        -9.878895219411436e-16,
        -2.4792622442790045e-05
      ],
      "cartesian_polarization_e_A2": [
        -2.5112715492947658e-18,
        -2.6217723154777928e-17,
        -5.031027316728081e-07
      ],
      "ranking_score": 0.5107145077404348
    },
    {
      "candidate_id": "inversion_parent_bec_00_00",
      "source": "same_species_inversion_center_projection_after_BEC",
      "spacegroup": "Cmcm",
      "spacegroup_number": 63,
      "pointgroup": "mmm",
      "has_inversion": true,
      "is_polar_point_group": false,
      "nonpolar_parent_hypothesis": true,
      "symmetry_tolerance_A": null,
      "target_reduced_polarization": [
        0.0,
        0.0,
        0.0
      ],
      "formal_class": [
        0.0,
        0.0,
        0.0
      ],
      "target_residual": 1.2409361103820098e-15,
      "parent_symmetrization_rmsd_A": 0.22766627335917372,
      "parent_cell_rmsd_A": 0.0008720512657318701,
      "energy_eV": -105.32810030678361,
      "reduced_polarization": [
        4.715172187025247e-16,
        7.645722116848606e-16,
        -8.561677847457167e-16
      ],
      "cartesian_polarization_e_A2": [
        9.161889792344994e-18,
        2.0291799428013054e-17,
        -1.7373730926197018e-17
      ],
      "ranking_score": 0.22788428617560916
    },
    {
      "candidate_id": "bec_projection_01",
      "source": "MACEField_BEC_backprojection",
      "spacegroup": "Cmc2_1",
      "spacegroup_number": 36,
      "pointgroup": "mm2",
      "has_inversion": false,
      "is_polar_point_group": true,
      "nonpolar_parent_hypothesis": false,
      "symmetry_tolerance_A": null,
      "target_reduced_polarization": [
        0.0,
        0.0,
        -0.5
      ],
      "formal_class": [
        0.0,
        0.0,
        0.5
      ],
      "target_residual": 0.0001231447744964309,
      "parent_symmetrization_rmsd_A": 0.2536059921641511,
      "parent_cell_rmsd_A": 0.022246861848386035,
      "energy_eV": -98.50488979586243,
      "reduced_polarization": [
        -3.310715536494107e-17,
        1.8840257742329025e-15,
        -0.49987685522550357
      ],
      "cartesian_polarization_e_A2": [
        -2.193859836947056e-17,
        -4.4093836647903227e-16,
        -0.010171439097740776
      ],
      "ranking_score": 0.7594139971752405
    },
    {
      "candidate_id": "bec_projection_02",
      "source": "MACEField_BEC_backprojection",
      "spacegroup": "Cm",
      "spacegroup_number": 8,
      "pointgroup": "m",
      "has_inversion": false,
      "is_polar_point_group": true,
      "nonpolar_parent_hypothesis": false,
      "symmetry_tolerance_A": null,
      "target_reduced_polarization": [
        0.0,
        0.5,
        0.0
      ],
      "formal_class": [
        0.0,
        0.5,
        0.0
      ],
      "target_residual": 0.0034203328918317654,
      "parent_symmetrization_rmsd_A": 0.40437006218919064,
      "parent_cell_rmsd_A": 0.09738702795885397,
      "energy_eV": -38.56603171911986,
      "reduced_polarization": [
        1.4045703976210952e-14,
        0.5034200128811792,
        4.678657408389407e-05
      ],
      "cartesian_polarization_e_A2": [
        1.7187382101088847e-16,
        0.013378841840293096,
        -0.0001837006849770811
      ],
      "ranking_score": 0.9355574849625676
    },
    {
      "candidate_id": "bec_projection_03",
      "source": "MACEField_BEC_backprojection",
      "spacegroup": "Cc",
      "spacegroup_number": 9,
      "pointgroup": "m",
      "has_inversion": false,
      "is_polar_point_group": true,
      "nonpolar_parent_hypothesis": false,
      "symmetry_tolerance_A": null,
      "target_reduced_polarization": [
        -0.5,
        0.0,
        0.0
      ],
      "formal_class": [
        0.5,
        0.0,
        0.0
      ],
      "target_residual": 1.2520361612603633e-05,
      "parent_symmetrization_rmsd_A": 0.2762678335099178,
      "parent_cell_rmsd_A": 0.05138071605432283,
      "energy_eV": -93.6798618459431,
      "reduced_polarization": [
        -0.5000125015874773,
        -4.449435146880234e-16,
        6.853943804177096e-07
      ],
      "cartesian_polarization_e_A2": [
        -0.009719806898966428,
        2.75082090463908e-16,
        -9.676413620450398e-05
      ],
      "ranking_score": 0.7891380532467238
    },
    {
      "candidate_id": "bec_projection_04",
      "source": "MACEField_BEC_backprojection",
      "spacegroup": "Cm",
      "spacegroup_number": 8,
      "pointgroup": "m",
      "has_inversion": false,
      "is_polar_point_group": true,
      "nonpolar_parent_hypothesis": false,
      "symmetry_tolerance_A": null,
      "target_reduced_polarization": [
        0.0,
        0.5,
        -0.5
      ],
      "formal_class": [
        0.0,
        0.5,
        0.5
      ],
      "target_residual": 0.09212054698701198,
      "parent_symmetrization_rmsd_A": 0.4600616266363293,
      "parent_cell_rmsd_A": 0.08928149978697694,
      "energy_eV": -50.82357198712603,
      "reduced_polarization": [
        5.3602310710453974e-15,
        0.45568420488612227,
        -0.41923920827151895
      ],
      "cartesian_polarization_e_A2": [
        6.977174921960177e-16,
        0.012311829586620249,
        -0.00867634098983655
      ],
      "ranking_score": 1.1666230955570975
    },
    {
      "candidate_id": "bec_projection_05",
      "source": "MACEField_BEC_backprojection",
      "spacegroup": "Cc",
      "spacegroup_number": 9,
      "pointgroup": "m",
      "has_inversion": false,
      "is_polar_point_group": true,
      "nonpolar_parent_hypothesis": false,
      "symmetry_tolerance_A": null,
      "target_reduced_polarization": [
        -0.5,
        0.0,
        -0.5
      ],
      "formal_class": [
        0.5,
        0.0,
        0.5
      ],
      "target_residual": 1.8599524723741568e-06,
      "parent_symmetrization_rmsd_A": 0.3282454978846117,
      "parent_cell_rmsd_A": 0.044464697248986274,
      "energy_eV": -92.4110567452915,
      "reduced_polarization": [
        -0.49999957020782204,
        1.6955141420677684e-15,
        -0.4999981903862613
      ],
      "cartesian_polarization_e_A2": [
        -0.00975461327280976,
        -5.374284647288189e-17,
        -0.010245935977065553
      ],
      "ranking_score": 0.839365392101803
    },
    {
      "candidate_id": "bec_projection_06",
      "source": "MACEField_BEC_backprojection",
      "spacegroup": "P1",
      "spacegroup_number": 1,
      "pointgroup": "1",
      "has_inversion": false,
      "is_polar_point_group": true,
      "nonpolar_parent_hypothesis": false,
      "symmetry_tolerance_A": null,
      "target_reduced_polarization": [
        -0.5,
        0.5,
        0.0
      ],
      "formal_class": [
        0.5,
        0.5,
        0.0
      ],
      "target_residual": 0.005482089929790841,
      "parent_symmetrization_rmsd_A": 0.44217400214749764,
      "parent_cell_rmsd_A": 0.10816825196949378,
      "energy_eV": -54.800833687354306,
      "reduced_polarization": [
        -0.4959217674316977,
        0.4983489048080623,
        0.003270353770513641
      ],
      "cartesian_polarization_e_A2": [
        -0.009591168551382536,
        0.013213593772560817,
        -0.00019089771050772295
      ],
      "ranking_score": 0.9801802449994528
    },
    {
      "candidate_id": "bec_projection_07",
      "source": "MACEField_BEC_backprojection",
      "spacegroup": "P1",
      "spacegroup_number": 1,
      "pointgroup": "1",
      "has_inversion": false,
      "is_polar_point_group": true,
      "nonpolar_parent_hypothesis": false,
      "symmetry_tolerance_A": null,
      "target_reduced_polarization": [
        -0.5,
        0.5,
        -0.5
      ],
      "formal_class": [
        0.5,
        0.5,
        0.5
      ],
      "target_residual": 0.04638630387366554,
      "parent_symmetrization_rmsd_A": 0.5139009403161151,
      "parent_cell_rmsd_A": 0.07740011316537934,
      "energy_eV": -51.773254542107054,
      "reduced_polarization": [
        -0.48810343775094595,
        0.5038891398734835,
        -0.45533417878557586
      ],
      "cartesian_polarization_e_A2": [
        -0.009697049223304634,
        0.013627801693530676,
        -0.009419264763396617
      ],
      "ranking_score": 1.126023576354791
    }
  ],
  "formal_branches": [
    {
      "orbit_id": 0,
      "formal_class": [
        0.0,
        0.0,
        0.0
      ],
      "formal_classes_in_orbit": [
        [
          0.0,
          0.0,
          0.0
        ]
      ],
      "target_reduced_polarization": [
        0.0,
        0.0,
        0.0
      ],
      "bec_backprojection": {
        "converged_to_target": true,
        "history": [
          {
            "iteration": 0,
            "reduced_polarization": [
              -3.705931563121357e-16,
              6.824923599798673e-16,
              -0.02103551149638763
            ],
            "branch_aligned_reduced_polarization": [
              -3.705931563121357e-16,
              6.824923599798673e-16,
              -0.02103551149638763
            ],
            "target_residual": 0.02103551149638763,
            "energy_eV": -105.5260765852659,
            "max_atomic_step_A": 0.009483528283787677,
            "max_log_strain_component": 0.00016238315285464498,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.4535262476772636,
            "cell_principal_stretches": [
              1.0001623963377124,
              0.9999405497135058,
              0.9998583347270369
            ],
            "cell_volume_ratio": 0.9999612565412336,
            "cell_rmsd_from_input_A": 0.0008720512657318701
          },
          {
            "iteration": 1,
            "reduced_polarization": [
              -1.2924505399601077e-16,
              -9.878895219411436e-16,
              -2.4792622442790045e-05
            ],
            "branch_aligned_reduced_polarization": [
              -1.2924505399601077e-16,
              -9.878895219411436e-16,
              -2.4792622442790045e-05
            ],
            "target_residual": 2.4792622442790045e-05,
            "energy_eV": -105.5228951998619
          }
        ],
        "iterations": 1
      },
      "parent": {
        "candidate_id": "inversion_parent_endpoint_00",
        "source": "same_species_inversion_center_projection_from_endpoint",
        "spacegroup": "Cmcm",
        "spacegroup_number": 63,
        "pointgroup": "mmm",
        "has_inversion": true,
        "is_polar_point_group": false,
        "nonpolar_parent_hypothesis": true,
        "symmetry_tolerance_A": null,
        "target_reduced_polarization": [
          0.0,
          0.0,
          0.0
        ],
        "formal_class": [
          0.0,
          0.0,
          0.0
        ],
        "target_residual": 1.4341328022158168e-15,
        "parent_symmetrization_rmsd_A": 0.2276659842810499,
        "parent_cell_rmsd_A": 0.0,
        "energy_eV": -105.33170528484685,
        "reduced_polarization": [
          -1.1535915526865222e-16,
          3.890291023429232e-17,
          -1.4289561656196445e-15
        ],
        "cartesian_polarization_e_A2": [
          -2.2410535044753e-18,
          1.03250731157285e-18,
          -2.89999879685244e-17
        ],
        "ranking_score": 0.22766598428105275
      },
      "branch_status": "sampled",
      "incoming": {
        "reached": true,
        "construction": "variable_cell_linear_interpolation",
        "continuation_fractions": [
          0.0,
          0.125,
          0.25,
          0.375,
          0.5,
          0.625,
          0.75,
          0.875,
          1.0
        ],
        "energies_eV": [
          -105.52607658526588,
          -105.51553804304874,
          -105.49209156714242,
          -105.460065102832,
          -105.42423685709451,
          -105.38923026650423,
          -105.35943092901513,
          -105.33900804031686,
          -105.33170528484686
        ],
        "cartesian_polarizations_e_A2": [
          [
            7.852413705108184e-18,
            1.0773989338151478e-17,
            -0.00042690573369861276
          ],
          [
            2.7959641154516307e-19,
            -1.4702006284352538e-17,
            -0.0003649308981785024
          ],
          [
            -4.136362066694344e-18,
            -6.284827113921696e-19,
            -0.0003069231015604067
          ],
          [
            -1.1801200829167049e-18,
            -4.4218247908663365e-18,
            -0.0002514219980375862
          ],
          [
            -1.984623735629886e-18,
            -2.558822467810976e-18,
            -0.0001977118727135083
          ],
          [
            -1.1539455067660747e-17,
            1.4993801828927473e-17,
            -0.0001462403696562105
          ],
          [
            3.39817489944787e-18,
            -7.586684158948333e-18,
            -9.693653748492645e-05
          ],
          [
            -7.336509197849906e-18,
            -1.0100615004517012e-17,
            -4.850211249608798e-05
          ],
          [
            -1.1015916127893421e-17,
            8.978324448459566e-20,
            -7.407117669979142e-18
          ]
        ],
        "raw_reduced_polarization": [
          [
            4.04206240516937e-16,
            4.0594341114044154e-16,
            -0.021035511496388073
          ],
          [
            1.4392340828805027e-17,
            -5.539436131187274e-16,
            -0.017981740459453704
          ],
          [
            -2.1292094675395787e-16,
            -2.3680032316525754e-17,
            -0.015123442769075178
          ],
          [
            -6.074716895825159e-17,
            -1.6660594165555623e-16,
            -0.012388660804209972
          ],
          [
            -1.0215932694653965e-16,
            -9.641156014585486e-17,
            -0.009742128163529358
          ],
          [
            -5.939982183413256e-16,
            5.649379138371144e-16,
            -0.007205902226909476
          ],
          [
            1.7492245726066472e-16,
            -2.858518186780609e-16,
            -0.0047764869096927984
          ],
          [
            -3.7764984280587955e-16,
            -3.8057194794416393e-16,
            -0.002389911084517911
          ],
          [
            -5.670488350619001e-16,
            3.3828617595036794e-18,
            -3.649810639740578e-16
          ]
        ],
        "unwrapped_reduced_polarization": [
          [
            4.04206240516937e-16,
            4.0594341114044154e-16,
            -0.021035511496388073
          ],
          [
            1.439234082880502e-17,
            -5.539436131187274e-16,
            -0.017981740459453704
          ],
          [
            -2.1292094675395787e-16,
            -2.368003231652576e-17,
            -0.015123442769075178
          ],
          [
            -6.07471689582516e-17,
            -1.6660594165555623e-16,
            -0.012388660804209972
          ],
          [
            -1.0215932694653965e-16,
            -9.641156014585486e-17,
            -0.009742128163529358
          ],
          [
            -5.939982183413256e-16,
            5.649379138371144e-16,
            -0.007205902226909476
          ],
          [
            1.7492245726066477e-16,
            -2.858518186780609e-16,
            -0.0047764869096927984
          ],
          [
            -3.776498428058796e-16,
            -3.8057194794416393e-16,
            -0.002389911084517911
          ],
          [
            -5.670488350619001e-16,
            3.382861759503659e-18,
            -3.651592916931179e-16
          ]
        ],
        "berry_integer_shifts": [
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ]
        ],
        "folded_reduced_polarization": [
          [
            4.440892098500626e-16,
            4.440892098500626e-16,
            -0.02103551149638805
          ],
          [
            0.0,
            -5.551115123125783e-16,
            -0.01798174045945372
          ],
          [
            -2.220446049250313e-16,
            0.0,
            -0.01512344276907518
          ],
          [
            -5.551115123125783e-17,
            -1.6653345369377348e-16,
            -0.012388660804209972
          ],
          [
            -1.1102230246251565e-16,
            -1.1102230246251565e-16,
            -0.009742128163529373
          ],
          [
            -6.106226635438361e-16,
            5.551115123125783e-16,
            -0.0072059022269094775
          ],
          [
            2.220446049250313e-16,
            -2.7755575615628914e-16,
            -0.00477648690969279
          ],
          [
            -3.885780586188048e-16,
            -3.885780586188048e-16,
            -0.002389911084517915
          ],
          [
            -5.551115123125783e-16,
            0.0,
            -3.885780586188048e-16
          ]
        ]
      },
      "reflected": {
        "reached": true,
        "construction": "reflect_displacements_about_reconstructed_parent",
        "energies_eV": [
          -105.33170528484686,
          -105.33900804031687,
          -105.35943092901513,
          -105.38923026650426,
          -105.42423685709453,
          -105.46006510283203,
          -105.49209156714244,
          -105.51553804304875,
          -105.52607658526586
        ],
        "cartesian_polarizations_e_A2": [
          [
            -1.1015916127893421e-17,
            8.978324448459566e-20,
            -7.407117669979142e-18
          ],
          [
            -5.015549335067259e-18,
            -2.7945034845830397e-18,
            4.850211249610786e-05
          ],
          [
            -8.758031481096358e-18,
            -1.986454284221679e-18,
            9.693653748489898e-05
          ],
          [
            -5.869185485532552e-18,
            1.616098400722722e-18,
            0.0001462403696562126
          ],
          [
            -1.8204299527641533e-18,
            1.6250767251711814e-17,
            0.00019771187271350947
          ],
          [
            -1.9851215136107055e-18,
            -1.3759282217264285e-17,
            0.0002514219980375633
          ],
          [
            -1.517406654489424e-17,
            1.3714390595021987e-17,
            0.00030692310156041244
          ],
          [
            -4.292722396119017e-19,
            -1.6183429818348368e-17,
            0.0003649308981784945
          ],
          [
            5.6313702595969615e-18,
            -2.3231414510389126e-17,
            0.00042690573369856804
          ]
        ],
        "raw_reduced_polarization": [
          [
            -5.670488350619001e-16,
            3.3828617595036794e-18,
            -3.649810639740578e-16
          ],
          [
            -2.5817747472168233e-16,
            -1.0529157226455201e-16,
            0.0023899110845188912
          ],
          [
            -4.508232897866872e-16,
            -7.48458164290189e-17,
            0.004776486909691445
          ],
          [
            -3.0211874833599356e-16,
            6.089151167106623e-17,
            0.00720590222690958
          ],
          [
            -9.370738411968146e-17,
            6.12297978470166e-16,
            0.009742128163529415
          ],
          [
            -1.021849502738114e-16,
            -5.184235646439389e-16,
            0.012388660804208843
          ],
          [
            -7.810913461520208e-16,
            5.16732133764187e-16,
            0.01512344276907546
          ],
          [
            -2.2096965932772645e-17,
            -6.097608321505382e-16,
            0.01798174045945331
          ],
          [
            2.8987711130271067e-16,
            -8.75315480271577e-16,
            0.02103551149638587
          ]
        ],
        "unwrapped_reduced_polarization": [
          [
            -5.670488350619001e-16,
            3.3828617595036794e-18,
            -3.649810639740578e-16
          ],
          [
            -2.5817747472168233e-16,
            -1.0529157226455201e-16,
            0.0023899110845188912
          ],
          [
            -4.508232897866872e-16,
            -7.48458164290189e-17,
            0.004776486909691445
          ],
          [
            -3.0211874833599356e-16,
            6.089151167106623e-17,
            0.00720590222690958
          ],
          [
            -9.370738411968145e-17,
            6.12297978470166e-16,
            0.009742128163529415
          ],
          [
            -1.021849502738114e-16,
            -5.184235646439389e-16,
            0.012388660804208843
          ],
          [
            -7.810913461520208e-16,
            5.16732133764187e-16,
            0.01512344276907546
          ],
          [
            -2.209696593277266e-17,
            -6.097608321505382e-16,
            0.01798174045945331
          ],
          [
            2.8987711130271067e-16,
            -8.75315480271577e-16,
            0.02103551149638587
          ]
        ],
        "gauge_integer_shift": [
          0,
          0,
          0
        ],
        "expected_opposite_endpoint_reduced_polarization": [
          -1.538303910640737e-15,
          -3.991776876214341e-16,
          0.021035511496387344
        ],
        "actual_opposite_endpoint_branch_residual": 2.396486469368196e-15
      },
      "pnp_branch": {
        "construction": "incoming_path_concatenated_with_parent_reflection",
        "reduced_polarization": [
          [
            4.04206240516937e-16,
            4.0594341114044154e-16,
            -0.021035511496388073
          ],
          [
            1.4392340828805027e-17,
            -5.539436131187274e-16,
            -0.017981740459453704
          ],
          [
            -2.1292094675395787e-16,
            -2.3680032316525754e-17,
            -0.015123442769075178
          ],
          [
            -6.074716895825159e-17,
            -1.6660594165555623e-16,
            -0.012388660804209972
          ],
          [
            -1.0215932694653965e-16,
            -9.641156014585486e-17,
            -0.009742128163529358
          ],
          [
            -5.939982183413256e-16,
            5.649379138371144e-16,
            -0.007205902226909476
          ],
          [
            1.7492245726066472e-16,
            -2.858518186780609e-16,
            -0.0047764869096927984
          ],
          [
            -3.7764984280587955e-16,
            -3.8057194794416393e-16,
            -0.002389911084517911
          ],
          [
            -5.670488350619001e-16,
            3.3828617595036794e-18,
            -3.649810639740578e-16
          ],
          [
            -2.5817747472168233e-16,
            -1.0529157226455201e-16,
            0.0023899110845188912
          ],
          [
            -4.508232897866872e-16,
            -7.48458164290189e-17,
            0.004776486909691445
          ],
          [
            -3.0211874833599356e-16,
            6.089151167106623e-17,
            0.00720590222690958
          ],
          [
            -9.370738411968146e-17,
            6.12297978470166e-16,
            0.009742128163529415
          ],
          [
            -1.021849502738114e-16,
            -5.184235646439389e-16,
            0.012388660804208843
          ],
          [
            -7.810913461520208e-16,
            5.16732133764187e-16,
            0.01512344276907546
          ],
          [
            -2.2096965932772645e-17,
            -6.097608321505382e-16,
            0.01798174045945331
          ],
          [
            2.8987711130271067e-16,
            -8.75315480271577e-16,
            0.02103551149638587
          ]
        ],
        "unwrapped_reduced_polarization": [
          [
            4.04206240516937e-16,
            4.0594341114044154e-16,
            -0.021035511496388073
          ],
          [
            1.439234082880502e-17,
            -5.539436131187274e-16,
            -0.017981740459453704
          ],
          [
            -2.1292094675395787e-16,
            -2.368003231652576e-17,
            -0.015123442769075178
          ],
          [
            -6.07471689582516e-17,
            -1.6660594165555623e-16,
            -0.012388660804209972
          ],
          [
            -1.0215932694653965e-16,
            -9.641156014585486e-17,
            -0.009742128163529358
          ],
          [
            -5.939982183413256e-16,
            5.649379138371144e-16,
            -0.007205902226909476
          ],
          [
            1.7492245726066477e-16,
            -2.858518186780609e-16,
            -0.0047764869096927984
          ],
          [
            -3.776498428058796e-16,
            -3.8057194794416393e-16,
            -0.002389911084517911
          ],
          [
            -5.670488350619001e-16,
            3.382861759503659e-18,
            -3.651592916931179e-16
          ],
          [
            -2.5817747472168233e-16,
            -1.0529157226455201e-16,
            0.0023899110845188912
          ],
          [
            -4.508232897866872e-16,
            -7.48458164290189e-17,
            0.004776486909691445
          ],
          [
            -3.0211874833599356e-16,
            6.089151167106623e-17,
            0.00720590222690958
          ],
          [
            -9.370738411968145e-17,
            6.12297978470166e-16,
            0.009742128163529415
          ],
          [
            -1.021849502738114e-16,
            -5.184235646439389e-16,
            0.012388660804208843
          ],
          [
            -7.810913461520208e-16,
            5.16732133764187e-16,
            0.01512344276907546
          ],
          [
            -2.209696593277266e-17,
            -6.097608321505382e-16,
            0.01798174045945331
          ],
          [
            2.8987711130271067e-16,
            -8.75315480271577e-16,
            0.02103551149638587
          ]
        ],
        "berry_integer_shifts": [
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ]
        ],
        "folded_reduced_polarization": [
          [
            4.440892098500626e-16,
            4.440892098500626e-16,
            -0.02103551149638805
          ],
          [
            0.0,
            -5.551115123125783e-16,
            -0.01798174045945372
          ],
          [
            -2.220446049250313e-16,
            0.0,
            -0.01512344276907518
          ],
          [
            -5.551115123125783e-17,
            -1.6653345369377348e-16,
            -0.012388660804209972
          ],
          [
            -1.1102230246251565e-16,
            -1.1102230246251565e-16,
            -0.009742128163529373
          ],
          [
            -6.106226635438361e-16,
            5.551115123125783e-16,
            -0.0072059022269094775
          ],
          [
            2.220446049250313e-16,
            -2.7755575615628914e-16,
            -0.00477648690969279
          ],
          [
            -3.885780586188048e-16,
            -3.885780586188048e-16,
            -0.002389911084517915
          ],
          [
            -5.551115123125783e-16,
            0.0,
            -3.885780586188048e-16
          ],
          [
            -2.7755575615628914e-16,
            -1.1102230246251565e-16,
            0.002389911084518914
          ],
          [
            -4.440892098500626e-16,
            -5.551115123125783e-17,
            0.0047764869096914575
          ],
          [
            -2.7755575615628914e-16,
            1.1102230246251565e-16,
            0.007205902226909533
          ],
          [
            -1.1102230246251565e-16,
            6.661338147750939e-16,
            0.009742128163529373
          ],
          [
            -1.1102230246251565e-16,
            -4.996003610813204e-16,
            0.012388660804208862
          ],
          [
            -7.771561172376096e-16,
            5.551115123125783e-16,
            0.015123442769075512
          ],
          [
            0.0,
            -6.106226635438361e-16,
            0.017981740459453333
          ],
          [
            3.3306690738754696e-16,
            -8.881784197001252e-16,
            0.021035511496385828
          ]
        ]
      },
      "incoming_structure_ids": [
        "incoming_00_000",
        "incoming_00_001",
        "incoming_00_002",
        "incoming_00_003",
        "incoming_00_004",
        "incoming_00_005",
        "incoming_00_006",
        "incoming_00_007",
        "incoming_00_008"
      ],
      "reflected_structure_ids": [
        "reflected_00_001",
        "reflected_00_002",
        "reflected_00_003",
        "reflected_00_004",
        "reflected_00_005",
        "reflected_00_006",
        "reflected_00_007",
        "reflected_00_008"
      ]
    },
    {
      "orbit_id": 1,
      "formal_class": [
        0.0,
        0.0,
        0.5
      ],
      "formal_classes_in_orbit": [
        [
          0.0,
          0.0,
          0.5
        ]
      ],
      "target_reduced_polarization": [
        0.0,
        0.0,
        -0.5
      ],
      "bec_backprojection": {
        "converged_to_target": true,
        "history": [
          {
            "iteration": 0,
            "reduced_polarization": [
              -3.705931563121357e-16,
              6.824923599798673e-16,
              -0.02103551149638763
            ],
            "branch_aligned_reduced_polarization": [
              -3.705931563121357e-16,
              6.824923599798673e-16,
              -0.021035511496387604
            ],
            "target_residual": 0.4789644885036124,
            "energy_eV": -105.5260765852659,
            "max_atomic_step_A": 0.12,
            "max_log_strain_component": 0.002054718218731875,
            "step_scale": 0.555726445215826,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.4535262476772636,
            "cell_principal_stretches": [
              1.0017942989589375,
              1.0007525606899104,
              0.9979473912696984
            ],
            "cell_volume_ratio": 1.000490370759382,
            "cell_rmsd_from_input_A": 0.011034164628463183
          },
          {
            "iteration": 1,
            "reduced_polarization": [
              -8.427769498975364e-16,
              1.5288277796445147e-15,
              -0.29659131969893243
            ],
            "branch_aligned_reduced_polarization": [
              -8.427769498975364e-16,
              1.5288277796445147e-15,
              -0.29659131969893243
            ],
            "target_residual": 0.20340868030106757,
            "energy_eV": -104.02352990633852,
            "max_atomic_step_A": 0.08717069918675044,
            "max_log_strain_component": 0.0014343170963020083,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.4535262476772636,
            "cell_principal_stretches": [
              1.0030487354991118,
              1.0012782290211413,
              0.9965170442959664
            ],
            "cell_volume_ratio": 1.0008328215996392,
            "cell_rmsd_from_input_A": 0.018736373868733714
          },
          {
            "iteration": 2,
            "reduced_polarization": [
              3.2840185647880586e-15,
              6.289021432834197e-15,
              -0.4685535538849542
            ],
            "branch_aligned_reduced_polarization": [
              3.2840185647880586e-15,
              6.289021432834197e-15,
              -0.4685535538849542
            ],
            "target_residual": 0.03144644611504582,
            "energy_eV": -100.18891294864088,
            "max_atomic_step_A": 0.02088242835255965,
            "max_log_strain_component": 0.0005600900185985622,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.4535262476772636,
            "cell_principal_stretches": [
              1.003539009859479,
              1.0014835734988223,
              0.9959590613210271
            ],
            "cell_volume_ratio": 1.0009665778927384,
            "cell_rmsd_from_input_A": 0.02174398193382553
          },
          {
            "iteration": 3,
            "reduced_polarization": [
              -8.438475028350032e-16,
              -1.6300279503784327e-15,
              -0.4965030805151782
            ],
            "branch_aligned_reduced_polarization": [
              -8.438475028350032e-16,
              -1.6300279503784327e-15,
              -0.4965030805151782
            ],
            "target_residual": 0.003496919484821781,
            "energy_eV": -98.71341970935846,
            "max_atomic_step_A": 0.0027011480880897096,
            "max_log_strain_component": 9.364887806424663e-05,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.4535262476772636,
            "cell_principal_stretches": [
              1.0036210087125175,
              1.0015179118744129,
              0.9958657952395364
            ],
            "cell_volume_ratio": 1.0009889441255067,
            "cell_rmsd_from_input_A": 0.022246861848386035
          },
          {
            "iteration": 4,
            "reduced_polarization": [
              -3.310715536494107e-17,
              1.8840257742329025e-15,
              -0.49987685522550357
            ],
            "branch_aligned_reduced_polarization": [
              -3.310715536494107e-17,
              1.8840257742329025e-15,
              -0.49987685522550357
            ],
            "target_residual": 0.0001231447744964309,
            "energy_eV": -98.50488979586243
          }
        ],
        "iterations": 4
      },
      "parent": {
        "candidate_id": "bec_projection_01",
        "source": "MACEField_BEC_backprojection",
        "spacegroup": "Cmc2_1",
        "spacegroup_number": 36,
        "pointgroup": "mm2",
        "has_inversion": false,
        "is_polar_point_group": true,
        "nonpolar_parent_hypothesis": false,
        "symmetry_tolerance_A": null,
        "target_reduced_polarization": [
          0.0,
          0.0,
          -0.5
        ],
        "formal_class": [
          0.0,
          0.0,
          0.5
        ],
        "target_residual": 0.0001231447744964309,
        "parent_symmetrization_rmsd_A": 0.2536059921641511,
        "parent_cell_rmsd_A": 0.022246861848386035,
        "energy_eV": -98.50488979586243,
        "reduced_polarization": [
          -3.310715536494107e-17,
          1.8840257742329025e-15,
          -0.49987685522550357
        ],
        "cartesian_polarization_e_A2": [
          -2.193859836947056e-17,
          -4.4093836647903227e-16,
          -0.010171439097740776
        ],
        "ranking_score": 0.7594139971752405
      },
      "branch_status": "awaiting_branch_sampling"
    },
    {
      "orbit_id": 2,
      "formal_class": [
        0.0,
        0.5,
        0.0
      ],
      "formal_classes_in_orbit": [
        [
          0.0,
          0.5,
          0.0
        ]
      ],
      "target_reduced_polarization": [
        0.0,
        0.5,
        0.0
      ],
      "bec_backprojection": {
        "converged_to_target": false,
        "history": [
          {
            "iteration": 0,
            "reduced_polarization": [
              -3.705931563121357e-16,
              6.824923599798673e-16,
              -0.02103551149638763
            ],
            "branch_aligned_reduced_polarization": [
              -3.705931563121357e-16,
              6.661338147750939e-16,
              -0.02103551149638763
            ],
            "target_residual": 0.5004422971171741,
            "energy_eV": -105.5260765852659,
            "max_atomic_step_A": 0.12,
            "max_log_strain_component": 0.004967481765830825,
            "step_scale": 0.29462190974490143,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.4535262476772636,
            "cell_principal_stretches": [
              1.0049500796317046,
              1.000047842779057,
              0.9950153400600719
            ],
            "cell_volume_ratio": 0.9999885851722808,
            "cell_rmsd_from_input_A": 0.034948261941157965
          },
          {
            "iteration": 1,
            "reduced_polarization": [
              2.2472898073960004e-15,
              0.1491689938770861,
              -0.00956633729727636
            ],
            "branch_aligned_reduced_polarization": [
              2.2472898073960004e-15,
              0.1491689938770861,
              -0.00956633729727636
            ],
            "target_residual": 0.35096140765973305,
            "energy_eV": -102.74775932193873,
            "max_atomic_step_A": 0.12,
            "max_log_strain_component": 0.0038548700360185647,
            "step_scale": 0.351021681321081,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.4535262476772636,
            "cell_principal_stretches": [
              1.0089229229228622,
              0.9999015678985307,
              0.9912768443086265
            ],
            "cell_volume_ratio": 1.0000234870821993,
            "cell_rmsd_from_input_A": 0.062089917824513036
          },
          {
            "iteration": 2,
            "reduced_polarization": [
              4.652251996138109e-15,
              0.26244978483091036,
              -0.0054862942663192705
            ],
            "branch_aligned_reduced_polarization": [
              4.652251996138109e-15,
              0.26244978483091036,
              -0.0054862942663192705
            ],
            "target_residual": 0.23761356053823493,
            "energy_eV": -94.13240702323704,
            "max_atomic_step_A": 0.11999999999999998,
            "max_log_strain_component": 0.004041739330647491,
            "step_scale": 0.39137476719118675,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.4535262476772636,
            "cell_principal_stretches": [
              1.01319851309587,
              0.9996001405801557,
              0.9874624505380779
            ],
            "cell_volume_ratio": 1.000095429078347,
            "cell_rmsd_from_input_A": 0.09061619501910168
          },
          {
            "iteration": 3,
            "reduced_polarization": [
              1.0191091390288721e-14,
              0.3715097078869459,
              0.0011172538183234799
            ],
            "branch_aligned_reduced_polarization": [
              1.0191091390288721e-14,
              0.3715097078869459,
              0.0011172538183234799
            ],
            "target_residual": 0.12849514941581466,
            "energy_eV": -76.46870997043393,
            "max_atomic_step_A": 0.11723529423963568,
            "max_log_strain_component": 0.0025527005184521672,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.4535262476772636,
            "cell_principal_stretches": [
              1.0161078567839577,
              0.9990945402113356,
              0.985252334433929
            ],
            "cell_volume_ratio": 1.0002161616408807,
            "cell_rmsd_from_input_A": 0.10878499273622293
          },
          {
            "iteration": 4,
            "reduced_polarization": [
              1.6018077640773168e-15,
              0.5323600108824963,
              0.06622702660949314
            ],
            "branch_aligned_reduced_polarization": [
              1.6018077640773168e-15,
              0.5323600108824963,
              0.06622702660949314
            ],
            "target_residual": 0.07371017133238664,
            "energy_eV": -35.21661486168249,
            "max_atomic_step_A": 0.02703171075363117,
            "max_log_strain_component": 0.0016400702622444505,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": true,
            "strain_jacobian_frobenius_norm": 4.460555135414606,
            "cell_principal_stretches": [
              1.013668763551248,
              0.9980749752855562,
              0.9860589604703827
            ],
            "cell_volume_ratio": 0.9976130334986828,
            "cell_rmsd_from_input_A": 0.09738702795885397
          },
          {
            "iteration": 5,
            "reduced_polarization": [
              1.4045703976210952e-14,
              0.5034200128811792,
              4.678657408389407e-05
            ],
            "branch_aligned_reduced_polarization": [
              1.4045703976210952e-14,
              0.5034200128811792,
              4.678657408389407e-05
            ],
            "target_residual": 0.0034203328918317654,
            "energy_eV": -38.56603171911986
          }
        ],
        "iterations": 5
      },
      "parent": {
        "candidate_id": "bec_projection_02",
        "source": "MACEField_BEC_backprojection",
        "spacegroup": "Cm",
        "spacegroup_number": 8,
        "pointgroup": "m",
        "has_inversion": false,
        "is_polar_point_group": true,
        "nonpolar_parent_hypothesis": false,
        "symmetry_tolerance_A": null,
        "target_reduced_polarization": [
          0.0,
          0.5,
          0.0
        ],
        "formal_class": [
          0.0,
          0.5,
          0.0
        ],
        "target_residual": 0.0034203328918317654,
        "parent_symmetrization_rmsd_A": 0.40437006218919064,
        "parent_cell_rmsd_A": 0.09738702795885397,
        "energy_eV": -38.56603171911986,
        "reduced_polarization": [
          1.4045703976210952e-14,
          0.5034200128811792,
          4.678657408389407e-05
        ],
        "cartesian_polarization_e_A2": [
          1.7187382101088847e-16,
          0.013378841840293096,
          -0.0001837006849770811
        ],
        "ranking_score": 0.9355574849625676
      },
      "branch_status": "awaiting_branch_sampling"
    },
    {
      "orbit_id": 3,
      "formal_class": [
        0.5,
        0.0,
        0.0
      ],
      "formal_classes_in_orbit": [
        [
          0.5,
          0.0,
          0.0
        ]
      ],
      "target_reduced_polarization": [
        -0.5,
        0.0,
        0.0
      ],
      "bec_backprojection": {
        "converged_to_target": true,
        "history": [
          {
            "iteration": 0,
            "reduced_polarization": [
              -3.705931563121357e-16,
              6.824923599798673e-16,
              -0.02103551149638763
            ],
            "branch_aligned_reduced_polarization": [
              -3.885780586188048e-16,
              6.824923599798673e-16,
              -0.02103551149638763
            ],
            "target_residual": 0.5004422971171745,
            "energy_eV": -105.5260765852659,
            "max_atomic_step_A": 0.12000000000000001,
            "max_log_strain_component": 0.004839521346126524,
            "step_scale": 0.41157531519468205,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.4535262476772636,
            "cell_principal_stretches": [
              1.0048559392935483,
              0.9999755313016103,
              0.9951760085897982
            ],
            "cell_volume_ratio": 0.9999840539669725,
            "cell_rmsd_from_input_A": 0.024926048318694962
          },
          {
            "iteration": 1,
            "reduced_polarization": [
              -0.20248980757944038,
              -5.554557208283901e-16,
              -0.020539049597018983
            ],
            "branch_aligned_reduced_polarization": [
              -0.20248980757944035,
              -5.554557208283901e-16,
              -0.020539049597018983
            ],
            "target_residual": 0.2982183212890637,
            "energy_eV": -103.37534865246263,
            "max_atomic_step_A": 0.11999999999999998,
            "max_log_strain_component": 0.004631588179671022,
            "step_scale": 0.6998743266745584,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.4535262476772636,
            "cell_principal_stretches": [
              1.0095484355687487,
              0.9998567654780707,
              0.990591297891423
            ],
            "cell_volume_ratio": 0.9999066534056759,
            "cell_rmsd_from_input_A": 0.048826832838675255
          },
          {
            "iteration": 2,
            "reduced_polarization": [
              -0.4480436518027998,
              -9.779490773520584e-16,
              -0.00818665951117188
            ],
            "branch_aligned_reduced_polarization": [
              -0.4480436518027998,
              -9.779490773520584e-16,
              -0.00818665951117188
            ],
            "target_residual": 0.05259737172084332,
            "energy_eV": -95.67744816766603,
            "max_atomic_step_A": 0.020054862974358528,
            "max_log_strain_component": 0.0005113427319538383,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.4535262476772636,
            "cell_principal_stretches": [
              1.0100731668494876,
              0.9998256554196122,
              0.9900874176378262
            ],
            "cell_volume_ratio": 0.9998863782223447,
            "cell_rmsd_from_input_A": 0.051479963151334567
          },
          {
            "iteration": 3,
            "reduced_polarization": [
              -0.5023702844276348,
              -6.99134886628942e-16,
              0.00016462367540384432
            ],
            "branch_aligned_reduced_polarization": [
              -0.5023702844276348,
              -6.99134886628942e-16,
              0.00016462367540384432
            ],
            "target_residual": 0.0023759943649746557,
            "energy_eV": -93.58683695154714,
            "max_atomic_step_A": 0.0008153230311270669,
            "max_log_strain_component": 1.9179748383622228e-05,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.4535262476772636,
            "cell_principal_stretches": [
              1.0100535952385878,
              0.9998264047044251,
              0.9901063439204569
            ],
            "cell_volume_ratio": 0.9998868665521017,
            "cell_rmsd_from_input_A": 0.05138071605432283
          },
          {
            "iteration": 4,
            "reduced_polarization": [
              -0.5000125015874773,
              -4.449435146880234e-16,
              6.853943804177096e-07
            ],
            "branch_aligned_reduced_polarization": [
              -0.5000125015874773,
              -4.449435146880234e-16,
              6.853943804177096e-07
            ],
            "target_residual": 1.2520361612603633e-05,
            "energy_eV": -93.6798618459431
          }
        ],
        "iterations": 4
      },
      "parent": {
        "candidate_id": "bec_projection_03",
        "source": "MACEField_BEC_backprojection",
        "spacegroup": "Cc",
        "spacegroup_number": 9,
        "pointgroup": "m",
        "has_inversion": false,
        "is_polar_point_group": true,
        "nonpolar_parent_hypothesis": false,
        "symmetry_tolerance_A": null,
        "target_reduced_polarization": [
          -0.5,
          0.0,
          0.0
        ],
        "formal_class": [
          0.5,
          0.0,
          0.0
        ],
        "target_residual": 1.2520361612603633e-05,
        "parent_symmetrization_rmsd_A": 0.2762678335099178,
        "parent_cell_rmsd_A": 0.05138071605432283,
        "energy_eV": -93.6798618459431,
        "reduced_polarization": [
          -0.5000125015874773,
          -4.449435146880234e-16,
          6.853943804177096e-07
        ],
        "cartesian_polarization_e_A2": [
          -0.009719806898966428,
          2.75082090463908e-16,
          -9.676413620450398e-05
        ],
        "ranking_score": 0.7891380532467238
      },
      "branch_status": "awaiting_branch_sampling"
    },
    {
      "orbit_id": 4,
      "formal_class": [
        0.0,
        0.5,
        0.5
      ],
      "formal_classes_in_orbit": [
        [
          0.0,
          0.5,
          0.5
        ]
      ],
      "target_reduced_polarization": [
        0.0,
        0.5,
        -0.5
      ],
      "bec_backprojection": {
        "converged_to_target": false,
        "history": [
          {
            "iteration": 0,
            "reduced_polarization": [
              -3.705931563121357e-16,
              6.824923599798673e-16,
              -0.02103551149638763
            ],
            "branch_aligned_reduced_polarization": [
              -3.705931563121357e-16,
              6.661338147750939e-16,
              -0.021035511496387604
            ],
            "target_residual": 0.692392216339501,
            "energy_eV": -105.5260765852659,
            "max_atomic_step_A": 0.12,
            "max_log_strain_component": 0.0041521802424134245,
            "step_scale": 0.24626628346033294,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.4535262476772636,
            "cell_principal_stretches": [
              1.0047336356062384,
              0.9990898804171149,
              0.9964117710504742
            ],
            "cell_volume_ratio": 1.0002172747071965,
            "cell_rmsd_from_input_A": 0.02966757218729727
          },
          {
            "iteration": 1,
            "reduced_polarization": [
              1.2756803637991904e-15,
              0.12181200221172821,
              -0.13597751236874558
            ],
            "branch_aligned_reduced_polarization": [
              1.2756803637991904e-15,
              0.12181200221172822,
              -0.13597751236874556
            ],
            "target_residual": 0.5249176441808264,
            "energy_eV": -103.44292853990221,
            "max_atomic_step_A": 0.12000000000000001,
            "max_log_strain_component": 0.0036989078231824666,
            "step_scale": 0.2866926696247703,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.4535262476772636,
            "cell_principal_stretches": [
              1.0090243887684314,
              0.9981939491073526,
              0.9932777761499476
            ],
            "cell_volume_ratio": 1.000431401799516,
            "cell_rmsd_from_input_A": 0.056265767843498564
          },
          {
            "iteration": 2,
            "reduced_polarization": [
              -1.8692493398260171e-16,
              0.22191223786160663,
              -0.23103508971455047
            ],
            "branch_aligned_reduced_polarization": [
              -1.8692493398260171e-16,
              0.22191223786160663,
              -0.23103508971455045
            ],
            "target_residual": 0.3868784388099181,
            "energy_eV": -97.43835667042406,
            "max_atomic_step_A": 0.12,
            "max_log_strain_component": 0.004364815571415116,
            "step_scale": 0.2952972284786093,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.4535262476772636,
            "cell_principal_stretches": [
              1.0141268472491582,
              0.9971135062636651,
              0.9896067672461656
            ],
            "cell_volume_ratio": 1.0006899438980312,
            "cell_rmsd_from_input_A": 0.08779510226244187
          },
          {
            "iteration": 3,
            "reduced_polarization": [
              -2.2821959783700034e-15,
              0.2866542847751995,
              -0.2878259961291525
            ],
            "branch_aligned_reduced_polarization": [
              -2.2821959783700034e-15,
              0.2866542847751995,
              -0.2878259961291525
            ],
            "target_residual": 0.3008890196124945,
            "energy_eV": -86.41117041213968,
            "max_atomic_step_A": 0.12000000000000001,
            "max_log_strain_component": 0.005500297311436219,
            "step_scale": 0.2860049176924715,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.4535262476772636,
            "cell_principal_stretches": [
              1.0208074019320625,
              0.9954251666656435,
              0.9851961637046341
            ],
            "cell_volume_ratio": 1.0010946468012447,
            "cell_rmsd_from_input_A": 0.12811668784685976
          },
          {
            "iteration": 4,
            "reduced_polarization": [
              -5.374577298081035e-15,
              0.37620095404390613,
              -0.3321760784401683
            ],
            "branch_aligned_reduced_polarization": [
              -5.374577298081035e-15,
              0.37620095404390613,
              -0.3321760784401683
            ],
            "target_residual": 0.20854513283066473,
            "energy_eV": -66.37126475730992,
            "max_atomic_step_A": 0.08140662990633359,
            "max_log_strain_component": 0.02,
            "step_scale": 0.7134656028058672,
            "strain_jacobian_refreshed": true,
            "strain_jacobian_frobenius_norm": 2.11526655002898,
            "cell_principal_stretches": [
              0.9932141983343763,
              0.9885738429052897,
              0.9876402552732524
            ],
            "cell_volume_ratio": 0.9697299689893488,
            "cell_rmsd_from_input_A": 0.08928149978697694
          },
          {
            "iteration": 5,
            "reduced_polarization": [
              5.3602310710453974e-15,
              0.45568420488612227,
              -0.41923920827151895
            ],
            "branch_aligned_reduced_polarization": [
              5.3602310710453974e-15,
              0.45568420488612227,
              -0.41923920827151895
            ],
            "target_residual": 0.09212054698701198,
            "energy_eV": -50.82357198712603
          }
        ],
        "iterations": 5
      },
      "parent": {
        "candidate_id": "bec_projection_04",
        "source": "MACEField_BEC_backprojection",
        "spacegroup": "Cm",
        "spacegroup_number": 8,
        "pointgroup": "m",
        "has_inversion": false,
        "is_polar_point_group": true,
        "nonpolar_parent_hypothesis": false,
        "symmetry_tolerance_A": null,
        "target_reduced_polarization": [
          0.0,
          0.5,
          -0.5
        ],
        "formal_class": [
          0.0,
          0.5,
          0.5
        ],
        "target_residual": 0.09212054698701198,
        "parent_symmetrization_rmsd_A": 0.4600616266363293,
        "parent_cell_rmsd_A": 0.08928149978697694,
        "energy_eV": -50.82357198712603,
        "reduced_polarization": [
          5.3602310710453974e-15,
          0.45568420488612227,
          -0.41923920827151895
        ],
        "cartesian_polarization_e_A2": [
          6.977174921960177e-16,
          0.012311829586620249,
          -0.00867634098983655
        ],
        "ranking_score": 1.1666230955570975
      },
      "branch_status": "awaiting_branch_sampling"
    },
    {
      "orbit_id": 5,
      "formal_class": [
        0.5,
        0.0,
        0.5
      ],
      "formal_classes_in_orbit": [
        [
          0.5,
          0.0,
          0.5
        ]
      ],
      "target_reduced_polarization": [
        -0.5,
        0.0,
        -0.5
      ],
      "bec_backprojection": {
        "converged_to_target": true,
        "history": [
          {
            "iteration": 0,
            "reduced_polarization": [
              -3.705931563121357e-16,
              6.824923599798673e-16,
              -0.02103551149638763
            ],
            "branch_aligned_reduced_polarization": [
              -3.885780586188048e-16,
              6.824923599798673e-16,
              -0.021035511496387604
            ],
            "target_residual": 0.6923922163395012,
            "energy_eV": -105.5260765852659,
            "max_atomic_step_A": 0.12,
            "max_log_strain_component": 0.003890408790436182,
            "step_scale": 0.33085838653056976,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.4535262476772636,
            "cell_principal_stretches": [
              1.0039854095908474,
              1.000447977814293,
              0.9958750412637838
            ],
            "cell_volume_ratio": 1.0002919191392954,
            "cell_rmsd_from_input_A": 0.021082251008696713
          },
          {
            "iteration": 1,
            "reduced_polarization": [
              -0.17242963781606718,
              1.3502410449606118e-16,
              -0.188641214425126
            ],
            "branch_aligned_reduced_polarization": [
              -0.17242963781606718,
              1.3502410449606118e-16,
              -0.188641214425126
            ],
            "target_residual": 0.45193653927954675,
            "energy_eV": -103.59813014305024,
            "max_atomic_step_A": 0.12,
            "max_log_strain_component": 0.003438802977078219,
            "step_scale": 0.5768760668838336,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.4535262476772636,
            "cell_principal_stretches": [
              1.0075079633572142,
              1.0008193060526214,
              0.9922648951851177
            ],
            "cell_volume_ratio": 1.0005338560319643,
            "cell_rmsd_from_input_A": 0.03960325561980561
          },
          {
            "iteration": 2,
            "reduced_polarization": [
              -0.3956907829368335,
              -1.4956836515554243e-15,
              -0.3739161477301913
            ],
            "branch_aligned_reduced_polarization": [
              -0.3956907829368335,
              -1.4956836515554243e-15,
              -0.3739161477301913
            ],
            "target_residual": 0.163638475205331,
            "energy_eV": -97.19718796690186,
            "max_atomic_step_A": 0.06170686851473868,
            "max_log_strain_component": 0.000809466826583644,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.4535262476772636,
            "cell_principal_stretches": [
              1.0084003657507088,
              1.0011159564797536,
              0.9912844396486552
            ],
            "cell_volume_ratio": 1.0007271145374663,
            "cell_rmsd_from_input_A": 0.044655374578805924
          },
          {
            "iteration": 3,
            "reduced_polarization": [
              -0.5089879451372245,
              1.4248166958990405e-15,
              -0.4829392183783531
            ],
            "branch_aligned_reduced_polarization": [
              -0.5089879451372245,
              1.4248166958990405e-15,
              -0.4829392183783531
            ],
            "target_residual": 0.019283501428197167,
            "energy_eV": -92.57226535066319,
            "max_atomic_step_A": 0.011921877382239125,
            "max_log_strain_component": 0.00029477550116116345,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.4535262476772636,
            "cell_principal_stretches": [
              1.0083425014524365,
              1.0012240065609668,
              0.9913040601263655
            ],
            "cell_volume_ratio": 1.0007975008411496,
            "cell_rmsd_from_input_A": 0.0445766130107795
          },
          {
            "iteration": 4,
            "reduced_polarization": [
              -0.5001796499941431,
              -2.107989288659096e-15,
              -0.49897938169858874
            ],
            "branch_aligned_reduced_polarization": [
              -0.5001796499941431,
              -2.107989288659096e-15,
              -0.49897938169858874
            ],
            "target_residual": 0.0010363087559078228,
            "energy_eV": -92.43714736900904,
            "max_atomic_step_A": 0.0006340813580989117,
            "max_log_strain_component": 0.00010441052867512661,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": true,
            "strain_jacobian_frobenius_norm": 1.3194887273760925,
            "cell_principal_stretches": [
              1.008258010848889,
              1.0012402497175288,
              0.9912688790084829
            ],
            "cell_volume_ratio": 1.0006943616842057,
            "cell_rmsd_from_input_A": 0.044464697248986274
          },
          {
            "iteration": 5,
            "reduced_polarization": [
              -0.49999957020782204,
              1.6955141420677684e-15,
              -0.4999981903862613
            ],
            "branch_aligned_reduced_polarization": [
              -0.49999957020782204,
              1.6955141420677684e-15,
              -0.4999981903862613
            ],
            "target_residual": 1.8599524723741568e-06,
            "energy_eV": -92.4110567452915
          }
        ],
        "iterations": 5
      },
      "parent": {
        "candidate_id": "bec_projection_05",
        "source": "MACEField_BEC_backprojection",
        "spacegroup": "Cc",
        "spacegroup_number": 9,
        "pointgroup": "m",
        "has_inversion": false,
        "is_polar_point_group": true,
        "nonpolar_parent_hypothesis": false,
        "symmetry_tolerance_A": null,
        "target_reduced_polarization": [
          -0.5,
          0.0,
          -0.5
        ],
        "formal_class": [
          0.5,
          0.0,
          0.5
        ],
        "target_residual": 1.8599524723741568e-06,
        "parent_symmetrization_rmsd_A": 0.3282454978846117,
        "parent_cell_rmsd_A": 0.044464697248986274,
        "energy_eV": -92.4110567452915,
        "reduced_polarization": [
          -0.49999957020782204,
          1.6955141420677684e-15,
          -0.4999981903862613
        ],
        "cartesian_polarization_e_A2": [
          -0.00975461327280976,
          -5.374284647288189e-17,
          -0.010245935977065553
        ],
        "ranking_score": 0.839365392101803
      },
      "branch_status": "awaiting_branch_sampling"
    },
    {
      "orbit_id": 6,
      "formal_class": [
        0.5,
        0.5,
        0.0
      ],
      "formal_classes_in_orbit": [
        [
          0.5,
          0.5,
          0.0
        ]
      ],
      "target_reduced_polarization": [
        -0.5,
        0.5,
        0.0
      ],
      "bec_backprojection": {
        "converged_to_target": false,
        "history": [
          {
            "iteration": 0,
            "reduced_polarization": [
              -3.705931563121357e-16,
              6.824923599798673e-16,
              -0.02103551149638763
            ],
            "branch_aligned_reduced_polarization": [
              -3.885780586188048e-16,
              6.661338147750939e-16,
              -0.02103551149638763
            ],
            "target_residual": 0.7074196016113165,
            "energy_eV": -105.5260765852659,
            "max_atomic_step_A": 0.12,
            "max_log_strain_component": 0.004039959555155727,
            "step_scale": 0.23961046170676997,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.4535262476772636,
            "cell_principal_stretches": [
              1.0049221560434582,
              1.0000215145305857,
              0.9950713064127364
            ],
            "cell_volume_ratio": 0.9999907165252633,
            "cell_rmsd_from_input_A": 0.031912604949580405
          },
          {
            "iteration": 1,
            "reduced_polarization": [
              -0.11979414780145849,
              0.1213639671423331,
              -0.015369211119413266
            ],
            "branch_aligned_reduced_polarization": [
              -0.11979414780145847,
              0.1213639671423331,
              -0.015369211119413266
            ],
            "target_residual": 0.536803453858714,
            "energy_eV": -103.02431417521048,
            "max_atomic_step_A": 0.12000000000000001,
            "max_log_strain_component": 0.003503074470454574,
            "step_scale": 0.30389657559690136,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.4535262476772636,
            "cell_principal_stretches": [
              1.0092533880832935,
              1.0000122140561367,
              0.9908140841308486
            ],
            "cell_volume_ratio": 0.9999946852117457,
            "cell_rmsd_from_input_A": 0.059684536872424365
          },
          {
            "iteration": 2,
            "reduced_polarization": [
              -0.24967953050656294,
              0.23663248867573716,
              -0.0096326756612749
            ],
            "branch_aligned_reduced_polarization": [
              -0.24967953050656294,
              0.23663248867573716,
              -0.0096326756612749
            ],
            "target_residual": 0.36347705829796984,
            "energy_eV": -95.02356293177311,
            "max_atomic_step_A": 0.12,
            "max_log_strain_component": 0.003971350127374684,
            "step_scale": 0.4734504834861838,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.4535262476772636,
            "cell_principal_stretches": [
              1.0134005182666148,
              0.9998835610660468,
              0.9869326244938726
            ],
            "cell_volume_ratio": 1.0000415758211554,
            "cell_rmsd_from_input_A": 0.0877391022034945
          },
          {
            "iteration": 3,
            "reduced_polarization": [
              -0.3968560889902766,
              0.3692716660680815,
              -0.0032230244660781493
            ],
            "branch_aligned_reduced_polarization": [
              -0.3968560889902766,
              0.3692716660680815,
              -0.0032230244660781493
            ],
            "target_residual": 0.1665501472761459,
            "energy_eV": -76.68643134658433,
            "max_atomic_step_A": 0.10465401805335334,
            "max_log_strain_component": 0.0023870502165926136,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.4535262476772636,
            "cell_principal_stretches": [
              1.0158656515991944,
              0.9996179340685835,
              0.9848806328964329
            ],
            "cell_volume_ratio": 1.0001241464729091,
            "cell_rmsd_from_input_A": 0.10407304991004529
          },
          {
            "iteration": 4,
            "reduced_polarization": [
              -0.4739427477867419,
              0.535970789482207,
              0.014127385655833994
            ],
            "branch_aligned_reduced_polarization": [
              -0.4739427477867419,
              0.535970789482207,
              0.014127385655833994
            ],
            "target_residual": 0.04660966760605853,
            "energy_eV": -47.2768778842483,
            "max_atomic_step_A": 0.02458483636765544,
            "max_log_strain_component": 0.00194953050288773,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": true,
            "strain_jacobian_frobenius_norm": 2.085418507426003,
            "cell_principal_stretches": [
              1.0161121548986534,
              1.0014783651763486,
              0.9839684192869693
            ],
            "cell_volume_ratio": 1.0013003733017019,
            "cell_rmsd_from_input_A": 0.10816825196949378
          },
          {
            "iteration": 5,
            "reduced_polarization": [
              -0.4959217674316977,
              0.4983489048080623,
              0.003270353770513641
            ],
            "branch_aligned_reduced_polarization": [
              -0.4959217674316977,
              0.4983489048080623,
              0.003270353770513641
            ],
            "target_residual": 0.005482089929790841,
            "energy_eV": -54.800833687354306
          }
        ],
        "iterations": 5
      },
      "parent": {
        "candidate_id": "bec_projection_06",
        "source": "MACEField_BEC_backprojection",
        "spacegroup": "P1",
        "spacegroup_number": 1,
        "pointgroup": "1",
        "has_inversion": false,
        "is_polar_point_group": true,
        "nonpolar_parent_hypothesis": false,
        "symmetry_tolerance_A": null,
        "target_reduced_polarization": [
          -0.5,
          0.5,
          0.0
        ],
        "formal_class": [
          0.5,
          0.5,
          0.0
        ],
        "target_residual": 0.005482089929790841,
        "parent_symmetrization_rmsd_A": 0.44217400214749764,
        "parent_cell_rmsd_A": 0.10816825196949378,
        "energy_eV": -54.800833687354306,
        "reduced_polarization": [
          -0.4959217674316977,
          0.4983489048080623,
          0.003270353770513641
        ],
        "cartesian_polarization_e_A2": [
          -0.009591168551382536,
          0.013213593772560817,
          -0.00019089771050772295
        ],
        "ranking_score": 0.9801802449994528
      },
      "branch_status": "awaiting_branch_sampling"
    },
    {
      "orbit_id": 7,
      "formal_class": [
        0.5,
        0.5,
        0.5
      ],
      "formal_classes_in_orbit": [
        [
          0.5,
          0.5,
          0.5
        ]
      ],
      "target_reduced_polarization": [
        -0.5,
        0.5,
        -0.5
      ],
      "bec_backprojection": {
        "converged_to_target": false,
        "history": [
          {
            "iteration": 0,
            "reduced_polarization": [
              -3.705931563121357e-16,
              6.824923599798673e-16,
              -0.02103551149638763
            ],
            "branch_aligned_reduced_polarization": [
              -3.885780586188048e-16,
              6.661338147750939e-16,
              -0.021035511496387604
            ],
            "target_residual": 0.8540532660481581,
            "energy_eV": -105.5260765852659,
            "max_atomic_step_A": 0.12,
            "max_log_strain_component": 0.0035635525249875675,
            "step_scale": 0.21135470644530835,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.4535262476772636,
            "cell_principal_stretches": [
              1.0047032776396634,
              0.999582875113292,
              0.9959197598356676
            ],
            "cell_volume_ratio": 1.0001864702066938,
            "cell_rmsd_from_input_A": 0.028491922911485786
          },
          {
            "iteration": 1,
            "reduced_polarization": [
              -0.10842139035371896,
              0.10497331723282977,
              -0.12243615837124922
            ],
            "branch_aligned_reduced_polarization": [
              -0.10842139035371895,
              0.10497331723282977,
              -0.12243615837124922
            ],
            "target_residual": 0.6722606206940948,
            "energy_eV": -103.43194238434887,
            "max_atomic_step_A": 0.11999999999999998,
            "max_log_strain_component": 0.003721032148865922,
            "step_scale": 0.28421710636280356,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.4535262476772636,
            "cell_principal_stretches": [
              1.0094386696155886,
              0.9990668105149024,
              0.9919534263907585
            ],
            "cell_volume_ratio": 1.0003817293568205,
            "cell_rmsd_from_input_A": 0.057374676469426795
          },
          {
            "iteration": 2,
            "reduced_polarization": [
              -0.23240120770506753,
              0.21497368322851207,
              -0.22453345921112366
            ],
            "branch_aligned_reduced_polarization": [
              -0.23240120770506756,
              0.21497368322851207,
              -0.22453345921112366
            ],
            "target_residual": 0.47825822521334294,
            "energy_eV": -96.32144822855739,
            "max_atomic_step_A": 0.12,
            "max_log_strain_component": 0.0040497831043695654,
            "step_scale": 0.35276992608007957,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.4535262476772636,
            "cell_principal_stretches": [
              1.014056551004352,
              0.9981032834655981,
              0.9886312720516868
            ],
            "cell_volume_ratio": 1.0006265064839288,
            "cell_rmsd_from_input_A": 0.08605552306119893
          },
          {
            "iteration": 3,
            "reduced_polarization": [
              -0.3465030916793713,
              0.3024881322928757,
              -0.2941921322762222
            ],
            "branch_aligned_reduced_polarization": [
              -0.3465030916793713,
              0.3024881322928757,
              -0.2941921322762222
            ],
            "target_residual": 0.3239276418679889,
            "energy_eV": -83.67545844665261,
            "max_atomic_step_A": 0.12,
            "max_log_strain_component": 0.005527579233438949,
            "step_scale": 0.36483558862303117,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.4535262476772636,
            "cell_principal_stretches": [
              1.020306555934696,
              0.9961424850481684,
              0.984920108731426
            ],
            "cell_volume_ratio": 1.0010439483724156,
            "cell_rmsd_from_input_A": 0.12432813447344847
          },
          {
            "iteration": 4,
            "reduced_polarization": [
              -0.4070384113749263,
              0.40051142621818564,
              -0.35291586233433203
            ],
            "branch_aligned_reduced_polarization": [
              -0.4070384113749263,
              0.40051142621818564,
              -0.35291586233433203
            ],
            "target_residual": 0.20043347231859782,
            "energy_eV": -65.81790581608901,
            "max_atomic_step_A": 0.10462620151189227,
            "max_log_strain_component": 0.015873383829541943,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": true,
            "strain_jacobian_frobenius_norm": 2.1155250171440705,
            "cell_principal_stretches": [
              0.9938217341722588,
              0.9906019990943402,
              0.988668458268517
            ],
            "cell_volume_ratio": 0.973326100052222,
            "cell_rmsd_from_input_A": 0.07740011316537934
          },
          {
            "iteration": 5,
            "reduced_polarization": [
              -0.48810343775094595,
              0.5038891398734835,
              -0.45533417878557586
            ],
            "branch_aligned_reduced_polarization": [
              -0.48810343775094595,
              0.5038891398734835,
              -0.45533417878557586
            ],
            "target_residual": 0.04638630387366554,
            "energy_eV": -51.773254542107054
          }
        ],
        "iterations": 5
      },
      "parent": {
        "candidate_id": "bec_projection_07",
        "source": "MACEField_BEC_backprojection",
        "spacegroup": "P1",
        "spacegroup_number": 1,
        "pointgroup": "1",
        "has_inversion": false,
        "is_polar_point_group": true,
        "nonpolar_parent_hypothesis": false,
        "symmetry_tolerance_A": null,
        "target_reduced_polarization": [
          -0.5,
          0.5,
          -0.5
        ],
        "formal_class": [
          0.5,
          0.5,
          0.5
        ],
        "target_residual": 0.04638630387366554,
        "parent_symmetrization_rmsd_A": 0.5139009403161151,
        "parent_cell_rmsd_A": 0.07740011316537934,
        "energy_eV": -51.773254542107054,
        "reduced_polarization": [
          -0.48810343775094595,
          0.5038891398734835,
          -0.45533417878557586
        ],
        "cartesian_polarization_e_A2": [
          -0.009697049223304634,
          0.013627801693530676,
          -0.009419264763396617
        ],
        "ranking_score": 1.126023576354791
      },
      "branch_status": "awaiting_branch_sampling"
    }
  ],
  "sampled_polarization_branches": [
    {
      "orbit_id": 0,
      "candidate_id": "inversion_parent_endpoint_00",
      "formal_class": [
        0.0,
        0.0,
        0.0
      ],
      "construction": "MACEField-BEC-parent plus variable-cell P-N-P path and symmetric log-strain continuation beyond both polar endpoints",
      "geometry_diagnostics": {
        "collision_aware": false,
        "permutations_tested": 1,
        "selected_order": [
          0,
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23
        ],
        "endpoint_rmsd_A": 0.2276659842810499,
        "minimum_distance_A_by_image": [
          1.395214657970597,
          1.3941946239187255,
          1.3933099903606136,
          1.3925610153384524,
          1.3919479178364331,
          1.391470877461994,
          1.3911300341835315,
          1.3909254881254591,
          1.3908572994213213
        ],
        "minimum_distance_A": 1.3908572994213213,
        "minimum_distance_floor_A": 0.0,
        "geometry_valid": true,
        "parameters": [
          0.0,
          0.125,
          0.25,
          0.375,
          0.5,
          0.625,
          0.75,
          0.875,
          1.0
        ],
        "cell_mode": "variable_cell",
        "cell_volume_A3_by_image": [
          309.13981528469964,
          309.13981528469964,
          309.13981528469964,
          309.13981528469964,
          309.13981528469964,
          309.13981528469964,
          309.13981528469964,
          309.13981528469964,
          309.13981528469964
        ],
        "cell_deformation_log_strain_norm": 0.0
      },
      "parent_reduced_polarization": [
        -5.670488350619001e-16,
        3.3828617595036794e-18,
        -3.649810639740578e-16
      ],
      "incoming": {
        "reached": true,
        "construction": "variable_cell_linear_interpolation",
        "continuation_fractions": [
          0.0,
          0.125,
          0.25,
          0.375,
          0.5,
          0.625,
          0.75,
          0.875,
          1.0
        ],
        "energies_eV": [
          -105.52607658526588,
          -105.51553804304874,
          -105.49209156714242,
          -105.460065102832,
          -105.42423685709451,
          -105.38923026650423,
          -105.35943092901513,
          -105.33900804031686,
          -105.33170528484686
        ],
        "cartesian_polarizations_e_A2": [
          [
            7.852413705108184e-18,
            1.0773989338151478e-17,
            -0.00042690573369861276
          ],
          [
            2.7959641154516307e-19,
            -1.4702006284352538e-17,
            -0.0003649308981785024
          ],
          [
            -4.136362066694344e-18,
            -6.284827113921696e-19,
            -0.0003069231015604067
          ],
          [
            -1.1801200829167049e-18,
            -4.4218247908663365e-18,
            -0.0002514219980375862
          ],
          [
            -1.984623735629886e-18,
            -2.558822467810976e-18,
            -0.0001977118727135083
          ],
          [
            -1.1539455067660747e-17,
            1.4993801828927473e-17,
            -0.0001462403696562105
          ],
          [
            3.39817489944787e-18,
            -7.586684158948333e-18,
            -9.693653748492645e-05
          ],
          [
            -7.336509197849906e-18,
            -1.0100615004517012e-17,
            -4.850211249608798e-05
          ],
          [
            -1.1015916127893421e-17,
            8.978324448459566e-20,
            -7.407117669979142e-18
          ]
        ],
        "raw_reduced_polarization": [
          [
            4.04206240516937e-16,
            4.0594341114044154e-16,
            -0.021035511496388073
          ],
          [
            1.4392340828805027e-17,
            -5.539436131187274e-16,
            -0.017981740459453704
          ],
          [
            -2.1292094675395787e-16,
            -2.3680032316525754e-17,
            -0.015123442769075178
          ],
          [
            -6.074716895825159e-17,
            -1.6660594165555623e-16,
            -0.012388660804209972
          ],
          [
            -1.0215932694653965e-16,
            -9.641156014585486e-17,
            -0.009742128163529358
          ],
          [
            -5.939982183413256e-16,
            5.649379138371144e-16,
            -0.007205902226909476
          ],
          [
            1.7492245726066472e-16,
            -2.858518186780609e-16,
            -0.0047764869096927984
          ],
          [
            -3.7764984280587955e-16,
            -3.8057194794416393e-16,
            -0.002389911084517911
          ],
          [
            -5.670488350619001e-16,
            3.3828617595036794e-18,
            -3.649810639740578e-16
          ]
        ],
        "unwrapped_reduced_polarization": [
          [
            4.04206240516937e-16,
            4.0594341114044154e-16,
            -0.021035511496388073
          ],
          [
            1.439234082880502e-17,
            -5.539436131187274e-16,
            -0.017981740459453704
          ],
          [
            -2.1292094675395787e-16,
            -2.368003231652576e-17,
            -0.015123442769075178
          ],
          [
            -6.07471689582516e-17,
            -1.6660594165555623e-16,
            -0.012388660804209972
          ],
          [
            -1.0215932694653965e-16,
            -9.641156014585486e-17,
            -0.009742128163529358
          ],
          [
            -5.939982183413256e-16,
            5.649379138371144e-16,
            -0.007205902226909476
          ],
          [
            1.7492245726066477e-16,
            -2.858518186780609e-16,
            -0.0047764869096927984
          ],
          [
            -3.776498428058796e-16,
            -3.8057194794416393e-16,
            -0.002389911084517911
          ],
          [
            -5.670488350619001e-16,
            3.382861759503659e-18,
            -3.651592916931179e-16
          ]
        ],
        "berry_integer_shifts": [
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ]
        ],
        "folded_reduced_polarization": [
          [
            4.440892098500626e-16,
            4.440892098500626e-16,
            -0.02103551149638805
          ],
          [
            0.0,
            -5.551115123125783e-16,
            -0.01798174045945372
          ],
          [
            -2.220446049250313e-16,
            0.0,
            -0.01512344276907518
          ],
          [
            -5.551115123125783e-17,
            -1.6653345369377348e-16,
            -0.012388660804209972
          ],
          [
            -1.1102230246251565e-16,
            -1.1102230246251565e-16,
            -0.009742128163529373
          ],
          [
            -6.106226635438361e-16,
            5.551115123125783e-16,
            -0.0072059022269094775
          ],
          [
            2.220446049250313e-16,
            -2.7755575615628914e-16,
            -0.00477648690969279
          ],
          [
            -3.885780586188048e-16,
            -3.885780586188048e-16,
            -0.002389911084517915
          ],
          [
            -5.551115123125783e-16,
            0.0,
            -3.885780586188048e-16
          ]
        ]
      },
      "reflected": {
        "reached": true,
        "construction": "reflect_displacements_about_reconstructed_parent",
        "energies_eV": [
          -105.33170528484686,
          -105.33900804031687,
          -105.35943092901513,
          -105.38923026650426,
          -105.42423685709453,
          -105.46006510283203,
          -105.49209156714244,
          -105.51553804304875,
          -105.52607658526586
        ],
        "cartesian_polarizations_e_A2": [
          [
            -1.1015916127893421e-17,
            8.978324448459566e-20,
            -7.407117669979142e-18
          ],
          [
            -5.015549335067259e-18,
            -2.7945034845830397e-18,
            4.850211249610786e-05
          ],
          [
            -8.758031481096358e-18,
            -1.986454284221679e-18,
            9.693653748489898e-05
          ],
          [
            -5.869185485532552e-18,
            1.616098400722722e-18,
            0.0001462403696562126
          ],
          [
            -1.8204299527641533e-18,
            1.6250767251711814e-17,
            0.00019771187271350947
          ],
          [
            -1.9851215136107055e-18,
            -1.3759282217264285e-17,
            0.0002514219980375633
          ],
          [
            -1.517406654489424e-17,
            1.3714390595021987e-17,
            0.00030692310156041244
          ],
          [
            -4.292722396119017e-19,
            -1.6183429818348368e-17,
            0.0003649308981784945
          ],
          [
            5.6313702595969615e-18,
            -2.3231414510389126e-17,
            0.00042690573369856804
          ]
        ],
        "raw_reduced_polarization": [
          [
            -5.670488350619001e-16,
            3.3828617595036794e-18,
            -3.649810639740578e-16
          ],
          [
            -2.5817747472168233e-16,
            -1.0529157226455201e-16,
            0.0023899110845188912
          ],
          [
            -4.508232897866872e-16,
            -7.48458164290189e-17,
            0.004776486909691445
          ],
          [
            -3.0211874833599356e-16,
            6.089151167106623e-17,
            0.00720590222690958
          ],
          [
            -9.370738411968146e-17,
            6.12297978470166e-16,
            0.009742128163529415
          ],
          [
            -1.021849502738114e-16,
            -5.184235646439389e-16,
            0.012388660804208843
          ],
          [
            -7.810913461520208e-16,
            5.16732133764187e-16,
            0.01512344276907546
          ],
          [
            -2.2096965932772645e-17,
            -6.097608321505382e-16,
            0.01798174045945331
          ],
          [
            2.8987711130271067e-16,
            -8.75315480271577e-16,
            0.02103551149638587
          ]
        ],
        "unwrapped_reduced_polarization": [
          [
            -5.670488350619001e-16,
            3.3828617595036794e-18,
            -3.649810639740578e-16
          ],
          [
            -2.5817747472168233e-16,
            -1.0529157226455201e-16,
            0.0023899110845188912
          ],
          [
            -4.508232897866872e-16,
            -7.48458164290189e-17,
            0.004776486909691445
          ],
          [
            -3.0211874833599356e-16,
            6.089151167106623e-17,
            0.00720590222690958
          ],
          [
            -9.370738411968145e-17,
            6.12297978470166e-16,
            0.009742128163529415
          ],
          [
            -1.021849502738114e-16,
            -5.184235646439389e-16,
            0.012388660804208843
          ],
          [
            -7.810913461520208e-16,
            5.16732133764187e-16,
            0.01512344276907546
          ],
          [
            -2.209696593277266e-17,
            -6.097608321505382e-16,
            0.01798174045945331
          ],
          [
            2.8987711130271067e-16,
            -8.75315480271577e-16,
            0.02103551149638587
          ]
        ],
        "gauge_integer_shift": [
          0,
          0,
          0
        ],
        "expected_opposite_endpoint_reduced_polarization": [
          -1.538303910640737e-15,
          -3.991776876214341e-16,
          0.021035511496387344
        ],
        "actual_opposite_endpoint_branch_residual": 2.396486469368196e-15
      },
      "pnp_branch": {
        "construction": "incoming_path_concatenated_with_parent_reflection",
        "reduced_polarization": [
          [
            4.04206240516937e-16,
            4.0594341114044154e-16,
            -0.021035511496388073
          ],
          [
            1.4392340828805027e-17,
            -5.539436131187274e-16,
            -0.017981740459453704
          ],
          [
            -2.1292094675395787e-16,
            -2.3680032316525754e-17,
            -0.015123442769075178
          ],
          [
            -6.074716895825159e-17,
            -1.6660594165555623e-16,
            -0.012388660804209972
          ],
          [
            -1.0215932694653965e-16,
            -9.641156014585486e-17,
            -0.009742128163529358
          ],
          [
            -5.939982183413256e-16,
            5.649379138371144e-16,
            -0.007205902226909476
          ],
          [
            1.7492245726066472e-16,
            -2.858518186780609e-16,
            -0.0047764869096927984
          ],
          [
            -3.7764984280587955e-16,
            -3.8057194794416393e-16,
            -0.002389911084517911
          ],
          [
            -5.670488350619001e-16,
            3.3828617595036794e-18,
            -3.649810639740578e-16
          ],
          [
            -2.5817747472168233e-16,
            -1.0529157226455201e-16,
            0.0023899110845188912
          ],
          [
            -4.508232897866872e-16,
            -7.48458164290189e-17,
            0.004776486909691445
          ],
          [
            -3.0211874833599356e-16,
            6.089151167106623e-17,
            0.00720590222690958
          ],
          [
            -9.370738411968146e-17,
            6.12297978470166e-16,
            0.009742128163529415
          ],
          [
            -1.021849502738114e-16,
            -5.184235646439389e-16,
            0.012388660804208843
          ],
          [
            -7.810913461520208e-16,
            5.16732133764187e-16,
            0.01512344276907546
          ],
          [
            -2.2096965932772645e-17,
            -6.097608321505382e-16,
            0.01798174045945331
          ],
          [
            2.8987711130271067e-16,
            -8.75315480271577e-16,
            0.02103551149638587
          ]
        ],
        "unwrapped_reduced_polarization": [
          [
            4.04206240516937e-16,
            4.0594341114044154e-16,
            -0.021035511496388073
          ],
          [
            1.439234082880502e-17,
            -5.539436131187274e-16,
            -0.017981740459453704
          ],
          [
            -2.1292094675395787e-16,
            -2.368003231652576e-17,
            -0.015123442769075178
          ],
          [
            -6.07471689582516e-17,
            -1.6660594165555623e-16,
            -0.012388660804209972
          ],
          [
            -1.0215932694653965e-16,
            -9.641156014585486e-17,
            -0.009742128163529358
          ],
          [
            -5.939982183413256e-16,
            5.649379138371144e-16,
            -0.007205902226909476
          ],
          [
            1.7492245726066477e-16,
            -2.858518186780609e-16,
            -0.0047764869096927984
          ],
          [
            -3.776498428058796e-16,
            -3.8057194794416393e-16,
            -0.002389911084517911
          ],
          [
            -5.670488350619001e-16,
            3.382861759503659e-18,
            -3.651592916931179e-16
          ],
          [
            -2.5817747472168233e-16,
            -1.0529157226455201e-16,
            0.0023899110845188912
          ],
          [
            -4.508232897866872e-16,
            -7.48458164290189e-17,
            0.004776486909691445
          ],
          [
            -3.0211874833599356e-16,
            6.089151167106623e-17,
            0.00720590222690958
          ],
          [
            -9.370738411968145e-17,
            6.12297978470166e-16,
            0.009742128163529415
          ],
          [
            -1.021849502738114e-16,
            -5.184235646439389e-16,
            0.012388660804208843
          ],
          [
            -7.810913461520208e-16,
            5.16732133764187e-16,
            0.01512344276907546
          ],
          [
            -2.209696593277266e-17,
            -6.097608321505382e-16,
            0.01798174045945331
          ],
          [
            2.8987711130271067e-16,
            -8.75315480271577e-16,
            0.02103551149638587
          ]
        ],
        "berry_integer_shifts": [
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ]
        ],
        "folded_reduced_polarization": [
          [
            4.440892098500626e-16,
            4.440892098500626e-16,
            -0.02103551149638805
          ],
          [
            0.0,
            -5.551115123125783e-16,
            -0.01798174045945372
          ],
          [
            -2.220446049250313e-16,
            0.0,
            -0.01512344276907518
          ],
          [
            -5.551115123125783e-17,
            -1.6653345369377348e-16,
            -0.012388660804209972
          ],
          [
            -1.1102230246251565e-16,
            -1.1102230246251565e-16,
            -0.009742128163529373
          ],
          [
            -6.106226635438361e-16,
            5.551115123125783e-16,
            -0.0072059022269094775
          ],
          [
            2.220446049250313e-16,
            -2.7755575615628914e-16,
            -0.00477648690969279
          ],
          [
            -3.885780586188048e-16,
            -3.885780586188048e-16,
            -0.002389911084517915
          ],
          [
            -5.551115123125783e-16,
            0.0,
            -3.885780586188048e-16
          ],
          [
            -2.7755575615628914e-16,
            -1.1102230246251565e-16,
            0.002389911084518914
          ],
          [
            -4.440892098500626e-16,
            -5.551115123125783e-17,
            0.0047764869096914575
          ],
          [
            -2.7755575615628914e-16,
            1.1102230246251565e-16,
            0.007205902226909533
          ],
          [
            -1.1102230246251565e-16,
            6.661338147750939e-16,
            0.009742128163529373
          ],
          [
            -1.1102230246251565e-16,
            -4.996003610813204e-16,
            0.012388660804208862
          ],
          [
            -7.771561172376096e-16,
            5.551115123125783e-16,
            0.015123442769075512
          ],
          [
            0.0,
            -6.106226635438361e-16,
            0.017981740459453333
          ],
          [
            3.3306690738754696e-16,
            -8.881784197001252e-16,
            0.021035511496385828
          ]
        ]
      },
      "incoming_structure_ids": [
        "incoming_00_000",
        "incoming_00_001",
        "incoming_00_002",
        "incoming_00_003",
        "incoming_00_004",
        "incoming_00_005",
        "incoming_00_006",
        "incoming_00_007",
        "incoming_00_008"
      ],
      "reflected_structure_ids": [
        "reflected_00_001",
        "reflected_00_002",
        "reflected_00_003",
        "reflected_00_004",
        "reflected_00_005",
        "reflected_00_006",
        "reflected_00_007",
        "reflected_00_008"
      ],
      "positive_extension_structure_ids": [
        "extension_plus_00_000",
        "extension_plus_00_001",
        "extension_plus_00_002",
        "extension_plus_00_003"
      ],
      "negative_extension_structure_ids": [
        "extension_minus_00_000",
        "extension_minus_00_001",
        "extension_minus_00_002",
        "extension_minus_00_003"
      ],
      "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": [
          1.35,
          1.2625,
          1.175,
          1.0875
        ],
        "negative_path_coordinates": [
          -1.0875,
          -1.175,
          -1.2625,
          -1.35
        ]
      },
      "branch_coordinates": [
        1.35,
        1.2625,
        1.175,
        1.0875,
        1.0,
        0.875,
        0.75,
        0.625,
        0.5,
        0.375,
        0.25,
        0.125,
        0.0,
        -0.125,
        -0.25,
        -0.375,
        -0.5,
        -0.625,
        -0.75,
        -0.875,
        -1.0,
        -1.0875,
        -1.175,
        -1.2625,
        -1.35
      ],
      "parent": {
        "candidate_id": "inversion_parent_endpoint_00",
        "source": "same_species_inversion_center_projection_from_endpoint",
        "spacegroup": "Cmcm",
        "spacegroup_number": 63,
        "pointgroup": "mmm",
        "has_inversion": true,
        "is_polar_point_group": false,
        "nonpolar_parent_hypothesis": true,
        "symmetry_tolerance_A": null,
        "target_reduced_polarization": [
          0.0,
          0.0,
          0.0
        ],
        "formal_class": [
          0.0,
          0.0,
          0.0
        ],
        "target_residual": 1.4341328022158168e-15,
        "parent_symmetrization_rmsd_A": 0.2276659842810499,
        "parent_cell_rmsd_A": 0.0,
        "energy_eV": -105.33170528484685,
        "reduced_polarization": [
          -1.1535915526865222e-16,
          3.890291023429232e-17,
          -1.4289561656196445e-15
        ],
        "cartesian_polarization_e_A2": [
          -2.2410535044753e-18,
          1.03250731157285e-18,
          -2.89999879685244e-17
        ],
        "ranking_score": 0.22766598428105275
      }
    }
  ],
  "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": [
      0.85,
      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": 127,
      "full_response": 35,
      "energy_polarization": 92
    },
    "model_evaluations_for_recovery_and_path_properties": {
      "total": 152,
      "full_response": 60,
      "energy_polarization": 92
    },
    "elapsed_seconds": 1052.4364131370094
  }
}
