{
  "schema": "ferrofinder.endpoint_parent_recovery.v4_variable_cell",
  "status": "complete",
  "input_atom_count": 44,
  "input_formula": "H6Bi2Cl16F8K12",
  "input_spacegroup": "P6_3mc",
  "input_pointgroup": "6mm",
  "input_is_polar_point_group": true,
  "input_energy_eV": -163.43431370062189,
  "input_cartesian_polarization_e_A2": [
    1.5618885681422205e-14,
    -7.414008808661506e-15,
    -3.99185245120459e-05
  ],
  "input_reduced_polarization": [
    1.3420032047938919e-12,
    -1.0132672986138792e-12,
    -0.0029526072043188386
  ],
  "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": [
        0.5,
        0.0,
        0.0
      ],
      "target_reduced_polarization": [
        0.5,
        0.0,
        0.0
      ]
    },
    {
      "orbit_id": 3,
      "representative_formal_class": [
        0.0,
        0.5,
        0.0
      ],
      "target_reduced_polarization": [
        0.0,
        -0.5,
        0.0
      ]
    },
    {
      "orbit_id": 4,
      "representative_formal_class": [
        0.5,
        0.0,
        0.5
      ],
      "target_reduced_polarization": [
        0.5,
        0.0,
        -0.5
      ]
    },
    {
      "orbit_id": 5,
      "representative_formal_class": [
        0.0,
        0.5,
        0.5
      ],
      "target_reduced_polarization": [
        0.0,
        -0.5,
        -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": "P6_3/mmc",
      "spacegroup_number": 194,
      "pointgroup": "6/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": 2.351588498104322e-15,
      "parent_symmetrization_rmsd_A": 0.05966830967631687,
      "parent_cell_rmsd_A": 0.0,
      "energy_eV": -163.46138792554643,
      "reduced_polarization": [
        -6.730439816806778e-16,
        -2.2527340104778465e-15,
        4.6580480636844096e-17
      ],
      "cartesian_polarization_e_A2": [
        3.830067464742115e-18,
        -1.648310354049883e-17,
        6.297566623033781e-19
      ],
      "ranking_score": 0.05966830967632158
    },
    {
      "candidate_id": "symmetry_projection_00",
      "source": "spglib_refine_cell_from_polar_endpoint",
      "spacegroup": "P6_3/mmc",
      "spacegroup_number": 194,
      "pointgroup": "6/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": 1.5580554165453158e-15,
      "parent_symmetrization_rmsd_A": 0.06462167662913412,
      "parent_cell_rmsd_A": 4.050096408878745e-07,
      "energy_eV": -163.43944423161727,
      "reduced_polarization": [
        -9.823897709566611e-16,
        -1.1722270909969173e-15,
        2.9720475446873493e-16
      ],
      "cartesian_polarization_e_A2": [
        -3.3480846943828264e-18,
        -8.577106518205632e-18,
        4.018135155792868e-18
      ],
      "ranking_score": 0.06462177788154747
    },
    {
      "candidate_id": "bec_projection_00",
      "source": "MACEField_BEC_backprojection",
      "spacegroup": "P6_3mc",
      "spacegroup_number": 186,
      "pointgroup": "6mm",
      "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": 1.5345999268386203e-07,
      "parent_symmetrization_rmsd_A": 0.0011647036943228915,
      "parent_cell_rmsd_A": 0.00044204540316955673,
      "energy_eV": -163.43400398508842,
      "reduced_polarization": [
        3.73555677034376e-15,
        2.2744471207027664e-15,
        1.5345999268386197e-07
      ],
      "cartesian_polarization_e_A2": [
        2.195350169919935e-17,
        1.6642487781747545e-17,
        2.0749273356403207e-09
      ],
      "ranking_score": 0.5012755219651006
    },
    {
      "candidate_id": "inversion_parent_bec_00_00",
      "source": "same_species_inversion_center_projection_after_BEC",
      "spacegroup": "P6_3/mmc",
      "spacegroup_number": 194,
      "pointgroup": "6/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": 4.651253896503283e-15,
      "parent_symmetrization_rmsd_A": 0.05966836789696966,
      "parent_cell_rmsd_A": 0.00044204540316955673,
      "energy_eV": -163.46112847882557,
      "reduced_polarization": [
        -3.966895086248485e-15,
        2.389148183614943e-15,
        4.357489428145655e-16
      ],
      "cartesian_polarization_e_A2": [
        -4.360961403360398e-17,
        1.7481658221932322e-17,
        5.891746618188892e-18
      ],
      "ranking_score": 0.05977887924777135
    },
    {
      "candidate_id": "symmetry_parent_00_00",
      "source": "spglib_refine_cell_after_MACEField_BEC_backprojection",
      "spacegroup": "P6_3/mmc",
      "spacegroup_number": 194,
      "pointgroup": "6/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": 1.796857734419498e-15,
      "parent_symmetrization_rmsd_A": 0.06443707341054371,
      "parent_cell_rmsd_A": 0.0004421144524362414,
      "energy_eV": -163.44000740475312,
      "reduced_polarization": [
        5.797678170241106e-16,
        -1.641819514601378e-15,
        -4.4384195110462933e-16
      ],
      "cartesian_polarization_e_A2": [
        1.1834422342210048e-17,
        -1.2013372232119321e-17,
        -6.001171689931649e-18
      ],
      "ranking_score": 0.06454760202365636
    },
    {
      "candidate_id": "bec_projection_01",
      "source": "MACEField_BEC_backprojection",
      "spacegroup": "P6_3mc",
      "spacegroup_number": 186,
      "pointgroup": "6mm",
      "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": 3.3519383569324823e-06,
      "parent_symmetrization_rmsd_A": 0.20997145112411253,
      "parent_cell_rmsd_A": 0.0814698476130858,
      "energy_eV": -159.91507234364536,
      "reduced_polarization": [
        6.991736035688568e-15,
        1.7597639962772642e-14,
        -0.49999664806164307
      ],
      "cartesian_polarization_e_A2": [
        -4.109227375939964e-15,
        6.728465328357285e-14,
        -0.006647299387072005
      ],
      "ranking_score": 0.7303456169040978
    },
    {
      "candidate_id": "bec_projection_02",
      "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": 3.3396123585349965e-05,
      "parent_symmetrization_rmsd_A": 0.10043135322442422,
      "parent_cell_rmsd_A": 0.02293938314163264,
      "energy_eV": -161.1122045273672,
      "reduced_polarization": [
        0.4999909963963039,
        1.006227349710694e-09,
        3.215954275170963e-05
      ],
      "cartesian_polarization_e_A2": [
        0.004224360887206376,
        -1.7524970041844609e-10,
        -7.229377659140802e-06
      ],
      "ranking_score": 0.606232991257003
    },
    {
      "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": [
        0.0,
        -0.5,
        0.0
      ],
      "formal_class": [
        0.0,
        0.5,
        0.0
      ],
      "target_residual": 3.3396030861875816e-05,
      "parent_symmetrization_rmsd_A": 0.1004314127386082,
      "parent_cell_rmsd_A": 0.022939235188818304,
      "energy_eV": -161.11220998358024,
      "reduced_polarization": [
        -8.244337069436357e-10,
        -0.4999909961245294,
        3.2159370378751765e-05
      ],
      "cartesian_polarization_e_A2": [
        0.0021121810136667998,
        -0.003658404037190605,
        -7.229324181655269e-06
      ],
      "ranking_score": 0.6062330135975366
    },
    {
      "candidate_id": "bec_projection_04",
      "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": 0.000598143049938854,
      "parent_symmetrization_rmsd_A": 0.2547077351242379,
      "parent_cell_rmsd_A": 0.09315018872943227,
      "energy_eV": -157.81016045252642,
      "reduced_polarization": [
        0.4994204504934156,
        5.7109484081886395e-08,
        -0.49985202204776913
      ],
      "cartesian_polarization_e_A2": [
        0.004187487768975257,
        -3.0817140336285904e-09,
        -0.006621451103040193
      ],
      "ranking_score": 0.7791915684064736
    },
    {
      "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": [
        0.0,
        -0.5,
        -0.5
      ],
      "formal_class": [
        0.0,
        0.5,
        0.5
      ],
      "target_residual": 0.0006013029175483139,
      "parent_symmetrization_rmsd_A": 0.25470617327294326,
      "parent_cell_rmsd_A": 0.09397430213763994,
      "energy_eV": -157.81129236453373,
      "reduced_polarization": [
        -2.7405323542204138e-06,
        -0.49941730774024384,
        -0.499851583631109
      ],
      "cartesian_polarization_e_A2": [
        0.002094353236161786,
        -0.0036268173548544545,
        -0.006621462402128293
      ],
      "ranking_score": 0.7794023546424499
    },
    {
      "candidate_id": "bec_projection_06",
      "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": [
        0.5,
        -0.5,
        0.0
      ],
      "formal_class": [
        0.5,
        0.5,
        0.0
      ],
      "target_residual": 8.376678333577479e-07,
      "parent_symmetrization_rmsd_A": 0.18661381877698646,
      "parent_cell_rmsd_A": 0.04766130739536884,
      "energy_eV": -156.1497487325238,
      "reduced_polarization": [
        0.499999397191555,
        -0.49999941837621403,
        -4.8113702834158946e-09
      ],
      "cartesian_polarization_e_A2": [
        0.006335933278577009,
        -0.00365801740881141,
        -2.5153600370934328e-05
      ],
      "ranking_score": 0.6985308209614954
    },
    {
      "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": 0.027955401535756583,
      "parent_symmetrization_rmsd_A": 0.31090633976421395,
      "parent_cell_rmsd_A": 0.2817087092371665,
      "energy_eV": -153.38400442337706,
      "reduced_polarization": [
        0.4802222783143769,
        -0.4802583231494413,
        -0.4992174432419754
      ],
      "cartesian_polarization_e_A2": [
        0.005924803374508191,
        -0.0034148968032947807,
        -0.006489652249629318
      ],
      "ranking_score": 0.9372443201450188
    }
  ],
  "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": [
              1.3420032047938919e-12,
              -1.0132672986138792e-12,
              -0.0029526072043188386
            ],
            "branch_aligned_reduced_polarization": [
              1.3420032047938919e-12,
              -1.0132672986138792e-12,
              -0.0029526072043188386
            ],
            "target_residual": 0.0029526072043188386,
            "energy_eV": -163.43431370062189,
            "max_atomic_step_A": 0.0024984014143651827,
            "max_log_strain_component": 4.4802113485196374e-05,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.19999516027286776,
            "cell_principal_stretches": [
              1.0000206928841748,
              0.9999552029744353,
              0.9999551965572797
            ],
            "cell_volume_ratio": 0.9999310925689003,
            "cell_rmsd_from_input_A": 0.00044204540316955673
          },
          {
            "iteration": 1,
            "reduced_polarization": [
              3.73555677034376e-15,
              2.2744471207027664e-15,
              1.5345999268386197e-07
            ],
            "branch_aligned_reduced_polarization": [
              3.73555677034376e-15,
              2.2744471207027664e-15,
              1.5345999268386197e-07
            ],
            "target_residual": 1.5345999268386203e-07,
            "energy_eV": -163.43400398508842
          }
        ],
        "iterations": 1
      },
      "parent": {
        "candidate_id": "inversion_parent_endpoint_00",
        "source": "same_species_inversion_center_projection_from_endpoint",
        "spacegroup": "P6_3/mmc",
        "spacegroup_number": 194,
        "pointgroup": "6/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": 2.351588498104322e-15,
        "parent_symmetrization_rmsd_A": 0.05966830967631687,
        "parent_cell_rmsd_A": 0.0,
        "energy_eV": -163.46138792554643,
        "reduced_polarization": [
          -6.730439816806778e-16,
          -2.2527340104778465e-15,
          4.6580480636844096e-17
        ],
        "cartesian_polarization_e_A2": [
          3.830067464742115e-18,
          -1.648310354049883e-17,
          6.297566623033781e-19
        ],
        "ranking_score": 0.05966830967632158
      },
      "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": [
          -163.43431370062194,
          -163.44175852900386,
          -163.44767379492635,
          -163.45228685524748,
          -163.45578823403693,
          -163.4583383049635,
          -163.4600647528872,
          -163.461061990391,
          -163.4613879255464
        ],
        "cartesian_polarizations_e_A2": [
          [
            1.5615853669481896e-14,
            -7.419942832876565e-15,
            -3.9918524512040944e-05
          ],
          [
            1.2837734887459836e-14,
            -6.0646093131485804e-15,
            -3.6574541293920174e-05
          ],
          [
            1.0482354271696238e-14,
            -4.9305735915209555e-15,
            -3.267159827775851e-05
          ],
          [
            8.433292440616071e-15,
            -3.9505919908688094e-15,
            -2.8213317666672476e-05
          ],
          [
            6.603446454218706e-15,
            -3.110481587017514e-15,
            -2.3244588811176008e-05
          ],
          [
            4.9445387082941844e-15,
            -2.334315743014529e-15,
            -1.78401145976646e-05
          ],
          [
            3.281059124454716e-15,
            -1.5589368721415375e-15,
            -1.2092134930172858e-05
          ],
          [
            1.6329844738811838e-15,
            -7.584337019907549e-16,
            -6.106733589627499e-06
          ],
          [
            -8.895961102440136e-20,
            -1.4681392256915443e-17,
            2.053558918635678e-17
          ]
        ],
        "raw_reduced_polarization": [
          [
            1.341238839128075e-12,
            -1.0140782974731303e-12,
            -0.002952607204318472
          ],
          [
            1.1050395047343143e-12,
            -8.288458315160865e-13,
            -0.002705266676039046
          ],
          [
            9.037527619987582e-13,
            -6.738579778676209e-13,
            -0.002416582216670129
          ],
          [
            7.281943935487085e-13,
            -5.399245911114519e-13,
            -0.0020868217455085416
          ],
          [
            5.690241606851989e-13,
            -4.2510730111129337e-13,
            -0.0017193055410802266
          ],
          [
            4.2571639131143325e-13,
            -3.190292685210878e-13,
            -0.0013195590651413711
          ],
          [
            2.818137258611909e-13,
            -2.1305879098754455e-13,
            -0.0008944049196921082
          ],
          [
            1.414512345707488e-13,
            -1.0365459338220522e-13,
            -0.0004516896807182588
          ],
          [
            -1.0137771018412104e-15,
            -2.0064954137464963e-15,
            1.518932107780491e-15
          ]
        ],
        "unwrapped_reduced_polarization": [
          [
            1.341238839128075e-12,
            -1.0140782974731303e-12,
            -0.002952607204318472
          ],
          [
            1.1050395047343143e-12,
            -8.288458315160865e-13,
            -0.002705266676039046
          ],
          [
            9.037527619987582e-13,
            -6.738579778676209e-13,
            -0.002416582216670129
          ],
          [
            7.281943935487085e-13,
            -5.399245911114519e-13,
            -0.0020868217455085416
          ],
          [
            5.690241606851989e-13,
            -4.2510730111129337e-13,
            -0.0017193055410802266
          ],
          [
            4.2571639131143325e-13,
            -3.190292685210878e-13,
            -0.0013195590651413711
          ],
          [
            2.818137258611909e-13,
            -2.1305879098754455e-13,
            -0.0008944049196921082
          ],
          [
            1.414512345707488e-13,
            -1.0365459338220522e-13,
            -0.0004516896807182588
          ],
          [
            -1.013777101841219e-15,
            -2.0064954137464904e-15,
            1.5189130335435674e-15
          ]
        ],
        "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": [
          [
            1.3412604360496516e-12,
            -1.014077710692618e-12,
            -0.002952607204318447
          ],
          [
            1.1050049764094183e-12,
            -8.288369990339106e-13,
            -0.002705266676039042
          ],
          [
            9.037215420448774e-13,
            -6.738498647962388e-13,
            -0.0024165822166701267
          ],
          [
            7.281952818516402e-13,
            -5.399014568752136e-13,
            -0.0020868217455085603
          ],
          [
            5.689893001203927e-13,
            -4.2510439612897244e-13,
            -0.0017193055410802405
          ],
          [
            4.2577052994374753e-13,
            -3.1902258612603873e-13,
            -0.0013195590651413625
          ],
          [
            2.8177460364986473e-13,
            -2.1305179842556754e-13,
            -0.0008944049196921156
          ],
          [
            1.4144241333724494e-13,
            -1.0363931934875836e-13,
            -0.0004516896807182369
          ],
          [
            -9.992007221626409e-16,
            -1.9984014443252818e-15,
            1.5543122344752192e-15
          ]
        ]
      },
      "reflected": {
        "reached": true,
        "construction": "reflect_displacements_about_reconstructed_parent",
        "energies_eV": [
          -163.4613879255464,
          -163.46106199039102,
          -163.46006475288726,
          -163.45833830496346,
          -163.45578823403693,
          -163.4522868552475,
          -163.44767379492637,
          -163.4417585290039,
          -163.43431370062189
        ],
        "cartesian_polarizations_e_A2": [
          [
            3.814638145020134e-18,
            -2.821393595220912e-17,
            9.831960008482371e-18
          ],
          [
            -1.6492427883015082e-15,
            7.81673306186249e-16,
            6.106733589611411e-06
          ],
          [
            -3.296461716026156e-15,
            1.520375911258958e-15,
            1.2092134930155401e-05
          ],
          [
            -4.921747618354833e-15,
            2.3269764318465893e-15,
            1.7840114597641613e-05
          ],
          [
            -6.643099957680693e-15,
            3.0813855613094257e-15,
            2.324458881111549e-05
          ],
          [
            -8.460290005276832e-15,
            3.942005970533717e-15,
            2.8213317666653466e-05
          ],
          [
            -1.0503595468078231e-14,
            4.9069354400597515e-15,
            3.267159827776612e-05
          ],
          [
            -1.2829677943725006e-14,
            6.034139026003763e-15,
            3.657454129390835e-05
          ],
          [
            -1.5631180065380928e-14,
            7.442927037497985e-15,
            3.991852451203002e-05
          ]
        ],
        "raw_reduced_polarization": [
          [
            -1.476492606813798e-15,
            -3.855978513562239e-15,
            7.272291826532725e-16
          ],
          [
            -1.4178748331982786e-13,
            1.0683073352065689e-13,
            0.00045168968071706883
          ],
          [
            -2.86271812540317e-13,
            2.0778869195289008e-13,
            0.0008944049196908169
          ],
          [
            -4.2352038816038216e-13,
            3.1802621009578127e-13,
            0.0013195590651396707
          ],
          [
            -5.757057799104444e-13,
            4.211307680196154e-13,
            0.0017193055410757501
          ],
          [
            -7.319765232716355e-13,
            5.38751145833019e-13,
            0.0020868217455071356
          ],
          [
            -9.078821554972248e-13,
            6.706273685584793e-13,
            0.002416582216670692
          ],
          [
            -1.1061680689358236e-12,
            8.246814790935282e-13,
            0.002705266676038171
          ],
          [
            -1.3414822394995524e-12,
            1.0172195323338616e-12,
            0.0029526072043176647
          ]
        ],
        "unwrapped_reduced_polarization": [
          [
            -1.476492606813798e-15,
            -3.855978513562239e-15,
            7.272291826532725e-16
          ],
          [
            -1.4178748331982786e-13,
            1.068307335206569e-13,
            0.00045168968071706883
          ],
          [
            -2.86271812540317e-13,
            2.0778869195289008e-13,
            0.0008944049196908169
          ],
          [
            -4.2352038816038216e-13,
            3.1802621009578127e-13,
            0.0013195590651396707
          ],
          [
            -5.757057799104444e-13,
            4.211307680196154e-13,
            0.0017193055410757501
          ],
          [
            -7.319765232716355e-13,
            5.38751145833019e-13,
            0.0020868217455071356
          ],
          [
            -9.078821554972248e-13,
            6.706273685584793e-13,
            0.002416582216670692
          ],
          [
            -1.1061680689358236e-12,
            8.246814790935282e-13,
            0.002705266676038171
          ],
          [
            -1.3414822394995524e-12,
            1.0172195323338616e-12,
            0.0029526072043176647
          ]
        ],
        "gauge_integer_shift": [
          0,
          0,
          0
        ],
        "expected_opposite_endpoint_reduced_polarization": [
          -1.3432663933317577e-12,
          1.0100653066456372e-12,
          0.0029526072043215106
        ],
        "actual_opposite_endpoint_branch_residual": 8.316066259923764e-15
      },
      "pnp_branch": {
        "construction": "incoming_path_concatenated_with_parent_reflection",
        "reduced_polarization": [
          [
            1.341238839128075e-12,
            -1.0140782974731303e-12,
            -0.002952607204318472
          ],
          [
            1.1050395047343143e-12,
            -8.288458315160865e-13,
            -0.002705266676039046
          ],
          [
            9.037527619987582e-13,
            -6.738579778676209e-13,
            -0.002416582216670129
          ],
          [
            7.281943935487085e-13,
            -5.399245911114519e-13,
            -0.0020868217455085416
          ],
          [
            5.690241606851989e-13,
            -4.2510730111129337e-13,
            -0.0017193055410802266
          ],
          [
            4.2571639131143325e-13,
            -3.190292685210878e-13,
            -0.0013195590651413711
          ],
          [
            2.818137258611909e-13,
            -2.1305879098754455e-13,
            -0.0008944049196921082
          ],
          [
            1.414512345707488e-13,
            -1.0365459338220522e-13,
            -0.0004516896807182588
          ],
          [
            -1.0137771018412104e-15,
            -2.0064954137464963e-15,
            1.518932107780491e-15
          ],
          [
            -1.4178748331982786e-13,
            1.0683073352065689e-13,
            0.00045168968071706883
          ],
          [
            -2.86271812540317e-13,
            2.0778869195289008e-13,
            0.0008944049196908169
          ],
          [
            -4.2352038816038216e-13,
            3.1802621009578127e-13,
            0.0013195590651396707
          ],
          [
            -5.757057799104444e-13,
            4.211307680196154e-13,
            0.0017193055410757501
          ],
          [
            -7.319765232716355e-13,
            5.38751145833019e-13,
            0.0020868217455071356
          ],
          [
            -9.078821554972248e-13,
            6.706273685584793e-13,
            0.002416582216670692
          ],
          [
            -1.1061680689358236e-12,
            8.246814790935282e-13,
            0.002705266676038171
          ],
          [
            -1.3414822394995524e-12,
            1.0172195323338616e-12,
            0.0029526072043176647
          ]
        ],
        "unwrapped_reduced_polarization": [
          [
            1.341238839128075e-12,
            -1.0140782974731303e-12,
            -0.002952607204318472
          ],
          [
            1.1050395047343143e-12,
            -8.288458315160865e-13,
            -0.002705266676039046
          ],
          [
            9.037527619987582e-13,
            -6.738579778676209e-13,
            -0.002416582216670129
          ],
          [
            7.281943935487085e-13,
            -5.399245911114519e-13,
            -0.0020868217455085416
          ],
          [
            5.690241606851989e-13,
            -4.2510730111129337e-13,
            -0.0017193055410802266
          ],
          [
            4.2571639131143325e-13,
            -3.190292685210878e-13,
            -0.0013195590651413711
          ],
          [
            2.818137258611909e-13,
            -2.1305879098754455e-13,
            -0.0008944049196921082
          ],
          [
            1.414512345707488e-13,
            -1.0365459338220522e-13,
            -0.0004516896807182588
          ],
          [
            -1.013777101841219e-15,
            -2.0064954137464904e-15,
            1.5189130335435674e-15
          ],
          [
            -1.4178748331982786e-13,
            1.0683073352065689e-13,
            0.00045168968071706883
          ],
          [
            -2.86271812540317e-13,
            2.0778869195289008e-13,
            0.0008944049196908169
          ],
          [
            -4.2352038816038216e-13,
            3.1802621009578127e-13,
            0.0013195590651396707
          ],
          [
            -5.757057799104444e-13,
            4.211307680196154e-13,
            0.0017193055410757501
          ],
          [
            -7.319765232716355e-13,
            5.38751145833019e-13,
            0.0020868217455071356
          ],
          [
            -9.078821554972248e-13,
            6.706273685584793e-13,
            0.002416582216670692
          ],
          [
            -1.1061680689358236e-12,
            8.246814790935282e-13,
            0.002705266676038171
          ],
          [
            -1.3414822394995524e-12,
            1.0172195323338616e-12,
            0.0029526072043176647
          ]
        ],
        "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": [
          [
            1.3412604360496516e-12,
            -1.014077710692618e-12,
            -0.002952607204318447
          ],
          [
            1.1050049764094183e-12,
            -8.288369990339106e-13,
            -0.002705266676039042
          ],
          [
            9.037215420448774e-13,
            -6.738498647962388e-13,
            -0.0024165822166701267
          ],
          [
            7.281952818516402e-13,
            -5.399014568752136e-13,
            -0.0020868217455085603
          ],
          [
            5.689893001203927e-13,
            -4.2510439612897244e-13,
            -0.0017193055410802405
          ],
          [
            4.2577052994374753e-13,
            -3.1902258612603873e-13,
            -0.0013195590651413625
          ],
          [
            2.8177460364986473e-13,
            -2.1305179842556754e-13,
            -0.0008944049196921156
          ],
          [
            1.4144241333724494e-13,
            -1.0363931934875836e-13,
            -0.0004516896807182369
          ],
          [
            -9.992007221626409e-16,
            -1.9984014443252818e-15,
            1.5543122344752192e-15
          ],
          [
            -1.417754802446325e-13,
            1.0680345496894006e-13,
            0.00045168968071707116
          ],
          [
            -2.862710068995966e-13,
            2.078337502098293e-13,
            0.0008944049196908388
          ],
          [
            -4.2349457274326596e-13,
            3.1807889655510735e-13,
            0.0013195590651396971
          ],
          [
            -5.757061494193749e-13,
            4.211075932403219e-13,
            0.0017193055410757996
          ],
          [
            -7.319700401353657e-13,
            5.387912338505885e-13,
            0.002086821745507117
          ],
          [
            -9.078848783872218e-13,
            6.705747068735946e-13,
            0.0024165822166707374
          ],
          [
            -1.1061707105852747e-12,
            8.246736626915663e-13,
            0.0027052666760382094
          ],
          [
            -1.3414824806545766e-12,
            1.0171863351615684e-12,
            0.00295260720431767
          ]
        ]
      },
      "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": [
              1.3420032047938919e-12,
              -1.0132672986138792e-12,
              -0.0029526072043188386
            ],
            "branch_aligned_reduced_polarization": [
              1.3420032047938919e-12,
              -1.0132672986138792e-12,
              -0.0029526072043188356
            ],
            "target_residual": 0.49704739279568116,
            "energy_eV": -163.43431370062189,
            "max_atomic_step_A": 0.12,
            "max_log_strain_component": 0.0021518774314293336,
            "step_scale": 0.28531651057987467,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.19999516027286776,
            "cell_principal_stretches": [
              1.002154306675428,
              1.0021539977770806,
              0.9990066100516888
            ],
            "cell_volume_ratio": 1.003315270439951,
            "cell_rmsd_from_input_A": 0.021254008690534114
          },
          {
            "iteration": 1,
            "reduced_polarization": [
              -2.483458429221209e-13,
              -2.8214805734852895e-12,
              -0.14461634899264075
            ],
            "branch_aligned_reduced_polarization": [
              -2.483458429221209e-13,
              -2.8214805734852895e-12,
              -0.14461634899264075
            ],
            "target_residual": 0.35538365100735925,
            "energy_eV": -163.1816288315282,
            "max_atomic_step_A": 0.12,
            "max_log_strain_component": 0.0021596776269181958,
            "step_scale": 0.4003248624979489,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.19999516027286776,
            "cell_principal_stretches": [
              1.004321088666304,
              1.004320468411826,
              0.9980106114255843
            ],
            "cell_volume_ratio": 1.0066536090757374,
            "cell_rmsd_from_input_A": 0.0426291858815642
          },
          {
            "iteration": 2,
            "reduced_polarization": [
              -1.6692750033439985e-12,
              -4.4777668962142856e-12,
              -0.2857058288916446
            ],
            "branch_aligned_reduced_polarization": [
              -1.6692750033439985e-12,
              -4.4777668962142856e-12,
              -0.2857058288916446
            ],
            "target_residual": 0.2142941711083554,
            "energy_eV": -162.3925483609459,
            "max_atomic_step_A": 0.12,
            "max_log_strain_component": 0.002277399770097251,
            "step_scale": 0.6654489932622132,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.19999516027286776,
            "cell_principal_stretches": [
              1.0066110551145744,
              1.0066101050753313,
              0.9969613974301068
            ],
            "cell_volume_ratio": 1.010185950751418,
            "cell_rmsd_from_input_A": 0.06521786969263642
          },
          {
            "iteration": 3,
            "reduced_polarization": [
              -2.5736952279256856e-12,
              -5.777029194360302e-12,
              -0.42066109924538353
            ],
            "branch_aligned_reduced_polarization": [
              -2.5736952279256856e-12,
              -5.777029194360302e-12,
              -0.42066109924538353
            ],
            "target_residual": 0.07933890075461647,
            "energy_eV": -160.9996714465323,
            "max_atomic_step_A": 0.062259967206637706,
            "max_log_strain_component": 0.001617587088899507,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.19999516027286776,
            "cell_principal_stretches": [
              1.0082407387396966,
              1.00823955355045,
              0.9962168337919411
            ],
            "cell_volume_ratio": 1.0127024215283211,
            "cell_rmsd_from_input_A": 0.0812925461856408
          },
          {
            "iteration": 4,
            "reduced_polarization": [
              -1.5308774872365824e-12,
              -3.734343788199831e-12,
              -0.49669549174170685
            ],
            "branch_aligned_reduced_polarization": [
              -1.5308774872365824e-12,
              -3.734343788199831e-12,
              -0.49669549174170685
            ],
            "target_residual": 0.0033045082582931484,
            "energy_eV": -159.95704511377983,
            "max_atomic_step_A": 0.0020439142090448253,
            "max_log_strain_component": 0.0001872999694566932,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": true,
            "strain_jacobian_frobenius_norm": 1.997945006477889,
            "cell_principal_stretches": [
              1.0084295992619257,
              1.0084284142537026,
              0.9963575673202619
            ],
            "cell_volume_ratio": 1.0132249660229975,
            "cell_rmsd_from_input_A": 0.0814698476130858
          },
          {
            "iteration": 5,
            "reduced_polarization": [
              6.991736035688568e-15,
              1.7597639962772642e-14,
              -0.49999664806164307
            ],
            "branch_aligned_reduced_polarization": [
              6.991736035688568e-15,
              1.7597639962772642e-14,
              -0.49999664806164307
            ],
            "target_residual": 3.3519383569324823e-06,
            "energy_eV": -159.91507234364536
          }
        ],
        "iterations": 5
      },
      "parent": {
        "candidate_id": "bec_projection_01",
        "source": "MACEField_BEC_backprojection",
        "spacegroup": "P6_3mc",
        "spacegroup_number": 186,
        "pointgroup": "6mm",
        "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": 3.3519383569324823e-06,
        "parent_symmetrization_rmsd_A": 0.20997145112411253,
        "parent_cell_rmsd_A": 0.0814698476130858,
        "energy_eV": -159.91507234364536,
        "reduced_polarization": [
          6.991736035688568e-15,
          1.7597639962772642e-14,
          -0.49999664806164307
        ],
        "cartesian_polarization_e_A2": [
          -4.109227375939964e-15,
          6.728465328357285e-14,
          -0.006647299387072005
        ],
        "ranking_score": 0.7303456169040978
      },
      "branch_status": "awaiting_branch_sampling"
    },
    {
      "orbit_id": 2,
      "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": [
              1.3420032047938919e-12,
              -1.0132672986138792e-12,
              -0.0029526072043188386
            ],
            "branch_aligned_reduced_polarization": [
              1.341982081015658e-12,
              -1.0132672986138792e-12,
              -0.0029526072043188386
            ],
            "target_residual": 0.5000087178119608,
            "energy_eV": -163.43431370062189,
            "max_atomic_step_A": 0.12,
            "max_log_strain_component": 0.0011816513596523573,
            "step_scale": 0.7180937297747417,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.19999516027286776,
            "cell_principal_stretches": [
              1.00117391741585,
              0.9999678296541961,
              0.9988101666653406
            ],
            "cell_volume_ratio": 0.9999505175262672,
            "cell_rmsd_from_input_A": 0.014943287889715228
          },
          {
            "iteration": 1,
            "reduced_polarization": [
              0.3488253299578618,
              -3.8453853270745404e-07,
              -0.00016287915458814938
            ],
            "branch_aligned_reduced_polarization": [
              0.3488253299578618,
              -3.8453853270745404e-07,
              -0.00016287915458814938
            ],
            "target_residual": 0.15117475778752293,
            "energy_eV": -162.25733100502785,
            "max_atomic_step_A": 0.05828248442793195,
            "max_log_strain_component": 0.0005829618650135438,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.19999516027286776,
            "cell_principal_stretches": [
              1.0017608160149725,
              0.9999799064013519,
              0.9982314845490644
            ],
            "cell_volume_ratio": 0.9999690931523417,
            "cell_rmsd_from_input_A": 0.022311456295858775
          },
          {
            "iteration": 2,
            "reduced_polarization": [
              0.4890785964204449,
              6.528838837880382e-07,
              0.001144748107408294
            ],
            "branch_aligned_reduced_polarization": [
              0.4890785964204449,
              6.528838837880382e-07,
              0.001144748107408294
            ],
            "target_residual": 0.010981234211289352,
            "energy_eV": -161.18809330586228,
            "max_atomic_step_A": 0.004845636836607084,
            "max_log_strain_component": 4.9720048070805005e-05,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.19999516027286776,
            "cell_principal_stretches": [
              1.0018162316068442,
              1.000000932215194,
              0.998187561887351
            ],
            "cell_volume_ratio": 1.0000014339024708,
            "cell_rmsd_from_input_A": 0.02293938314163264
          },
          {
            "iteration": 3,
            "reduced_polarization": [
              0.4999909963963039,
              1.006227349710694e-09,
              3.215954275170963e-05
            ],
            "branch_aligned_reduced_polarization": [
              0.4999909963963039,
              1.006227349710694e-09,
              3.215954275170963e-05
            ],
            "target_residual": 3.3396123585349965e-05,
            "energy_eV": -161.1122045273672
          }
        ],
        "iterations": 3
      },
      "parent": {
        "candidate_id": "bec_projection_02",
        "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": 3.3396123585349965e-05,
        "parent_symmetrization_rmsd_A": 0.10043135322442422,
        "parent_cell_rmsd_A": 0.02293938314163264,
        "energy_eV": -161.1122045273672,
        "reduced_polarization": [
          0.4999909963963039,
          1.006227349710694e-09,
          3.215954275170963e-05
        ],
        "cartesian_polarization_e_A2": [
          0.004224360887206376,
          -1.7524970041844609e-10,
          -7.229377659140802e-06
        ],
        "ranking_score": 0.606232991257003
      },
      "branch_status": "awaiting_branch_sampling"
    },
    {
      "orbit_id": 3,
      "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": true,
        "history": [
          {
            "iteration": 0,
            "reduced_polarization": [
              1.3420032047938919e-12,
              -1.0132672986138792e-12,
              -0.0029526072043188386
            ],
            "branch_aligned_reduced_polarization": [
              1.3420032047938919e-12,
              -1.0132450434241491e-12,
              -0.0029526072043188386
            ],
            "target_residual": 0.5000087178122895,
            "energy_eV": -163.43431370062189,
            "max_atomic_step_A": 0.12,
            "max_log_strain_component": 0.0010232769882316515,
            "step_scale": 0.7180930331800229,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.19999516027286776,
            "cell_principal_stretches": [
              1.0011739102994621,
              0.9999678245944222,
              0.9988101788656261
            ],
            "cell_volume_ratio": 0.999950517573105,
            "cell_rmsd_from_input_A": 0.014943183525994165
          },
          {
            "iteration": 1,
            "reduced_polarization": [
              5.094582833541634e-07,
              -0.3488249583516072,
              -0.000162887228621387
            ],
            "branch_aligned_reduced_polarization": [
              5.094582833541634e-07,
              -0.3488249583516072,
              -0.000162887228621387
            ],
            "target_residual": 0.15117512940263056,
            "energy_eV": -162.25733581701303,
            "max_atomic_step_A": 0.058282619016590126,
            "max_log_strain_component": 0.000504832287448654,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.19999516027286776,
            "cell_principal_stretches": [
              1.0017608071157003,
              0.9999798977749517,
              0.9982315017569044
            ],
            "cell_volume_ratio": 0.9999690928804724,
            "cell_rmsd_from_input_A": 0.022311312823669622
          },
          {
            "iteration": 2,
            "reduced_polarization": [
              -6.213571031659225e-07,
              -0.48907857414902534,
              0.0011447484084289535
            ],
            "branch_aligned_reduced_polarization": [
              -6.213571031659225e-07,
              -0.48907857414902534,
              0.0011447484084289535
            ],
            "target_residual": 0.010981256390915519,
            "energy_eV": -161.18809856328207,
            "max_atomic_step_A": 0.004845639465753522,
            "max_log_strain_component": 4.305524165857965e-05,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.19999516027286776,
            "cell_principal_stretches": [
              1.0018162228206786,
              1.0000009226982052,
              0.9981875798744813
            ],
            "cell_volume_ratio": 1.000001433635044,
            "cell_rmsd_from_input_A": 0.022939235188818304
          },
          {
            "iteration": 3,
            "reduced_polarization": [
              -8.244337069436357e-10,
              -0.4999909961245294,
              3.2159370378751765e-05
            ],
            "branch_aligned_reduced_polarization": [
              -8.244337069436357e-10,
              -0.4999909961245294,
              3.2159370378751765e-05
            ],
            "target_residual": 3.3396030861875816e-05,
            "energy_eV": -161.11220998358024
          }
        ],
        "iterations": 3
      },
      "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": [
          0.0,
          -0.5,
          0.0
        ],
        "formal_class": [
          0.0,
          0.5,
          0.0
        ],
        "target_residual": 3.3396030861875816e-05,
        "parent_symmetrization_rmsd_A": 0.1004314127386082,
        "parent_cell_rmsd_A": 0.022939235188818304,
        "energy_eV": -161.11220998358024,
        "reduced_polarization": [
          -8.244337069436357e-10,
          -0.4999909961245294,
          3.2159370378751765e-05
        ],
        "cartesian_polarization_e_A2": [
          0.0021121810136667998,
          -0.003658404037190605,
          -7.229324181655269e-06
        ],
        "ranking_score": 0.6062330135975366
      },
      "branch_status": "awaiting_branch_sampling"
    },
    {
      "orbit_id": 4,
      "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": [
              1.3420032047938919e-12,
              -1.0132672986138792e-12,
              -0.0029526072043188386
            ],
            "branch_aligned_reduced_polarization": [
              1.341982081015658e-12,
              -1.0132672986138792e-12,
              -0.0029526072043188356
            ],
            "target_residual": 0.7050220639693784,
            "energy_eV": -163.43431370062189,
            "max_atomic_step_A": 0.12,
            "max_log_strain_component": 0.0019998366369296723,
            "step_scale": 0.2651574864643063,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.19999516027286776,
            "cell_principal_stretches": [
              1.0020656993497685,
              1.0020017589386117,
              0.9990130947014421
            ],
            "cell_volume_ratio": 1.0030806697449386,
            "cell_rmsd_from_input_A": 0.020507892589880592
          },
          {
            "iteration": 1,
            "reduced_polarization": [
              0.13356194957582934,
              -9.344574136764939e-08,
              -0.13432086370121465
            ],
            "branch_aligned_reduced_polarization": [
              0.13356194957582934,
              -9.344574136764939e-08,
              -0.13432086370121465
            ],
            "target_residual": 0.517685305492537,
            "energy_eV": -163.0924526040466,
            "max_atomic_step_A": 0.12,
            "max_log_strain_component": 0.0020703351188906265,
            "step_scale": 0.36977599541495054,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.19999516027286776,
            "cell_principal_stretches": [
              1.0042071527075573,
              1.0040783056308842,
              0.9979939771028304
            ],
            "cell_volume_ratio": 1.0062799382572583,
            "cell_rmsd_from_input_A": 0.04176080997897509
          },
          {
            "iteration": 2,
            "reduced_polarization": [
              0.25875011334331377,
              -2.0683208694382798e-07,
              -0.26617822676885716
            ],
            "branch_aligned_reduced_polarization": [
              0.25875011334331377,
              -2.0683208694382798e-07,
              -0.26617822676885716
            ],
            "target_residual": 0.3359674529606443,
            "energy_eV": -161.9655006848262,
            "max_atomic_step_A": 0.12,
            "max_log_strain_component": 0.0023108257108889023,
            "step_scale": 0.5710932734960206,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.19999516027286776,
            "cell_principal_stretches": [
              1.0066630934943783,
              1.0064011473978847,
              0.9967979630763705
            ],
            "cell_volume_ratio": 1.0098628866590038,
            "cell_rmsd_from_input_A": 0.06624656454637194
          },
          {
            "iteration": 3,
            "reduced_polarization": [
              0.37037841014178485,
              8.81775322426223e-07,
              -0.3883828777571955
            ],
            "branch_aligned_reduced_polarization": [
              0.37037841014178485,
              8.81775322426223e-07,
              -0.3883828777571955
            ],
            "target_residual": 0.17105595147762043,
            "energy_eV": -159.81950624435117,
            "max_atomic_step_A": 0.08066011394448717,
            "max_log_strain_component": 0.002473241221781149,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.19999516027286776,
            "cell_principal_stretches": [
              1.009319282631359,
              1.0088932030255466,
              0.9954987837594235
            ],
            "cell_volume_ratio": 1.0137117962995752,
            "cell_rmsd_from_input_A": 0.09276135547646179
          },
          {
            "iteration": 4,
            "reduced_polarization": [
              0.4617842964132326,
              2.586190711505207e-06,
              -0.49123767694405684
            ],
            "branch_aligned_reduced_polarization": [
              0.4617842964132326,
              2.586190711505207e-06,
              -0.49123767694405684
            ],
            "target_residual": 0.03920737574305073,
            "energy_eV": -158.17652451323187,
            "max_atomic_step_A": 0.011898439968842458,
            "max_log_strain_component": 0.0034329981728703773,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": true,
            "strain_jacobian_frobenius_norm": 2.3148578527365222,
            "cell_principal_stretches": [
              1.0101901052775746,
              1.0097047195300994,
              0.9962425224427381
            ],
            "cell_volume_ratio": 1.0161611134214956,
            "cell_rmsd_from_input_A": 0.09315018872943227
          },
          {
            "iteration": 5,
            "reduced_polarization": [
              0.4994204504934156,
              5.7109484081886395e-08,
              -0.49985202204776913
            ],
            "branch_aligned_reduced_polarization": [
              0.4994204504934156,
              5.7109484081886395e-08,
              -0.49985202204776913
            ],
            "target_residual": 0.000598143049938854,
            "energy_eV": -157.81016045252642
          }
        ],
        "iterations": 5
      },
      "parent": {
        "candidate_id": "bec_projection_04",
        "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": 0.000598143049938854,
        "parent_symmetrization_rmsd_A": 0.2547077351242379,
        "parent_cell_rmsd_A": 0.09315018872943227,
        "energy_eV": -157.81016045252642,
        "reduced_polarization": [
          0.4994204504934156,
          5.7109484081886395e-08,
          -0.49985202204776913
        ],
        "cartesian_polarization_e_A2": [
          0.004187487768975257,
          -3.0817140336285904e-09,
          -0.006621451103040193
        ],
        "ranking_score": 0.7791915684064736
      },
      "branch_status": "awaiting_branch_sampling"
    },
    {
      "orbit_id": 5,
      "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": true,
        "history": [
          {
            "iteration": 0,
            "reduced_polarization": [
              1.3420032047938919e-12,
              -1.0132672986138792e-12,
              -0.0029526072043188386
            ],
            "branch_aligned_reduced_polarization": [
              1.3420032047938919e-12,
              -1.0132450434241491e-12,
              -0.0029526072043188356
            ],
            "target_residual": 0.7050220639696114,
            "energy_eV": -163.43431370062189,
            "max_atomic_step_A": 0.12,
            "max_log_strain_component": 0.0019998409360553466,
            "step_scale": 0.26515746231785314,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.19999516027286776,
            "cell_principal_stretches": [
              1.0020657598486706,
              1.0020016958587732,
              0.9990130969982713
            ],
            "cell_volume_ratio": 1.0030806694635364,
            "cell_rmsd_from_input_A": 0.020507870818807467
          },
          {
            "iteration": 1,
            "reduced_polarization": [
              1.1604476054861026e-07,
              -0.13356190998584627,
              -0.13432085134364405
            ],
            "branch_aligned_reduced_polarization": [
              1.1604476054861026e-07,
              -0.13356190998584627,
              -0.13432085134364402
            ],
            "target_residual": 0.5176853422449508,
            "energy_eV": -163.0924529126206,
            "max_atomic_step_A": 0.12,
            "max_log_strain_component": 0.0020703392520041853,
            "step_scale": 0.3697758907035786,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.19999516027286776,
            "cell_principal_stretches": [
              1.0042072759031717,
              1.004078176750237,
              0.997993981797761
            ],
            "cell_volume_ratio": 1.0062799372778135,
            "cell_rmsd_from_input_A": 0.04176076370575552
          },
          {
            "iteration": 2,
            "reduced_polarization": [
              3.1581687312888106e-07,
              -0.2587500130169874,
              -0.26617817790215315
            ],
            "branch_aligned_reduced_polarization": [
              3.1581687312888106e-07,
              -0.2587500130169874,
              -0.26617817790215315
            ],
            "target_residual": 0.33596755901211744,
            "energy_eV": -161.9655021460327,
            "max_atomic_step_A": 0.12000000000000001,
            "max_log_strain_component": 0.002310832343576125,
            "step_scale": 0.5710929447337113,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.19999516027286776,
            "cell_principal_stretches": [
              1.00666328592502,
              1.006400943601611,
              0.9967979726171065
            ],
            "cell_volume_ratio": 1.0098628848697786,
            "cell_rmsd_from_input_A": 0.06624647536190448
          },
          {
            "iteration": 3,
            "reduced_polarization": [
              -9.8551789900136e-07,
              -0.3703784576788574,
              -0.3883827748578032
            ],
            "branch_aligned_reduced_polarization": [
              -9.8551789900136e-07,
              -0.3703784576788574,
              -0.3883827748578032
            ],
            "target_residual": 0.17105598259963564,
            "energy_eV": -159.8195115999673,
            "max_atomic_step_A": 0.08066017400193498,
            "max_log_strain_component": 0.0024732523635798143,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.19999516027286776,
            "cell_principal_stretches": [
              1.0093195526259389,
              1.0088929219568108,
              0.9954987975810905
            ],
            "cell_volume_ratio": 1.013711799132471,
            "cell_rmsd_from_input_A": 0.09276125506862806
          },
          {
            "iteration": 4,
            "reduced_polarization": [
              -2.4550464861731306e-06,
              -0.4617842608719271,
              -0.4912376600956862
            ],
            "branch_aligned_reduced_polarization": [
              -2.4550464861731306e-06,
              -0.4617842608719271,
              -0.4912376600956862
            ],
            "target_residual": 0.03920741414236479,
            "energy_eV": -158.17653388944382,
            "max_atomic_step_A": 0.01188959451463177,
            "max_log_strain_component": 0.002972136942290608,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": true,
            "strain_jacobian_frobenius_norm": 2.3068098128054584,
            "cell_principal_stretches": [
              1.0103485198857933,
              1.0095436857632158,
              0.9962437513568061
            ],
            "cell_volume_ratio": 1.0161596289787735,
            "cell_rmsd_from_input_A": 0.09397430213763994
          },
          {
            "iteration": 5,
            "reduced_polarization": [
              -2.7405323542204138e-06,
              -0.49941730774024384,
              -0.499851583631109
            ],
            "branch_aligned_reduced_polarization": [
              -2.7405323542204138e-06,
              -0.49941730774024384,
              -0.499851583631109
            ],
            "target_residual": 0.0006013029175483139,
            "energy_eV": -157.81129236453373
          }
        ],
        "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": [
          0.0,
          -0.5,
          -0.5
        ],
        "formal_class": [
          0.0,
          0.5,
          0.5
        ],
        "target_residual": 0.0006013029175483139,
        "parent_symmetrization_rmsd_A": 0.25470617327294326,
        "parent_cell_rmsd_A": 0.09397430213763994,
        "energy_eV": -157.81129236453373,
        "reduced_polarization": [
          -2.7405323542204138e-06,
          -0.49941730774024384,
          -0.499851583631109
        ],
        "cartesian_polarization_e_A2": [
          0.002094353236161786,
          -0.0036268173548544545,
          -0.006621462402128293
        ],
        "ranking_score": 0.7794023546424499
      },
      "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": true,
        "history": [
          {
            "iteration": 0,
            "reduced_polarization": [
              1.3420032047938919e-12,
              -1.0132672986138792e-12,
              -0.0029526072043188386
            ],
            "branch_aligned_reduced_polarization": [
              1.341982081015658e-12,
              -1.0132450434241491e-12,
              -0.0029526072043188386
            ],
            "target_residual": 0.7071129456366555,
            "energy_eV": -163.43431370062189,
            "max_atomic_step_A": 0.12,
            "max_log_strain_component": 0.0010234675581531584,
            "step_scale": 0.4146220416929243,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.19999516027286776,
            "cell_principal_stretches": [
              1.0011775803889924,
              0.9999814013554359,
              0.9988138437490107
            ],
            "cell_volume_ratio": 0.999971428884577,
            "cell_rmsd_from_input_A": 0.016368426440990347
          },
          {
            "iteration": 1,
            "reduced_polarization": [
              0.20113868543626437,
              -0.20113863566472487,
              -0.0010646930025297269
            ],
            "branch_aligned_reduced_polarization": [
              0.20113868543626434,
              -0.2011386356647249,
              -0.0010646930025297269
            ],
            "target_residual": 0.42265510053268707,
            "energy_eV": -162.25912467976184,
            "max_atomic_step_A": 0.12,
            "max_log_strain_component": 0.0010249581477764595,
            "step_scale": 0.596073537725414,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.19999516027286776,
            "cell_principal_stretches": [
              1.0023655887062015,
              0.9999904652441527,
              0.9976349496424526
            ],
            "cell_volume_ratio": 0.9999854089046027,
            "cell_rmsd_from_input_A": 0.032759073896696675
          },
          {
            "iteration": 2,
            "reduced_polarization": [
              0.36291638690341976,
              -0.3629159605409936,
              0.0030291021300160705
            ],
            "branch_aligned_reduced_polarization": [
              0.36291638690341976,
              -0.3629159605409936,
              0.0030291021300160705
            ],
            "target_residual": 0.19388946932137752,
            "energy_eV": -159.58788036677612,
            "max_atomic_step_A": 0.09518377009372596,
            "max_log_strain_component": 0.000778084676575531,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.19999516027286776,
            "cell_principal_stretches": [
              1.0032891240486352,
              1.0000723797677973,
              0.99676059125183
            ],
            "cell_volume_ratio": 1.0001114430782343,
            "cell_rmsd_from_input_A": 0.04520983630175527
          },
          {
            "iteration": 3,
            "reduced_polarization": [
              0.4659988537026861,
              -0.46599924387593167,
              0.003440524150134708
            ],
            "branch_aligned_reduced_polarization": [
              0.4659988537026861,
              -0.46599924387593167,
              0.003440524150134708
            ],
            "target_residual": 0.04820753647478132,
            "energy_eV": -157.15197100992694,
            "max_atomic_step_A": 0.021411885349631794,
            "max_log_strain_component": 0.00020959132285796017,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.19999516027286776,
            "cell_principal_stretches": [
              1.0035553684326304,
              1.0001539174537115,
              0.9965398854694021
            ],
            "cell_volume_ratio": 1.0002368821415166,
            "cell_rmsd_from_input_A": 0.048581763512778604
          },
          {
            "iteration": 4,
            "reduced_polarization": [
              0.4992271781376482,
              -0.4992271896859867,
              0.0004072888501567625
            ],
            "branch_aligned_reduced_polarization": [
              0.4992271781376482,
              -0.4992271896859867,
              0.0004072888501567625
            ],
            "target_residual": 0.0011663505561520448,
            "energy_eV": -156.17336363003466,
            "max_atomic_step_A": 0.0006281387162307454,
            "max_log_strain_component": 5.78848530171475e-05,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": true,
            "strain_jacobian_frobenius_norm": 1.1483953431272234,
            "cell_principal_stretches": [
              1.0034902845354658,
              1.0001987574269569,
              0.996607794372325
            ],
            "cell_volume_ratio": 1.0002850137125747,
            "cell_rmsd_from_input_A": 0.04766130739536884
          },
          {
            "iteration": 5,
            "reduced_polarization": [
              0.499999397191555,
              -0.49999941837621403,
              -4.8113702834158946e-09
            ],
            "branch_aligned_reduced_polarization": [
              0.499999397191555,
              -0.49999941837621403,
              -4.8113702834158946e-09
            ],
            "target_residual": 8.376678333577479e-07,
            "energy_eV": -156.1497487325238
          }
        ],
        "iterations": 5
      },
      "parent": {
        "candidate_id": "bec_projection_06",
        "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": [
          0.5,
          -0.5,
          0.0
        ],
        "formal_class": [
          0.5,
          0.5,
          0.0
        ],
        "target_residual": 8.376678333577479e-07,
        "parent_symmetrization_rmsd_A": 0.18661381877698646,
        "parent_cell_rmsd_A": 0.04766130739536884,
        "energy_eV": -156.1497487325238,
        "reduced_polarization": [
          0.499999397191555,
          -0.49999941837621403,
          -4.8113702834158946e-09
        ],
        "cartesian_polarization_e_A2": [
          0.006335933278577009,
          -0.00365801740881141,
          -2.5153600370934328e-05
        ],
        "ranking_score": 0.6985308209614954
      },
      "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": [
              1.3420032047938919e-12,
              -1.0132672986138792e-12,
              -0.0029526072043188386
            ],
            "branch_aligned_reduced_polarization": [
              1.341982081015658e-12,
              -1.0132450434241491e-12,
              -0.0029526072043188356
            ],
            "target_residual": 0.8643240773475126,
            "energy_eV": -163.43431370062189,
            "max_atomic_step_A": 0.12,
            "max_log_strain_component": 0.001772733928253546,
            "step_scale": 0.23504550848954295,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.19999516027286776,
            "cell_principal_stretches": [
              1.0019376497815913,
              1.0017741301971848,
              0.9990187715412828
            ],
            "cell_volume_ratio": 1.002730343685787,
            "cell_rmsd_from_input_A": 0.019816391581013164
          },
          {
            "iteration": 1,
            "reduced_polarization": [
              0.11746166264062474,
              -0.11746162414297283,
              -0.11901013025579793
            ],
            "branch_aligned_reduced_polarization": [
              0.11746166264062474,
              -0.11746162414297284,
              -0.11901013025579793
            ],
            "target_residual": 0.6616830581182439,
            "energy_eV": -162.95812230981213,
            "max_atomic_step_A": 0.12000000000000001,
            "max_log_strain_component": 0.0018287643203422738,
            "step_scale": 0.30867747300153575,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.19999516027286776,
            "cell_principal_stretches": [
              1.003946589142852,
              1.0036076329616035,
              0.9980014626504081
            ],
            "cell_volume_ratio": 1.0055547967500538,
            "cell_rmsd_from_input_A": 0.04037999015694304
          },
          {
            "iteration": 2,
            "reduced_polarization": [
              0.2179116098390182,
              -0.21791153803384153,
              -0.23049588341311086
            ],
            "branch_aligned_reduced_polarization": [
              0.2179116098390182,
              -0.21791153803384156,
              -0.2304958834131109
            ],
            "target_residual": 0.4814355918451882,
            "energy_eV": -161.4131500077731,
            "max_atomic_step_A": 0.12,
            "max_log_strain_component": 0.0020398919062533357,
            "step_scale": 0.4115112991682805,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.19999516027286776,
            "cell_principal_stretches": [
              1.0062545328617145,
              1.005656766408806,
              0.9968061899924011
            ],
            "cell_volume_ratio": 1.0087147142691266,
            "cell_rmsd_from_input_A": 0.06423682387182636
          },
          {
            "iteration": 3,
            "reduced_polarization": [
              0.30228861111505945,
              -0.3022885433523528,
              -0.32981446937051956
            ],
            "branch_aligned_reduced_polarization": [
              0.30228861111505945,
              -0.3022885433523528,
              -0.32981446937051956
            ],
            "target_residual": 0.32732663842129395,
            "energy_eV": -159.26681349577683,
            "max_atomic_step_A": 0.11999999999999998,
            "max_log_strain_component": 0.0026724125748695616,
            "step_scale": 0.6718933089805008,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.19999516027286776,
            "cell_principal_stretches": [
              1.0092890679456081,
              1.0083476183419224,
              0.9952395751052519
            ],
            "cell_volume_ratio": 1.0128694757353456,
            "cell_rmsd_from_input_A": 0.09560235804405101
          },
          {
            "iteration": 4,
            "reduced_polarization": [
              0.38364770520474695,
              -0.38364774924159706,
              -0.4295305915345902
            ],
            "branch_aligned_reduced_polarization": [
              0.38364770520474695,
              -0.38364774924159706,
              -0.4295305915345902
            ],
            "target_residual": 0.1790017885109881,
            "energy_eV": -155.86938847276326,
            "max_atomic_step_A": 0.09673663417193175,
            "max_log_strain_component": 0.02,
            "step_scale": 0.9533243256497945,
            "strain_jacobian_refreshed": true,
            "strain_jacobian_frobenius_norm": 2.2716423369292653,
            "cell_principal_stretches": [
              1.0218884580450471,
              1.0122759281097218,
              0.9813495704790678
            ],
            "cell_volume_ratio": 1.0151404659034997,
            "cell_rmsd_from_input_A": 0.2817087092371665
          },
          {
            "iteration": 5,
            "reduced_polarization": [
              0.4802222783143769,
              -0.4802583231494413,
              -0.4992174432419754
            ],
            "branch_aligned_reduced_polarization": [
              0.4802222783143769,
              -0.4802583231494413,
              -0.4992174432419754
            ],
            "target_residual": 0.027955401535756583,
            "energy_eV": -153.38400442337706
          }
        ],
        "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": 0.027955401535756583,
        "parent_symmetrization_rmsd_A": 0.31090633976421395,
        "parent_cell_rmsd_A": 0.2817087092371665,
        "energy_eV": -153.38400442337706,
        "reduced_polarization": [
          0.4802222783143769,
          -0.4802583231494413,
          -0.4992174432419754
        ],
        "cartesian_polarization_e_A2": [
          0.005924803374508191,
          -0.0034148968032947807,
          -0.006489652249629318
        ],
        "ranking_score": 0.9372443201450188
      },
      "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,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43
        ],
        "endpoint_rmsd_A": 0.05966830967631687,
        "minimum_distance_A_by_image": [
          1.003873480837367,
          1.002749973891544,
          1.0017752486472822,
          1.0009497397557126,
          1.0002738166540224,
          0.9997477827442547,
          0.9993718747155003,
          0.9991462620130076,
          0.9990710464569723
        ],
        "minimum_distance_A": 0.9990710464569723,
        "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": [
          1093.8350995473998,
          1093.8350995473998,
          1093.8350995473998,
          1093.8350995473998,
          1093.8350995473998,
          1093.8350995473998,
          1093.8350995473998,
          1093.8350995473998,
          1093.8350995473998
        ],
        "cell_deformation_log_strain_norm": 0.0
      },
      "parent_reduced_polarization": [
        -1.0137771018412104e-15,
        -2.0064954137464963e-15,
        1.518932107780491e-15
      ],
      "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": [
          -163.43431370062194,
          -163.44175852900386,
          -163.44767379492635,
          -163.45228685524748,
          -163.45578823403693,
          -163.4583383049635,
          -163.4600647528872,
          -163.461061990391,
          -163.4613879255464
        ],
        "cartesian_polarizations_e_A2": [
          [
            1.5615853669481896e-14,
            -7.419942832876565e-15,
            -3.9918524512040944e-05
          ],
          [
            1.2837734887459836e-14,
            -6.0646093131485804e-15,
            -3.6574541293920174e-05
          ],
          [
            1.0482354271696238e-14,
            -4.9305735915209555e-15,
            -3.267159827775851e-05
          ],
          [
            8.433292440616071e-15,
            -3.9505919908688094e-15,
            -2.8213317666672476e-05
          ],
          [
            6.603446454218706e-15,
            -3.110481587017514e-15,
            -2.3244588811176008e-05
          ],
          [
            4.9445387082941844e-15,
            -2.334315743014529e-15,
            -1.78401145976646e-05
          ],
          [
            3.281059124454716e-15,
            -1.5589368721415375e-15,
            -1.2092134930172858e-05
          ],
          [
            1.6329844738811838e-15,
            -7.584337019907549e-16,
            -6.106733589627499e-06
          ],
          [
            -8.895961102440136e-20,
            -1.4681392256915443e-17,
            2.053558918635678e-17
          ]
        ],
        "raw_reduced_polarization": [
          [
            1.341238839128075e-12,
            -1.0140782974731303e-12,
            -0.002952607204318472
          ],
          [
            1.1050395047343143e-12,
            -8.288458315160865e-13,
            -0.002705266676039046
          ],
          [
            9.037527619987582e-13,
            -6.738579778676209e-13,
            -0.002416582216670129
          ],
          [
            7.281943935487085e-13,
            -5.399245911114519e-13,
            -0.0020868217455085416
          ],
          [
            5.690241606851989e-13,
            -4.2510730111129337e-13,
            -0.0017193055410802266
          ],
          [
            4.2571639131143325e-13,
            -3.190292685210878e-13,
            -0.0013195590651413711
          ],
          [
            2.818137258611909e-13,
            -2.1305879098754455e-13,
            -0.0008944049196921082
          ],
          [
            1.414512345707488e-13,
            -1.0365459338220522e-13,
            -0.0004516896807182588
          ],
          [
            -1.0137771018412104e-15,
            -2.0064954137464963e-15,
            1.518932107780491e-15
          ]
        ],
        "unwrapped_reduced_polarization": [
          [
            1.341238839128075e-12,
            -1.0140782974731303e-12,
            -0.002952607204318472
          ],
          [
            1.1050395047343143e-12,
            -8.288458315160865e-13,
            -0.002705266676039046
          ],
          [
            9.037527619987582e-13,
            -6.738579778676209e-13,
            -0.002416582216670129
          ],
          [
            7.281943935487085e-13,
            -5.399245911114519e-13,
            -0.0020868217455085416
          ],
          [
            5.690241606851989e-13,
            -4.2510730111129337e-13,
            -0.0017193055410802266
          ],
          [
            4.2571639131143325e-13,
            -3.190292685210878e-13,
            -0.0013195590651413711
          ],
          [
            2.818137258611909e-13,
            -2.1305879098754455e-13,
            -0.0008944049196921082
          ],
          [
            1.414512345707488e-13,
            -1.0365459338220522e-13,
            -0.0004516896807182588
          ],
          [
            -1.013777101841219e-15,
            -2.0064954137464904e-15,
            1.5189130335435674e-15
          ]
        ],
        "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": [
          [
            1.3412604360496516e-12,
            -1.014077710692618e-12,
            -0.002952607204318447
          ],
          [
            1.1050049764094183e-12,
            -8.288369990339106e-13,
            -0.002705266676039042
          ],
          [
            9.037215420448774e-13,
            -6.738498647962388e-13,
            -0.0024165822166701267
          ],
          [
            7.281952818516402e-13,
            -5.399014568752136e-13,
            -0.0020868217455085603
          ],
          [
            5.689893001203927e-13,
            -4.2510439612897244e-13,
            -0.0017193055410802405
          ],
          [
            4.2577052994374753e-13,
            -3.1902258612603873e-13,
            -0.0013195590651413625
          ],
          [
            2.8177460364986473e-13,
            -2.1305179842556754e-13,
            -0.0008944049196921156
          ],
          [
            1.4144241333724494e-13,
            -1.0363931934875836e-13,
            -0.0004516896807182369
          ],
          [
            -9.992007221626409e-16,
            -1.9984014443252818e-15,
            1.5543122344752192e-15
          ]
        ]
      },
      "reflected": {
        "reached": true,
        "construction": "reflect_displacements_about_reconstructed_parent",
        "energies_eV": [
          -163.4613879255464,
          -163.46106199039102,
          -163.46006475288726,
          -163.45833830496346,
          -163.45578823403693,
          -163.4522868552475,
          -163.44767379492637,
          -163.4417585290039,
          -163.43431370062189
        ],
        "cartesian_polarizations_e_A2": [
          [
            3.814638145020134e-18,
            -2.821393595220912e-17,
            9.831960008482371e-18
          ],
          [
            -1.6492427883015082e-15,
            7.81673306186249e-16,
            6.106733589611411e-06
          ],
          [
            -3.296461716026156e-15,
            1.520375911258958e-15,
            1.2092134930155401e-05
          ],
          [
            -4.921747618354833e-15,
            2.3269764318465893e-15,
            1.7840114597641613e-05
          ],
          [
            -6.643099957680693e-15,
            3.0813855613094257e-15,
            2.324458881111549e-05
          ],
          [
            -8.460290005276832e-15,
            3.942005970533717e-15,
            2.8213317666653466e-05
          ],
          [
            -1.0503595468078231e-14,
            4.9069354400597515e-15,
            3.267159827776612e-05
          ],
          [
            -1.2829677943725006e-14,
            6.034139026003763e-15,
            3.657454129390835e-05
          ],
          [
            -1.5631180065380928e-14,
            7.442927037497985e-15,
            3.991852451203002e-05
          ]
        ],
        "raw_reduced_polarization": [
          [
            -1.476492606813798e-15,
            -3.855978513562239e-15,
            7.272291826532725e-16
          ],
          [
            -1.4178748331982786e-13,
            1.0683073352065689e-13,
            0.00045168968071706883
          ],
          [
            -2.86271812540317e-13,
            2.0778869195289008e-13,
            0.0008944049196908169
          ],
          [
            -4.2352038816038216e-13,
            3.1802621009578127e-13,
            0.0013195590651396707
          ],
          [
            -5.757057799104444e-13,
            4.211307680196154e-13,
            0.0017193055410757501
          ],
          [
            -7.319765232716355e-13,
            5.38751145833019e-13,
            0.0020868217455071356
          ],
          [
            -9.078821554972248e-13,
            6.706273685584793e-13,
            0.002416582216670692
          ],
          [
            -1.1061680689358236e-12,
            8.246814790935282e-13,
            0.002705266676038171
          ],
          [
            -1.3414822394995524e-12,
            1.0172195323338616e-12,
            0.0029526072043176647
          ]
        ],
        "unwrapped_reduced_polarization": [
          [
            -1.476492606813798e-15,
            -3.855978513562239e-15,
            7.272291826532725e-16
          ],
          [
            -1.4178748331982786e-13,
            1.068307335206569e-13,
            0.00045168968071706883
          ],
          [
            -2.86271812540317e-13,
            2.0778869195289008e-13,
            0.0008944049196908169
          ],
          [
            -4.2352038816038216e-13,
            3.1802621009578127e-13,
            0.0013195590651396707
          ],
          [
            -5.757057799104444e-13,
            4.211307680196154e-13,
            0.0017193055410757501
          ],
          [
            -7.319765232716355e-13,
            5.38751145833019e-13,
            0.0020868217455071356
          ],
          [
            -9.078821554972248e-13,
            6.706273685584793e-13,
            0.002416582216670692
          ],
          [
            -1.1061680689358236e-12,
            8.246814790935282e-13,
            0.002705266676038171
          ],
          [
            -1.3414822394995524e-12,
            1.0172195323338616e-12,
            0.0029526072043176647
          ]
        ],
        "gauge_integer_shift": [
          0,
          0,
          0
        ],
        "expected_opposite_endpoint_reduced_polarization": [
          -1.3432663933317577e-12,
          1.0100653066456372e-12,
          0.0029526072043215106
        ],
        "actual_opposite_endpoint_branch_residual": 8.316066259923764e-15
      },
      "pnp_branch": {
        "construction": "incoming_path_concatenated_with_parent_reflection",
        "reduced_polarization": [
          [
            1.341238839128075e-12,
            -1.0140782974731303e-12,
            -0.002952607204318472
          ],
          [
            1.1050395047343143e-12,
            -8.288458315160865e-13,
            -0.002705266676039046
          ],
          [
            9.037527619987582e-13,
            -6.738579778676209e-13,
            -0.002416582216670129
          ],
          [
            7.281943935487085e-13,
            -5.399245911114519e-13,
            -0.0020868217455085416
          ],
          [
            5.690241606851989e-13,
            -4.2510730111129337e-13,
            -0.0017193055410802266
          ],
          [
            4.2571639131143325e-13,
            -3.190292685210878e-13,
            -0.0013195590651413711
          ],
          [
            2.818137258611909e-13,
            -2.1305879098754455e-13,
            -0.0008944049196921082
          ],
          [
            1.414512345707488e-13,
            -1.0365459338220522e-13,
            -0.0004516896807182588
          ],
          [
            -1.0137771018412104e-15,
            -2.0064954137464963e-15,
            1.518932107780491e-15
          ],
          [
            -1.4178748331982786e-13,
            1.0683073352065689e-13,
            0.00045168968071706883
          ],
          [
            -2.86271812540317e-13,
            2.0778869195289008e-13,
            0.0008944049196908169
          ],
          [
            -4.2352038816038216e-13,
            3.1802621009578127e-13,
            0.0013195590651396707
          ],
          [
            -5.757057799104444e-13,
            4.211307680196154e-13,
            0.0017193055410757501
          ],
          [
            -7.319765232716355e-13,
            5.38751145833019e-13,
            0.0020868217455071356
          ],
          [
            -9.078821554972248e-13,
            6.706273685584793e-13,
            0.002416582216670692
          ],
          [
            -1.1061680689358236e-12,
            8.246814790935282e-13,
            0.002705266676038171
          ],
          [
            -1.3414822394995524e-12,
            1.0172195323338616e-12,
            0.0029526072043176647
          ]
        ],
        "unwrapped_reduced_polarization": [
          [
            1.341238839128075e-12,
            -1.0140782974731303e-12,
            -0.002952607204318472
          ],
          [
            1.1050395047343143e-12,
            -8.288458315160865e-13,
            -0.002705266676039046
          ],
          [
            9.037527619987582e-13,
            -6.738579778676209e-13,
            -0.002416582216670129
          ],
          [
            7.281943935487085e-13,
            -5.399245911114519e-13,
            -0.0020868217455085416
          ],
          [
            5.690241606851989e-13,
            -4.2510730111129337e-13,
            -0.0017193055410802266
          ],
          [
            4.2571639131143325e-13,
            -3.190292685210878e-13,
            -0.0013195590651413711
          ],
          [
            2.818137258611909e-13,
            -2.1305879098754455e-13,
            -0.0008944049196921082
          ],
          [
            1.414512345707488e-13,
            -1.0365459338220522e-13,
            -0.0004516896807182588
          ],
          [
            -1.013777101841219e-15,
            -2.0064954137464904e-15,
            1.5189130335435674e-15
          ],
          [
            -1.4178748331982786e-13,
            1.0683073352065689e-13,
            0.00045168968071706883
          ],
          [
            -2.86271812540317e-13,
            2.0778869195289008e-13,
            0.0008944049196908169
          ],
          [
            -4.2352038816038216e-13,
            3.1802621009578127e-13,
            0.0013195590651396707
          ],
          [
            -5.757057799104444e-13,
            4.211307680196154e-13,
            0.0017193055410757501
          ],
          [
            -7.319765232716355e-13,
            5.38751145833019e-13,
            0.0020868217455071356
          ],
          [
            -9.078821554972248e-13,
            6.706273685584793e-13,
            0.002416582216670692
          ],
          [
            -1.1061680689358236e-12,
            8.246814790935282e-13,
            0.002705266676038171
          ],
          [
            -1.3414822394995524e-12,
            1.0172195323338616e-12,
            0.0029526072043176647
          ]
        ],
        "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": [
          [
            1.3412604360496516e-12,
            -1.014077710692618e-12,
            -0.002952607204318447
          ],
          [
            1.1050049764094183e-12,
            -8.288369990339106e-13,
            -0.002705266676039042
          ],
          [
            9.037215420448774e-13,
            -6.738498647962388e-13,
            -0.0024165822166701267
          ],
          [
            7.281952818516402e-13,
            -5.399014568752136e-13,
            -0.0020868217455085603
          ],
          [
            5.689893001203927e-13,
            -4.2510439612897244e-13,
            -0.0017193055410802405
          ],
          [
            4.2577052994374753e-13,
            -3.1902258612603873e-13,
            -0.0013195590651413625
          ],
          [
            2.8177460364986473e-13,
            -2.1305179842556754e-13,
            -0.0008944049196921156
          ],
          [
            1.4144241333724494e-13,
            -1.0363931934875836e-13,
            -0.0004516896807182369
          ],
          [
            -9.992007221626409e-16,
            -1.9984014443252818e-15,
            1.5543122344752192e-15
          ],
          [
            -1.417754802446325e-13,
            1.0680345496894006e-13,
            0.00045168968071707116
          ],
          [
            -2.862710068995966e-13,
            2.078337502098293e-13,
            0.0008944049196908388
          ],
          [
            -4.2349457274326596e-13,
            3.1807889655510735e-13,
            0.0013195590651396971
          ],
          [
            -5.757061494193749e-13,
            4.211075932403219e-13,
            0.0017193055410757996
          ],
          [
            -7.319700401353657e-13,
            5.387912338505885e-13,
            0.002086821745507117
          ],
          [
            -9.078848783872218e-13,
            6.705747068735946e-13,
            0.0024165822166707374
          ],
          [
            -1.1061707105852747e-12,
            8.246736626915663e-13,
            0.0027052666760382094
          ],
          [
            -1.3414824806545766e-12,
            1.0171863351615684e-12,
            0.00295260720431767
          ]
        ]
      },
      "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": "P6_3/mmc",
        "spacegroup_number": 194,
        "pointgroup": "6/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": 2.351588498104322e-15,
        "parent_symmetrization_rmsd_A": 0.05966830967631687,
        "parent_cell_rmsd_A": 0.0,
        "energy_eV": -163.46138792554643,
        "reduced_polarization": [
          -6.730439816806778e-16,
          -2.2527340104778465e-15,
          4.6580480636844096e-17
        ],
        "cartesian_polarization_e_A2": [
          3.830067464742115e-18,
          -1.648310354049883e-17,
          6.297566623033781e-19
        ],
        "ranking_score": 0.05966830967632158
      }
    }
  ],
  "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": 33,
      "energy_polarization": 94
    },
    "model_evaluations_for_recovery_and_path_properties": {
      "total": 152,
      "full_response": 58,
      "energy_polarization": 94
    },
    "elapsed_seconds": 711.6011639419594
  }
}
