{
  "schema": "ferrofinder.endpoint_parent_recovery.v4_variable_cell",
  "status": "complete",
  "input_atom_count": 16,
  "input_formula": "Cu6P2S8",
  "input_spacegroup": "Pmn2_1",
  "input_pointgroup": "mm2",
  "input_is_polar_point_group": true,
  "input_energy_eV": -71.56112223715681,
  "input_cartesian_polarization_e_A2": [
    -5.374988204662451e-18,
    -3.373408270410776e-18,
    0.0008901507644135183
  ],
  "input_reduced_polarization": [
    -2.0687147883629147e-16,
    -1.4892931641073118e-16,
    0.040996773190527414
  ],
  "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": "Pmmn",
      "spacegroup_number": 59,
      "pointgroup": "mmm",
      "has_inversion": true,
      "is_polar_point_group": false,
      "nonpolar_parent_hypothesis": true,
      "symmetry_tolerance_A": null,
      "target_reduced_polarization": [
        0.0,
        0.0,
        0.0
      ],
      "formal_class": [
        0.0,
        0.0,
        0.0
      ],
      "target_residual": 2.7508092831905584e-16,
      "parent_symmetrization_rmsd_A": 0.5792381660813488,
      "parent_cell_rmsd_A": 0.0,
      "energy_eV": -66.48204051043321,
      "reduced_polarization": [
        -1.369392724930481e-16,
        2.168235635979763e-16,
        9.952233439094262e-17
      ],
      "cartesian_polarization_e_A2": [
        -3.557991553720483e-18,
        4.911285570156865e-18,
        2.1608988986183104e-18
      ],
      "ranking_score": 0.5792381660813494
    },
    {
      "candidate_id": "inversion_parent_endpoint_01",
      "source": "same_species_inversion_center_projection_from_endpoint",
      "spacegroup": "Immm",
      "spacegroup_number": 71,
      "pointgroup": "mmm",
      "has_inversion": true,
      "is_polar_point_group": false,
      "nonpolar_parent_hypothesis": true,
      "symmetry_tolerance_A": null,
      "target_reduced_polarization": [
        0.0,
        0.0,
        0.0
      ],
      "formal_class": [
        0.0,
        0.0,
        0.0
      ],
      "target_residual": 4.161935061396696e-16,
      "parent_symmetrization_rmsd_A": 0.7926387972689523,
      "parent_cell_rmsd_A": 0.0,
      "energy_eV": -48.10880020979102,
      "reduced_polarization": [
        4.1508287209511187e-16,
        -3.02611423322064e-17,
        2.739910738351969e-18
      ],
      "cartesian_polarization_e_A2": [
        1.0784790411993918e-17,
        -6.854472327933619e-19,
        5.949086838698674e-20
      ],
      "ranking_score": 0.792638797268953
    },
    {
      "candidate_id": "inversion_parent_endpoint_02",
      "source": "same_species_inversion_center_projection_from_endpoint",
      "spacegroup": "P2_1/c",
      "spacegroup_number": 14,
      "pointgroup": "2/m",
      "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": 6.051288961748712e-15,
      "parent_symmetrization_rmsd_A": 0.8595411151375608,
      "parent_cell_rmsd_A": 0.0,
      "energy_eV": -51.94301269427437,
      "reduced_polarization": [
        -4.009612385883711e-15,
        2.2656967327485503e-15,
        -3.9252674977334074e-15
      ],
      "cartesian_polarization_e_A2": [
        -1.0417878482150925e-16,
        5.1320453760881584e-17,
        -8.522816777302518e-17
      ],
      "ranking_score": 0.8595411151375729
    },
    {
      "candidate_id": "bec_projection_00",
      "source": "MACEField_BEC_backprojection",
      "spacegroup": "Pmn2_1",
      "spacegroup_number": 31,
      "pointgroup": "mm2",
      "has_inversion": false,
      "is_polar_point_group": true,
      "nonpolar_parent_hypothesis": false,
      "symmetry_tolerance_A": null,
      "target_reduced_polarization": [
        0.0,
        0.0,
        0.0
      ],
      "formal_class": [
        0.0,
        0.0,
        0.0
      ],
      "target_residual": 0.0003720880816403982,
      "parent_symmetrization_rmsd_A": 0.00954626563974272,
      "parent_cell_rmsd_A": 0.011826506675443191,
      "energy_eV": -71.55029590131045,
      "reduced_polarization": [
        9.249846195496448e-17,
        2.609164821147439e-16,
        0.0003720880816403982
      ],
      "cartesian_polarization_e_A2": [
        2.3944567901974514e-18,
        5.9069378915539714e-18,
        8.100544316049577e-06
      ],
      "ranking_score": 0.5132470684718843
    },
    {
      "candidate_id": "inversion_parent_bec_00_00",
      "source": "same_species_inversion_center_projection_after_BEC",
      "spacegroup": "Pmmn",
      "spacegroup_number": 59,
      "pointgroup": "mmm",
      "has_inversion": true,
      "is_polar_point_group": false,
      "nonpolar_parent_hypothesis": true,
      "symmetry_tolerance_A": null,
      "target_reduced_polarization": [
        0.0,
        0.0,
        0.0
      ],
      "formal_class": [
        0.0,
        0.0,
        0.0
      ],
      "target_residual": 1.199506057971514e-15,
      "parent_symmetrization_rmsd_A": 0.5792392554337797,
      "parent_cell_rmsd_A": 0.011826506675443191,
      "energy_eV": -66.4305978844792,
      "reduced_polarization": [
        -1.086185796285265e-17,
        1.1283217585010908e-15,
        -4.069235953406512e-16
      ],
      "cartesian_polarization_e_A2": [
        -2.820059152040541e-19,
        2.5538819707600994e-17,
        -8.85893093584453e-18
      ],
      "ranking_score": 0.582195882102643
    },
    {
      "candidate_id": "inversion_parent_bec_00_01",
      "source": "same_species_inversion_center_projection_after_BEC",
      "spacegroup": "Immm",
      "spacegroup_number": 71,
      "pointgroup": "mmm",
      "has_inversion": true,
      "is_polar_point_group": false,
      "nonpolar_parent_hypothesis": true,
      "symmetry_tolerance_A": null,
      "target_reduced_polarization": [
        0.0,
        0.0,
        0.0
      ],
      "formal_class": [
        0.0,
        0.0,
        0.0
      ],
      "target_residual": 1.126506992813394e-15,
      "parent_symmetrization_rmsd_A": 0.792639200862699,
      "parent_cell_rmsd_A": 0.011826506675443191,
      "energy_eV": -47.84033006587714,
      "reduced_polarization": [
        2.6524365002958374e-16,
        -5.364627133736166e-16,
        -9.543959179168132e-16
      ],
      "cartesian_polarization_e_A2": [
        6.886508600506534e-18,
        -1.2142480115689423e-17,
        -2.0777678215486766e-17
      ],
      "ranking_score": 0.795595827531562
    },
    {
      "candidate_id": "bec_projection_01",
      "source": "MACEField_BEC_backprojection",
      "spacegroup": "Pmn2_1",
      "spacegroup_number": 31,
      "pointgroup": "mm2",
      "has_inversion": false,
      "is_polar_point_group": true,
      "nonpolar_parent_hypothesis": false,
      "symmetry_tolerance_A": null,
      "target_reduced_polarization": [
        0.0,
        0.0,
        0.5
      ],
      "formal_class": [
        0.0,
        0.0,
        0.5
      ],
      "target_residual": 0.0002084771615703529,
      "parent_symmetrization_rmsd_A": 0.10416733119820958,
      "parent_cell_rmsd_A": 0.12588442988330883,
      "energy_eV": -69.05344517205475,
      "reduced_polarization": [
        -5.425665156046134e-16,
        -2.9481442694899633e-16,
        0.49979152283842965
      ],
      "cartesian_polarization_e_A2": [
        8.71124382582673e-17,
        -1.5824971611915482e-17,
        0.010548722841303
      ],
      "ranking_score": 0.6360553929921775
    },
    {
      "candidate_id": "bec_projection_02",
      "source": "MACEField_BEC_backprojection",
      "spacegroup": "Pc",
      "spacegroup_number": 7,
      "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": 4.6981838041873005e-06,
      "parent_symmetrization_rmsd_A": 0.1556518440972987,
      "parent_cell_rmsd_A": 0.31425115578329016,
      "energy_eV": -66.68268442529046,
      "reduced_polarization": [
        -0.49999530609009646,
        -4.8189673862920035e-15,
        -2.003518788613015e-07
      ],
      "cartesian_polarization_e_A2": [
        -0.013003498088688508,
        3.7647704314712794e-16,
        0.0006434420981983513
      ],
      "ranking_score": 0.7342240294107296
    },
    {
      "candidate_id": "bec_projection_03",
      "source": "MACEField_BEC_backprojection",
      "spacegroup": "Pm",
      "spacegroup_number": 6,
      "pointgroup": "m",
      "has_inversion": false,
      "is_polar_point_group": true,
      "nonpolar_parent_hypothesis": false,
      "symmetry_tolerance_A": null,
      "target_reduced_polarization": [
        0.0,
        -0.5,
        0.0
      ],
      "formal_class": [
        0.0,
        0.5,
        0.0
      ],
      "target_residual": 0.00012802194707714495,
      "parent_symmetrization_rmsd_A": 0.13070896221844655,
      "parent_cell_rmsd_A": 0.2420811371083806,
      "energy_eV": -68.15984227214989,
      "reduced_polarization": [
        -2.9936562771881026e-15,
        -0.49987981341160187,
        4.409991953101224e-05
      ],
      "cartesian_polarization_e_A2": [
        -2.720207165881972e-16,
        -0.011330353627577127,
        0.0004966805269377875
      ],
      "ranking_score": 0.691485290389696
    },
    {
      "candidate_id": "bec_projection_04",
      "source": "MACEField_BEC_backprojection",
      "spacegroup": "Pc",
      "spacegroup_number": 7,
      "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": 8.505005309473731e-05,
      "parent_symmetrization_rmsd_A": 0.20179413299838364,
      "parent_cell_rmsd_A": 0.40904965082687,
      "energy_eV": -64.39080187692653,
      "reduced_polarization": [
        -0.49994792642215036,
        6.0771345136468e-15,
        0.49993275526770553
      ],
      "cartesian_polarization_e_A2": [
        -0.013791319250346922,
        6.807743487485428e-16,
        0.011312129937023454
      ],
      "ranking_score": 0.8042266458112906
    },
    {
      "candidate_id": "bec_projection_05",
      "source": "MACEField_BEC_backprojection",
      "spacegroup": "Pm",
      "spacegroup_number": 6,
      "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": 0.0009665699651333634,
      "parent_symmetrization_rmsd_A": 0.16829671426037562,
      "parent_cell_rmsd_A": 0.2923562578143891,
      "energy_eV": -66.47923922535111,
      "reduced_polarization": [
        4.375207505371203e-16,
        -0.49916215010342385,
        0.4995180611570902
      ],
      "cartesian_polarization_e_A2": [
        1.6905621810657147e-16,
        -0.011923664602709792,
        0.011067384220358575
      ],
      "ranking_score": 0.7433189186442396
    },
    {
      "candidate_id": "bec_projection_06",
      "source": "MACEField_BEC_backprojection",
      "spacegroup": "P1",
      "spacegroup_number": 1,
      "pointgroup": "1",
      "has_inversion": false,
      "is_polar_point_group": true,
      "nonpolar_parent_hypothesis": false,
      "symmetry_tolerance_A": null,
      "target_reduced_polarization": [
        -0.5,
        -0.5,
        0.0
      ],
      "formal_class": [
        0.5,
        0.5,
        0.0
      ],
      "target_residual": 0.001866272670014885,
      "parent_symmetrization_rmsd_A": 0.2389025895204914,
      "parent_cell_rmsd_A": 0.5100294135093166,
      "energy_eV": -58.637366436334275,
      "reduced_polarization": [
        -0.4983861323337616,
        -0.49974576456367026,
        -0.0009020915572318421
      ],
      "cartesian_polarization_e_A2": [
        -0.012995545719622014,
        -0.01134328995808172,
        0.0014374607883581932
      ],
      "ranking_score": 0.8701424882378503
    },
    {
      "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": 0.06902648931855342,
      "parent_symmetrization_rmsd_A": 0.2541196366918324,
      "parent_cell_rmsd_A": 0.4478045804974631,
      "energy_eV": -60.64096028526866,
      "reduced_polarization": [
        -0.4580042762787048,
        -0.45278428200407084,
        0.4722206661185351
      ],
      "cartesian_polarization_e_A2": [
        -0.012826397318396967,
        -0.01100406998094474,
        0.011384663627999128
      ],
      "ranking_score": 1.004123760453305
    }
  ],
  "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": [
              -2.0687147883629147e-16,
              -1.4892931641073118e-16,
              0.040996773190527414
            ],
            "branch_aligned_reduced_polarization": [
              -2.0687147883629147e-16,
              -1.4892931641073118e-16,
              0.040996773190527414
            ],
            "target_residual": 0.040996773190527414,
            "energy_eV": -71.56112223715681,
            "max_atomic_step_A": 0.013876051045318959,
            "max_log_strain_component": 0.002070250945252839,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 3.790371481512873,
            "cell_principal_stretches": [
              1.002072395394335,
              0.9986738987508189,
              0.9986694199013131
            ],
            "cell_volume_ratio": 0.9994119764929168,
            "cell_rmsd_from_input_A": 0.011826506675443191
          },
          {
            "iteration": 1,
            "reduced_polarization": [
              9.249846195496448e-17,
              2.609164821147439e-16,
              0.0003720880816403982
            ],
            "branch_aligned_reduced_polarization": [
              9.249846195496448e-17,
              2.609164821147439e-16,
              0.0003720880816403982
            ],
            "target_residual": 0.0003720880816403982,
            "energy_eV": -71.55029590131045
          }
        ],
        "iterations": 1
      },
      "parent": {
        "candidate_id": "bec_projection_00",
        "source": "MACEField_BEC_backprojection",
        "spacegroup": "Pmn2_1",
        "spacegroup_number": 31,
        "pointgroup": "mm2",
        "has_inversion": false,
        "is_polar_point_group": true,
        "nonpolar_parent_hypothesis": false,
        "symmetry_tolerance_A": null,
        "target_reduced_polarization": [
          0.0,
          0.0,
          0.0
        ],
        "formal_class": [
          0.0,
          0.0,
          0.0
        ],
        "target_residual": 0.0003720880816403982,
        "parent_symmetrization_rmsd_A": 0.00954626563974272,
        "parent_cell_rmsd_A": 0.011826506675443191,
        "energy_eV": -71.55029590131045,
        "reduced_polarization": [
          9.249846195496448e-17,
          2.609164821147439e-16,
          0.0003720880816403982
        ],
        "cartesian_polarization_e_A2": [
          2.3944567901974514e-18,
          5.9069378915539714e-18,
          8.100544316049577e-06
        ],
        "ranking_score": 0.5132470684718843
      },
      "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": [
          -71.56112223715681,
          -71.56112455013827,
          -71.56073056025221,
          -71.55994488462156,
          -71.55877204058704,
          -71.55721644725729,
          -71.5552824270716,
          -71.55297420589903,
          -71.55029590131042
        ],
        "cartesian_polarizations_e_A2": [
          [
            1.8106320944940367e-18,
            2.530056202808082e-18,
            0.0008901507644135293
          ],
          [
            1.9862729318817165e-17,
            2.2325666743321777e-18,
            0.0007794282283476062
          ],
          [
            3.049883182820016e-18,
            2.0044961218953355e-17,
            0.0006688333981947024
          ],
          [
            -9.294546513215926e-19,
            8.336141316254394e-18,
            0.00055836919585978
          ],
          [
            -6.139881710852057e-17,
            1.2008896002816629e-17,
            0.0004480384138154751
          ],
          [
            6.089061830876245e-18,
            4.4763721667794295e-17,
            0.00033784371048681673
          ],
          [
            1.516727648696609e-17,
            -3.126742594636578e-18,
            0.00022778760545587195
          ],
          [
            5.454196152956656e-17,
            -3.474413883837907e-18,
            0.00011787247447967213
          ],
          [
            1.0179892950342255e-17,
            4.373119565091637e-17,
            8.100544315955153e-06
          ]
        ],
        "raw_reduced_polarization": [
          [
            6.968724855833542e-17,
            1.116969873080484e-16,
            0.04099677319052791
          ],
          [
            7.678303518828034e-16,
            9.714731168675003e-17,
            0.035885410448873646
          ],
          [
            1.230448482484273e-16,
            8.826632709104176e-16,
            0.030783317403786477
          ],
          [
            -2.8721063463782215e-17,
            3.650639190175793e-16,
            0.02569062094404217
          ],
          [
            -2.356429768147829e-15,
            5.27089115047087e-16,
            0.02060744183117533
          ],
          [
            2.415828531822124e-16,
            1.9740553751211497e-15,
            0.015533894497306662
          ],
          [
            5.898401263568045e-16,
            -1.4061361268182085e-16,
            0.010470086835106454
          ],
          [
            2.1040425222431557e-15,
            -1.5499534574031498e-16,
            0.005416119979607491
          ],
          [
            3.923655824341566e-16,
            1.9320169291076133e-15,
            0.00037208808163606094
          ]
        ],
        "unwrapped_reduced_polarization": [
          [
            6.968724855833542e-17,
            1.116969873080484e-16,
            0.04099677319052791
          ],
          [
            7.678303518828034e-16,
            9.714731168675003e-17,
            0.035885410448873646
          ],
          [
            1.2304484824842729e-16,
            8.826632709104175e-16,
            0.030783317403786477
          ],
          [
            -2.8721063463782215e-17,
            3.650639190175793e-16,
            0.02569062094404217
          ],
          [
            -2.356429768147829e-15,
            5.27089115047087e-16,
            0.02060744183117533
          ],
          [
            2.415828531822126e-16,
            1.9740553751211497e-15,
            0.015533894497306662
          ],
          [
            5.898401263568045e-16,
            -1.4061361268182087e-16,
            0.010470086835106454
          ],
          [
            2.1040425222431557e-15,
            -1.5499534574031498e-16,
            0.005416119979607491
          ],
          [
            3.9236558243415665e-16,
            1.9320169291076133e-15,
            0.0003720880816360612
          ]
        ],
        "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": [
          [
            1.1102230246251565e-16,
            1.1102230246251565e-16,
            0.04099677319052786
          ],
          [
            7.771561172376096e-16,
            1.1102230246251565e-16,
            0.03588541044887361
          ],
          [
            1.1102230246251565e-16,
            8.881784197001252e-16,
            0.03078331740378648
          ],
          [
            -5.551115123125783e-17,
            3.3306690738754696e-16,
            0.025690620944042175
          ],
          [
            -2.3314683517128287e-15,
            5.551115123125783e-16,
            0.020607441831175355
          ],
          [
            2.220446049250313e-16,
            1.9984014443252818e-15,
            0.015533894497306688
          ],
          [
            5.551115123125783e-16,
            -1.6653345369377348e-16,
            0.010470086835106418
          ],
          [
            2.1094237467877974e-15,
            -1.6653345369377348e-16,
            0.005416119979607448
          ],
          [
            4.440892098500626e-16,
            1.887379141862766e-15,
            0.0003720880816360239
          ]
        ]
      },
      "reflected": {
        "reached": true,
        "construction": "reflect_displacements_about_reconstructed_parent",
        "energies_eV": [
          -71.55029590131042,
          -71.5479082859527,
          -71.5453286395949,
          -71.54255853519463,
          -71.53959952148514,
          -71.5364531237165,
          -71.53312084439004,
          -71.52960416398571,
          -71.52590454168269
        ],
        "cartesian_polarizations_e_A2": [
          [
            1.1988552218944449e-17,
            2.3776665966843294e-17,
            8.100544315994938e-06
          ],
          [
            9.735546210570723e-18,
            4.51673804898928e-18,
            -6.606460816621826e-05
          ],
          [
            2.979419740221812e-17,
            4.049876122576901e-17,
            -0.00013996865781231157
          ],
          [
            9.793027455514523e-17,
            8.635130343898234e-18,
            -0.00021361323420235006
          ],
          [
            5.148272744587291e-17,
            4.029431220779795e-17,
            -0.00028700004363217647
          ],
          [
            1.2053373431680923e-16,
            3.0268132160209405e-18,
            -0.0003601308699677875
          ],
          [
            1.3266397648401935e-16,
            2.7537013555740378e-17,
            -0.000433007575506038
          ],
          [
            1.3540323497213706e-16,
            8.533365955225213e-18,
            -0.0005056321018392126
          ],
          [
            1.241855793398804e-16,
            1.2848716794652808e-17,
            -0.000578006470720801
          ]
        ],
        "raw_reduced_polarization": [
          [
            4.62028660474691e-16,
            1.0504127562846031e-15,
            0.0003720880816378884
          ],
          [
            3.729949602379602e-16,
            2.003790103107281e-16,
            -0.003035601363367511
          ],
          [
            1.1438135336118416e-15,
            1.7904660152911544e-15,
            -0.006433554620126615
          ],
          [
            3.766370833935617e-15,
            3.833520743466746e-16,
            -0.009821835778876367
          ],
          [
            1.977354582954182e-15,
            1.7816699763349878e-15,
            -0.013200512550539209
          ],
          [
            4.635817149944872e-15,
            1.3563990410474016e-16,
            -0.016569656311975288
          ],
          [
            5.103242442734672e-15,
            1.2175126893088476e-15,
            -0.01992934215161025
          ],
          [
            5.209724977914348e-15,
            3.776906151490149e-16,
            -0.02327964891532601
          ],
          [
            4.779629921029012e-15,
            5.672454845644026e-16,
            -0.026620659252492393
          ]
        ],
        "unwrapped_reduced_polarization": [
          [
            4.62028660474691e-16,
            1.0504127562846031e-15,
            0.0003720880816378884
          ],
          [
            3.729949602379602e-16,
            2.0037901031072807e-16,
            -0.003035601363367511
          ],
          [
            1.1438135336118416e-15,
            1.7904660152911544e-15,
            -0.006433554620126615
          ],
          [
            3.766370833935617e-15,
            3.833520743466747e-16,
            -0.009821835778876367
          ],
          [
            1.977354582954182e-15,
            1.7816699763349878e-15,
            -0.013200512550539209
          ],
          [
            4.635817149944872e-15,
            1.356399041047401e-16,
            -0.016569656311975288
          ],
          [
            5.103242442734672e-15,
            1.2175126893088476e-15,
            -0.01992934215161025
          ],
          [
            5.209724977914348e-15,
            3.7769061514901495e-16,
            -0.02327964891532601
          ],
          [
            4.779629921029012e-15,
            5.672454845644026e-16,
            -0.026620659252492393
          ]
        ],
        "gauge_integer_shift": [
          0,
          0,
          0
        ],
        "expected_opposite_endpoint_reduced_polarization": [
          7.139161488242614e-16,
          3.749594947760252e-15,
          -0.04025061604205918
        ],
        "actual_opposite_endpoint_branch_residual": 0.013629956789566786
      },
      "pnp_branch": {
        "construction": "incoming_path_concatenated_with_parent_reflection",
        "reduced_polarization": [
          [
            6.968724855833542e-17,
            1.116969873080484e-16,
            0.04099677319052791
          ],
          [
            7.678303518828034e-16,
            9.714731168675003e-17,
            0.035885410448873646
          ],
          [
            1.230448482484273e-16,
            8.826632709104176e-16,
            0.030783317403786477
          ],
          [
            -2.8721063463782215e-17,
            3.650639190175793e-16,
            0.02569062094404217
          ],
          [
            -2.356429768147829e-15,
            5.27089115047087e-16,
            0.02060744183117533
          ],
          [
            2.415828531822124e-16,
            1.9740553751211497e-15,
            0.015533894497306662
          ],
          [
            5.898401263568045e-16,
            -1.4061361268182085e-16,
            0.010470086835106454
          ],
          [
            2.1040425222431557e-15,
            -1.5499534574031498e-16,
            0.005416119979607491
          ],
          [
            3.923655824341566e-16,
            1.9320169291076133e-15,
            0.00037208808163606094
          ],
          [
            3.729949602379602e-16,
            2.003790103107281e-16,
            -0.003035601363367511
          ],
          [
            1.1438135336118416e-15,
            1.7904660152911544e-15,
            -0.006433554620126615
          ],
          [
            3.766370833935617e-15,
            3.833520743466746e-16,
            -0.009821835778876367
          ],
          [
            1.977354582954182e-15,
            1.7816699763349878e-15,
            -0.013200512550539209
          ],
          [
            4.635817149944872e-15,
            1.3563990410474016e-16,
            -0.016569656311975288
          ],
          [
            5.103242442734672e-15,
            1.2175126893088476e-15,
            -0.01992934215161025
          ],
          [
            5.209724977914348e-15,
            3.776906151490149e-16,
            -0.02327964891532601
          ],
          [
            4.779629921029012e-15,
            5.672454845644026e-16,
            -0.026620659252492393
          ]
        ],
        "unwrapped_reduced_polarization": [
          [
            6.968724855833542e-17,
            1.116969873080484e-16,
            0.04099677319052791
          ],
          [
            7.678303518828034e-16,
            9.714731168675003e-17,
            0.035885410448873646
          ],
          [
            1.2304484824842729e-16,
            8.826632709104175e-16,
            0.030783317403786477
          ],
          [
            -2.8721063463782215e-17,
            3.650639190175793e-16,
            0.02569062094404217
          ],
          [
            -2.356429768147829e-15,
            5.27089115047087e-16,
            0.02060744183117533
          ],
          [
            2.415828531822126e-16,
            1.9740553751211497e-15,
            0.015533894497306662
          ],
          [
            5.898401263568045e-16,
            -1.4061361268182087e-16,
            0.010470086835106454
          ],
          [
            2.1040425222431557e-15,
            -1.5499534574031498e-16,
            0.005416119979607491
          ],
          [
            3.9236558243415665e-16,
            1.9320169291076133e-15,
            0.0003720880816360612
          ],
          [
            3.729949602379602e-16,
            2.0037901031072807e-16,
            -0.003035601363367511
          ],
          [
            1.1438135336118416e-15,
            1.7904660152911544e-15,
            -0.006433554620126615
          ],
          [
            3.766370833935617e-15,
            3.833520743466747e-16,
            -0.009821835778876367
          ],
          [
            1.977354582954182e-15,
            1.7816699763349878e-15,
            -0.013200512550539209
          ],
          [
            4.635817149944872e-15,
            1.356399041047401e-16,
            -0.016569656311975288
          ],
          [
            5.103242442734672e-15,
            1.2175126893088476e-15,
            -0.01992934215161025
          ],
          [
            5.209724977914348e-15,
            3.7769061514901495e-16,
            -0.02327964891532601
          ],
          [
            4.779629921029012e-15,
            5.672454845644026e-16,
            -0.026620659252492393
          ]
        ],
        "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": [
          [
            1.1102230246251565e-16,
            1.1102230246251565e-16,
            0.04099677319052786
          ],
          [
            7.771561172376096e-16,
            1.1102230246251565e-16,
            0.03588541044887361
          ],
          [
            1.1102230246251565e-16,
            8.881784197001252e-16,
            0.03078331740378648
          ],
          [
            -5.551115123125783e-17,
            3.3306690738754696e-16,
            0.025690620944042175
          ],
          [
            -2.3314683517128287e-15,
            5.551115123125783e-16,
            0.020607441831175355
          ],
          [
            2.220446049250313e-16,
            1.9984014443252818e-15,
            0.015533894497306688
          ],
          [
            5.551115123125783e-16,
            -1.6653345369377348e-16,
            0.010470086835106418
          ],
          [
            2.1094237467877974e-15,
            -1.6653345369377348e-16,
            0.005416119979607448
          ],
          [
            4.440892098500626e-16,
            1.887379141862766e-15,
            0.0003720880816360239
          ],
          [
            3.3306690738754696e-16,
            2.220446049250313e-16,
            -0.0030356013633675016
          ],
          [
            1.1102230246251565e-15,
            1.7763568394002505e-15,
            -0.006433554620126625
          ],
          [
            3.774758283725532e-15,
            3.3306690738754696e-16,
            -0.009821835778876353
          ],
          [
            1.9984014443252818e-15,
            1.7763568394002505e-15,
            -0.013200512550539223
          ],
          [
            4.6629367034256575e-15,
            1.1102230246251565e-16,
            -0.016569656311975267
          ],
          [
            5.10702591327572e-15,
            1.2212453270876722e-15,
            -0.01992934215161024
          ],
          [
            5.218048215738236e-15,
            3.3306690738754696e-16,
            -0.023279648915326023
          ],
          [
            4.773959005888173e-15,
            5.551115123125783e-16,
            -0.026620659252492407
          ]
        ]
      },
      "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": [
              -2.0687147883629147e-16,
              -1.4892931641073118e-16,
              0.040996773190527414
            ],
            "branch_aligned_reduced_polarization": [
              -2.0687147883629147e-16,
              -1.4892931641073118e-16,
              0.040996773190527414
            ],
            "target_residual": 0.4590032268094726,
            "energy_eV": -71.56112223715681,
            "max_atomic_step_A": 0.12,
            "max_log_strain_component": 0.017903516830470863,
            "step_scale": 0.7724125008139314,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 3.790371481512873,
            "cell_principal_stretches": [
              1.0115810574538866,
              1.0115418244674546,
              0.9822557989393071
            ],
            "cell_volume_ratio": 1.00509967852119,
            "cell_rmsd_from_input_A": 0.10217564768889975
          },
          {
            "iteration": 1,
            "reduced_polarization": [
              5.201920594429792e-16,
              -5.023990187479639e-15,
              0.4110272630913564
            ],
            "branch_aligned_reduced_polarization": [
              5.201920594429792e-16,
              -5.023990187479639e-15,
              0.4110272630913564
            ],
            "target_residual": 0.0889727369086436,
            "energy_eV": -70.1413334941173,
            "max_atomic_step_A": 0.030281617335835505,
            "max_log_strain_component": 0.003950628221488634,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 3.790371481512873,
            "cell_principal_stretches": [
              1.0141545672288461,
              1.0141065553783986,
              0.9783829266357483
            ],
            "cell_volume_ratio": 1.006228482340403,
            "cell_rmsd_from_input_A": 0.12470684231580843
          },
          {
            "iteration": 2,
            "reduced_polarization": [
              8.749053546894036e-17,
              -2.1908766003542787e-15,
              0.4956608088237668
            ],
            "branch_aligned_reduced_polarization": [
              8.749053546894036e-17,
              -2.1908766003542787e-15,
              0.4956608088237668
            ],
            "target_residual": 0.004339191176233215,
            "energy_eV": -69.11632523073769,
            "max_atomic_step_A": 0.0015094388304664683,
            "max_log_strain_component": 0.00020649058386785826,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 3.790371481512873,
            "cell_principal_stretches": [
              1.0142892587833332,
              1.0142407868632521,
              0.9781809206308678
            ],
            "cell_volume_ratio": 1.0062875172650916,
            "cell_rmsd_from_input_A": 0.12588442988330883
          },
          {
            "iteration": 3,
            "reduced_polarization": [
              -5.425665156046134e-16,
              -2.9481442694899633e-16,
              0.49979152283842965
            ],
            "branch_aligned_reduced_polarization": [
              -5.425665156046134e-16,
              -2.9481442694899633e-16,
              0.49979152283842965
            ],
            "target_residual": 0.0002084771615703529,
            "energy_eV": -69.05344517205475
          }
        ],
        "iterations": 3
      },
      "parent": {
        "candidate_id": "bec_projection_01",
        "source": "MACEField_BEC_backprojection",
        "spacegroup": "Pmn2_1",
        "spacegroup_number": 31,
        "pointgroup": "mm2",
        "has_inversion": false,
        "is_polar_point_group": true,
        "nonpolar_parent_hypothesis": false,
        "symmetry_tolerance_A": null,
        "target_reduced_polarization": [
          0.0,
          0.0,
          0.5
        ],
        "formal_class": [
          0.0,
          0.0,
          0.5
        ],
        "target_residual": 0.0002084771615703529,
        "parent_symmetrization_rmsd_A": 0.10416733119820958,
        "parent_cell_rmsd_A": 0.12588442988330883,
        "energy_eV": -69.05344517205475,
        "reduced_polarization": [
          -5.425665156046134e-16,
          -2.9481442694899633e-16,
          0.49979152283842965
        ],
        "cartesian_polarization_e_A2": [
          8.71124382582673e-17,
          -1.5824971611915482e-17,
          0.010548722841303
        ],
        "ranking_score": 0.6360553929921775
      },
      "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": [
              -2.0687147883629147e-16,
              -1.4892931641073118e-16,
              0.040996773190527414
            ],
            "branch_aligned_reduced_polarization": [
              -2.220446049250313e-16,
              -1.4892931641073118e-16,
              0.040996773190527414
            ],
            "target_residual": 0.5016779199965206,
            "energy_eV": -71.56112223715681,
            "max_atomic_step_A": 0.09302629987802989,
            "max_log_strain_component": 0.02,
            "step_scale": 0.43857028474434334,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 3.790371481512873,
            "cell_principal_stretches": [
              1.0203808200324422,
              0.9994181947479573,
              0.9803438499970492
            ],
            "cell_volume_ratio": 0.9997420677809818,
            "cell_rmsd_from_input_A": 0.12671695021930227
          },
          {
            "iteration": 1,
            "reduced_polarization": [
              -0.21937374039834745,
              -1.4063984119128785e-14,
              0.018558560360082625
            ],
            "branch_aligned_reduced_polarization": [
              -0.21937374039834745,
              -1.4063984119128785e-14,
              0.018558560360082625
            ],
            "target_residual": 0.28123925355585216,
            "energy_eV": -70.97373225689998,
            "max_atomic_step_A": 0.09586210858292392,
            "max_log_strain_component": 0.02,
            "step_scale": 0.7987353611695459,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 3.790371481512873,
            "cell_principal_stretches": [
              1.0409807460576597,
              0.9994369643614833,
              0.9609338176817647
            ],
            "cell_volume_ratio": 0.9997503902345308,
            "cell_rmsd_from_input_A": 0.2536335606354983
          },
          {
            "iteration": 2,
            "reduced_polarization": [
              -0.4310346601556579,
              -1.3756666697562576e-14,
              0.004317560764888128
            ],
            "branch_aligned_reduced_polarization": [
              -0.4310346601556579,
              -1.3756666697562576e-14,
              0.004317560764888128
            ],
            "target_residual": 0.06910035767493612,
            "energy_eV": -68.57393801900236,
            "max_atomic_step_A": 0.031358284842093874,
            "max_log_strain_component": 0.007897788580263868,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 3.790371481512873,
            "cell_principal_stretches": [
              1.0492100228056909,
              0.999512809608978,
              0.9533566397605145
            ],
            "cell_volume_ratio": 0.9997840191589734,
            "cell_rmsd_from_input_A": 0.30392705939883663
          },
          {
            "iteration": 3,
            "reduced_polarization": [
              -0.49020957189999403,
              -5.008807095504884e-15,
              0.0018642112647356207
            ],
            "branch_aligned_reduced_polarization": [
              -0.49020957189999403,
              -5.008807095504884e-15,
              0.0018642112647356207
            ],
            "target_residual": 0.009966331623067417,
            "energy_eV": -67.02576010931784,
            "max_atomic_step_A": 0.004473760810915581,
            "max_log_strain_component": 0.0014691116592770268,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 3.790371481512873,
            "cell_principal_stretches": [
              1.0507591982909772,
              0.9994909969173386,
              0.9519626350294134
            ],
            "cell_volume_ratio": 0.9997743478038879,
            "cell_rmsd_from_input_A": 0.3133060888272321
          },
          {
            "iteration": 4,
            "reduced_polarization": [
              -0.4985687647349069,
              -9.104419427090762e-16,
              0.0003885688008665291
            ],
            "branch_aligned_reduced_polarization": [
              -0.4985687647349069,
              -9.104419427090762e-16,
              0.0003885688008665291
            ],
            "target_residual": 0.0014830441992917602,
            "energy_eV": -66.73443013270884,
            "max_atomic_step_A": 0.0008356581617441253,
            "max_log_strain_component": 0.00014833064770824664,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": true,
            "strain_jacobian_frobenius_norm": 3.157272578747232,
            "cell_principal_stretches": [
              1.0509127383847348,
              0.9994714801930089,
              0.9518193191164723
            ],
            "cell_volume_ratio": 0.999750379811275,
            "cell_rmsd_from_input_A": 0.31425115578329016
          },
          {
            "iteration": 5,
            "reduced_polarization": [
              -0.49999530609009646,
              -4.8189673862920035e-15,
              -2.003518788613015e-07
            ],
            "branch_aligned_reduced_polarization": [
              -0.49999530609009646,
              -4.8189673862920035e-15,
              -2.003518788613015e-07
            ],
            "target_residual": 4.6981838041873005e-06,
            "energy_eV": -66.68268442529046
          }
        ],
        "iterations": 5
      },
      "parent": {
        "candidate_id": "bec_projection_02",
        "source": "MACEField_BEC_backprojection",
        "spacegroup": "Pc",
        "spacegroup_number": 7,
        "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": 4.6981838041873005e-06,
        "parent_symmetrization_rmsd_A": 0.1556518440972987,
        "parent_cell_rmsd_A": 0.31425115578329016,
        "energy_eV": -66.68268442529046,
        "reduced_polarization": [
          -0.49999530609009646,
          -4.8189673862920035e-15,
          -2.003518788613015e-07
        ],
        "cartesian_polarization_e_A2": [
          -0.013003498088688508,
          3.7647704314712794e-16,
          0.0006434420981983513
        ],
        "ranking_score": 0.7342240294107296
      },
      "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": [
              -2.0687147883629147e-16,
              -1.4892931641073118e-16,
              0.040996773190527414
            ],
            "branch_aligned_reduced_polarization": [
              -2.0687147883629147e-16,
              -1.6653345369377348e-16,
              0.040996773190527414
            ],
            "target_residual": 0.5016779199965207,
            "energy_eV": -71.56112223715681,
            "max_atomic_step_A": 0.08057573977445208,
            "max_log_strain_component": 0.02,
            "step_scale": 0.4570051351948808,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 3.790371481512873,
            "cell_principal_stretches": [
              1.0203899911385936,
              0.9993916982426092,
              0.9803503997778451
            ],
            "cell_volume_ratio": 0.999731227322793,
            "cell_rmsd_from_input_A": 0.11053326223805583
          },
          {
            "iteration": 1,
            "reduced_polarization": [
              -9.84026799309373e-15,
              -0.2301058518812632,
              0.016982711051096906
            ],
            "branch_aligned_reduced_polarization": [
              -9.84026799309373e-15,
              -0.2301058518812632,
              0.016982711051096906
            ],
            "target_residual": 0.27042792692949386,
            "energy_eV": -71.01474294923983,
            "max_atomic_step_A": 0.09329796890278831,
            "max_log_strain_component": 0.02,
            "step_scale": 0.8834514230833747,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 3.790371481512873,
            "cell_principal_stretches": [
              1.0409878476659031,
              0.9994156119129495,
              0.960939530799358
            ],
            "cell_volume_ratio": 0.999741795087835,
            "cell_rmsd_from_input_A": 0.22116858948891693
          },
          {
            "iteration": 2,
            "reduced_polarization": [
              -7.434670747337919e-15,
              -0.46214558513239323,
              0.0007564834021458333
            ],
            "branch_aligned_reduced_polarization": [
              -7.434670747337919e-15,
              -0.46214558513239323,
              0.0007564834021458333
            ],
            "target_residual": 0.03786197290298817,
            "energy_eV": -68.79605517133085,
            "max_atomic_step_A": 0.014740901196213263,
            "max_log_strain_component": 0.0035550802168091305,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 3.790371481512873,
            "cell_principal_stretches": [
              1.0446737946784075,
              0.9994821490507267,
              0.9575134398765226
            ],
            "cell_volume_ratio": 0.9997711979802916,
            "cell_rmsd_from_input_A": 0.2408746038524012
          },
          {
            "iteration": 3,
            "reduced_polarization": [
              -1.2774808243080756e-15,
              -0.49780909053559264,
              0.0006311252037344058
            ],
            "branch_aligned_reduced_polarization": [
              -1.2774808243080756e-15,
              -0.49780909053559264,
              0.0006311252037344058
            ],
            "target_residual": 0.0022800007245653586,
            "energy_eV": -68.1995817340359,
            "max_atomic_step_A": 0.0008470277703217286,
            "max_log_strain_component": 0.0002163063114807128,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 3.790371481512873,
            "cell_principal_stretches": [
              1.044904588646483,
              0.9994666920406724,
              0.957310213066443
            ],
            "cell_volume_ratio": 0.9997643675944898,
            "cell_rmsd_from_input_A": 0.2420811371083806
          },
          {
            "iteration": 4,
            "reduced_polarization": [
              -2.9936562771881026e-15,
              -0.49987981341160187,
              4.409991953101224e-05
            ],
            "branch_aligned_reduced_polarization": [
              -2.9936562771881026e-15,
              -0.49987981341160187,
              4.409991953101224e-05
            ],
            "target_residual": 0.00012802194707714495,
            "energy_eV": -68.15984227214989
          }
        ],
        "iterations": 4
      },
      "parent": {
        "candidate_id": "bec_projection_03",
        "source": "MACEField_BEC_backprojection",
        "spacegroup": "Pm",
        "spacegroup_number": 6,
        "pointgroup": "m",
        "has_inversion": false,
        "is_polar_point_group": true,
        "nonpolar_parent_hypothesis": false,
        "symmetry_tolerance_A": null,
        "target_reduced_polarization": [
          0.0,
          -0.5,
          0.0
        ],
        "formal_class": [
          0.0,
          0.5,
          0.0
        ],
        "target_residual": 0.00012802194707714495,
        "parent_symmetrization_rmsd_A": 0.13070896221844655,
        "parent_cell_rmsd_A": 0.2420811371083806,
        "energy_eV": -68.15984227214989,
        "reduced_polarization": [
          -2.9936562771881026e-15,
          -0.49987981341160187,
          4.409991953101224e-05
        ],
        "cartesian_polarization_e_A2": [
          -2.720207165881972e-16,
          -0.011330353627577127,
          0.0004966805269377875
        ],
        "ranking_score": 0.691485290389696
      },
      "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": [
              -2.0687147883629147e-16,
              -1.4892931641073118e-16,
              0.040996773190527414
            ],
            "branch_aligned_reduced_polarization": [
              -2.220446049250313e-16,
              -1.4892931641073118e-16,
              0.040996773190527414
            ],
            "target_residual": 0.6787370346618107,
            "energy_eV": -71.56112223715681,
            "max_atomic_step_A": 0.1151488384979852,
            "max_log_strain_component": 0.02,
            "step_scale": 0.43857028474444815,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 3.790371481512873,
            "cell_principal_stretches": [
              1.020058430795103,
              1.006537109093182,
              0.9767861425301259
            ],
            "cell_volume_ratio": 1.0028923775991188,
            "cell_rmsd_from_input_A": 0.13898276916221136
          },
          {
            "iteration": 1,
            "reduced_polarization": [
              -0.21345535400879784,
              -1.78699253682886e-14,
              0.24735042516680153
            ],
            "branch_aligned_reduced_polarization": [
              -0.21345535400879784,
              -1.78699253682886e-14,
              0.2473504251668015
            ],
            "target_residual": 0.3820204730241814,
            "energy_eV": -70.73701039933822,
            "max_atomic_step_A": 0.11034123856805594,
            "max_log_strain_component": 0.02,
            "step_scale": 0.7315256323733039,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 3.790371481512873,
            "cell_principal_stretches": [
              1.0403056143939602,
              1.01207051921973,
              0.9548562742626608
            ],
            "cell_volume_ratio": 1.0053325008983591,
            "cell_rmsd_from_input_A": 0.2741714684058696
          },
          {
            "iteration": 2,
            "reduced_polarization": [
              -0.40029739081462623,
              -2.5708698964345042e-14,
              0.42266437374212684
            ],
            "branch_aligned_reduced_polarization": [
              -0.40029739081462623,
              -2.5708698964345042e-14,
              0.42266437374212684
            ],
            "target_residual": 0.12618006723357225,
            "energy_eV": -68.18660938302885,
            "max_atomic_step_A": 0.05318904954725033,
            "max_log_strain_component": 0.01422272989947802,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 3.790371481512873,
            "cell_principal_stretches": [
              1.0548978787270507,
              1.0156883361749314,
              0.9397790366447689
            ],
            "cell_volume_ratio": 1.00692387237381,
            "cell_rmsd_from_input_A": 0.36946604655437504
          },
          {
            "iteration": 3,
            "reduced_polarization": [
              -0.46793377117348933,
              -2.1352787559428794e-14,
              0.4870690765299492
            ],
            "branch_aligned_reduced_polarization": [
              -0.46793377117348933,
              -2.1352787559428794e-14,
              0.4870690765299492
            ],
            "target_residual": 0.03457530640417312,
            "energy_eV": -65.64961523535774,
            "max_atomic_step_A": 0.0143805479301343,
            "max_log_strain_component": 0.0061869603002364165,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 3.790371481512873,
            "cell_principal_stretches": [
              1.0612625058729341,
              1.0169616893842888,
              0.9334915974076882
            ],
            "cell_volume_ratio": 1.0074832320714369,
            "cell_rmsd_from_input_A": 0.41008127429087216
          },
          {
            "iteration": 4,
            "reduced_polarization": [
              -0.48813890114090464,
              -9.363644743738394e-15,
              0.49601311781458157
            ],
            "branch_aligned_reduced_polarization": [
              -0.48813890114090464,
              -9.363644743738394e-15,
              0.49601311781458157
            ],
            "target_residual": 0.012513228828149838,
            "energy_eV": -64.75009711030322,
            "max_atomic_step_A": 0.007331188656864238,
            "max_log_strain_component": 0.0017309522397105938,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": true,
            "strain_jacobian_frobenius_norm": 2.806655570874908,
            "cell_principal_stretches": [
              1.0601097929546461,
              1.0172337175433679,
              0.9323304748799877
            ],
            "cell_volume_ratio": 1.005406002055657,
            "cell_rmsd_from_input_A": 0.40904965082687
          },
          {
            "iteration": 5,
            "reduced_polarization": [
              -0.49994792642215036,
              6.0771345136468e-15,
              0.49993275526770553
            ],
            "branch_aligned_reduced_polarization": [
              -0.49994792642215036,
              6.0771345136468e-15,
              0.49993275526770553
            ],
            "target_residual": 8.505005309473731e-05,
            "energy_eV": -64.39080187692653
          }
        ],
        "iterations": 5
      },
      "parent": {
        "candidate_id": "bec_projection_04",
        "source": "MACEField_BEC_backprojection",
        "spacegroup": "Pc",
        "spacegroup_number": 7,
        "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": 8.505005309473731e-05,
        "parent_symmetrization_rmsd_A": 0.20179413299838364,
        "parent_cell_rmsd_A": 0.40904965082687,
        "energy_eV": -64.39080187692653,
        "reduced_polarization": [
          -0.49994792642215036,
          6.0771345136468e-15,
          0.49993275526770553
        ],
        "cartesian_polarization_e_A2": [
          -0.013791319250346922,
          6.807743487485428e-16,
          0.011312129937023454
        ],
        "ranking_score": 0.8042266458112906
      },
      "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": [
              -2.0687147883629147e-16,
              -1.4892931641073118e-16,
              0.040996773190527414
            ],
            "branch_aligned_reduced_polarization": [
              -2.0687147883629147e-16,
              -1.6653345369377348e-16,
              0.040996773190527414
            ],
            "target_residual": 0.6787370346618107,
            "energy_eV": -71.56112223715681,
            "max_atomic_step_A": 0.11146362105974528,
            "max_log_strain_component": 0.02,
            "step_scale": 0.4570051351948625,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 3.790371481512873,
            "cell_principal_stretches": [
              1.020104730885755,
              1.0068359275483745,
              0.976570472758414
            ],
            "cell_volume_ratio": 1.003014138760589,
            "cell_rmsd_from_input_A": 0.12537067636805685
          },
          {
            "iteration": 1,
            "reduced_polarization": [
              -8.43179484017642e-15,
              -0.224671671633451,
              0.25389568112497185
            ],
            "branch_aligned_reduced_polarization": [
              -8.43179484017642e-15,
              -0.22467167163345103,
              0.25389568112497185
            ],
            "target_residual": 0.3692871838692209,
            "energy_eV": -70.7408826725958,
            "max_atomic_step_A": 0.11005698929481829,
            "max_log_strain_component": 0.02,
            "step_scale": 0.8112103766782306,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 3.790371481512873,
            "cell_principal_stretches": [
              1.040422035845019,
              1.0128538683778465,
              0.9543200553496968
            ],
            "cell_volume_ratio": 1.0056581643806888,
            "cell_rmsd_from_input_A": 0.24666880019273754
          },
          {
            "iteration": 2,
            "reduced_polarization": [
              -7.667568407028471e-15,
              -0.4401029652271038,
              0.44591900759979924
            ],
            "branch_aligned_reduced_polarization": [
              -7.667568407028471e-15,
              -0.4401029652271038,
              0.44591900759979924
            ],
            "target_residual": 0.08069949512590589,
            "energy_eV": -68.05118363749227,
            "max_atomic_step_A": 0.035818153739598485,
            "max_log_strain_component": 0.006542775036579018,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 3.790371481512873,
            "cell_principal_stretches": [
              1.0471822217583489,
              1.0149461499507557,
              0.9470677271902288
            ],
            "cell_volume_ratio": 1.0065753680951663,
            "cell_rmsd_from_input_A": 0.28676376350847915
          },
          {
            "iteration": 3,
            "reduced_polarization": [
              -3.5477066469713204e-15,
              -0.4927774827842364,
              0.4948394915562113
            ],
            "branch_aligned_reduced_polarization": [
              -3.5477066469713204e-15,
              -0.4927774827842364,
              0.4948394915562113
            ],
            "target_residual": 0.008876688703025246,
            "energy_eV": -66.66567123948838,
            "max_atomic_step_A": 0.004246940809197083,
            "max_log_strain_component": 0.0009347106527025838,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 3.790371481512873,
            "cell_principal_stretches": [
              1.0481443433856104,
              1.015210550056089,
              0.9460608150174509
            ],
            "cell_volume_ratio": 1.0066911993171594,
            "cell_rmsd_from_input_A": 0.2923562578143891
          },
          {
            "iteration": 4,
            "reduced_polarization": [
              4.375207505371203e-16,
              -0.49916215010342385,
              0.4995180611570902
            ],
            "branch_aligned_reduced_polarization": [
              4.375207505371203e-16,
              -0.49916215010342385,
              0.4995180611570902
            ],
            "target_residual": 0.0009665699651333634,
            "energy_eV": -66.47923922535111
          }
        ],
        "iterations": 4
      },
      "parent": {
        "candidate_id": "bec_projection_05",
        "source": "MACEField_BEC_backprojection",
        "spacegroup": "Pm",
        "spacegroup_number": 6,
        "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": 0.0009665699651333634,
        "parent_symmetrization_rmsd_A": 0.16829671426037562,
        "parent_cell_rmsd_A": 0.2923562578143891,
        "energy_eV": -66.47923922535111,
        "reduced_polarization": [
          4.375207505371203e-16,
          -0.49916215010342385,
          0.4995180611570902
        ],
        "cartesian_polarization_e_A2": [
          1.6905621810657147e-16,
          -0.011923664602709792,
          0.011067384220358575
        ],
        "ranking_score": 0.7433189186442396
      },
      "branch_status": "awaiting_branch_sampling"
    },
    {
      "orbit_id": 6,
      "formal_class": [
        0.5,
        0.5,
        0.0
      ],
      "formal_classes_in_orbit": [
        [
          0.5,
          0.5,
          0.0
        ]
      ],
      "target_reduced_polarization": [
        -0.5,
        -0.5,
        0.0
      ],
      "bec_backprojection": {
        "converged_to_target": false,
        "history": [
          {
            "iteration": 0,
            "reduced_polarization": [
              -2.0687147883629147e-16,
              -1.4892931641073118e-16,
              0.040996773190527414
            ],
            "branch_aligned_reduced_polarization": [
              -2.220446049250313e-16,
              -1.6653345369377348e-16,
              0.040996773190527414
            ],
            "target_residual": 0.7082942435259764,
            "energy_eV": -71.56112223715681,
            "max_atomic_step_A": 0.12,
            "max_log_strain_component": 0.01986520698524683,
            "step_scale": 0.43561447420134697,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 3.790371481512873,
            "cell_principal_stretches": [
              1.028091515536313,
              0.9994211786966611,
              0.972990049007968
            ],
            "cell_volume_ratio": 0.9997438059313444,
            "cell_rmsd_from_input_A": 0.164127024122444
          },
          {
            "iteration": 1,
            "reduced_polarization": [
              -0.2180855353401732,
              -0.2197856390854193,
              0.013851668521237178
            ],
            "branch_aligned_reduced_polarization": [
              -0.21808553534017316,
              -0.21978563908541926,
              0.013851668521237178
            ],
            "target_residual": 0.3977282013737848,
            "energy_eV": -70.45273806775528,
            "max_atomic_step_A": 0.12000000000000001,
            "max_log_strain_component": 0.017263094480877733,
            "step_scale": 0.685454749279395,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 3.790371481512873,
            "cell_principal_stretches": [
              1.0524396820336939,
              0.9998765901158836,
              0.9502385914122814
            ],
            "cell_volume_ratio": 0.9999453826272464,
            "cell_rmsd_from_input_A": 0.30523941701956986
          },
          {
            "iteration": 2,
            "reduced_polarization": [
              -0.3855134886348626,
              -0.3929690746051444,
              0.0020816213065995145
            ],
            "branch_aligned_reduced_polarization": [
              -0.3855134886348626,
              -0.3929690746051444,
              0.0020816213065995145
            ],
            "target_residual": 0.1567389977724209,
            "energy_eV": -66.43688701015635,
            "max_atomic_step_A": 0.07801031560463217,
            "max_log_strain_component": 0.01676942194553898,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 3.790371481512873,
            "cell_principal_stretches": [
              1.0755191791314096,
              1.0005907441411803,
              0.9294774816476175
            ],
            "cell_volume_ratio": 1.0002614077852967,
            "cell_rmsd_from_input_A": 0.4383249922592097
          },
          {
            "iteration": 3,
            "reduced_polarization": [
              -0.45916153487099753,
              -0.4630565781772797,
              -0.0060617165309422485
            ],
            "branch_aligned_reduced_polarization": [
              -0.45916153487099753,
              -0.4630565781772797,
              -0.0060617165309422485
            ],
            "target_residual": 0.05540163406764909,
            "energy_eV": -60.77783153627655,
            "max_atomic_step_A": 0.02889373246072379,
            "max_log_strain_component": 0.009342649296791142,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 3.790371481512873,
            "cell_principal_stretches": [
              1.0888316417863648,
              1.0012180132404727,
              0.9177926715170985
            ],
            "cell_volume_ratio": 1.0005388884111888,
            "cell_rmsd_from_input_A": 0.5144770637288242
          },
          {
            "iteration": 4,
            "reduced_polarization": [
              -0.4811363520730344,
              -0.4810298643429251,
              -0.004189351078956172
            ],
            "branch_aligned_reduced_polarization": [
              -0.4811363520730344,
              -0.4810298643429251,
              -0.004189351078956172
            ],
            "target_residual": 0.027078661754656362,
            "energy_eV": -59.25002480767271,
            "max_atomic_step_A": 0.03071622336447948,
            "max_log_strain_component": 0.001682049051266086,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": true,
            "strain_jacobian_frobenius_norm": 2.5839772415310622,
            "cell_principal_stretches": [
              1.0871354787609595,
              1.0030119671360713,
              0.9174174195984414
            ],
            "cell_volume_ratio": 1.0003610322630696,
            "cell_rmsd_from_input_A": 0.5100294135093166
          },
          {
            "iteration": 5,
            "reduced_polarization": [
              -0.4983861323337616,
              -0.49974576456367026,
              -0.0009020915572318421
            ],
            "branch_aligned_reduced_polarization": [
              -0.4983861323337616,
              -0.49974576456367026,
              -0.0009020915572318421
            ],
            "target_residual": 0.001866272670014885,
            "energy_eV": -58.637366436334275
          }
        ],
        "iterations": 5
      },
      "parent": {
        "candidate_id": "bec_projection_06",
        "source": "MACEField_BEC_backprojection",
        "spacegroup": "P1",
        "spacegroup_number": 1,
        "pointgroup": "1",
        "has_inversion": false,
        "is_polar_point_group": true,
        "nonpolar_parent_hypothesis": false,
        "symmetry_tolerance_A": null,
        "target_reduced_polarization": [
          -0.5,
          -0.5,
          0.0
        ],
        "formal_class": [
          0.5,
          0.5,
          0.0
        ],
        "target_residual": 0.001866272670014885,
        "parent_symmetrization_rmsd_A": 0.2389025895204914,
        "parent_cell_rmsd_A": 0.5100294135093166,
        "energy_eV": -58.637366436334275,
        "reduced_polarization": [
          -0.4983861323337616,
          -0.49974576456367026,
          -0.0009020915572318421
        ],
        "cartesian_polarization_e_A2": [
          -0.012995545719622014,
          -0.01134328995808172,
          0.0014374607883581932
        ],
        "ranking_score": 0.8701424882378503
      },
      "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": [
              -2.0687147883629147e-16,
              -1.4892931641073118e-16,
              0.040996773190527414
            ],
            "branch_aligned_reduced_polarization": [
              -2.220446049250313e-16,
              -1.6653345369377348e-16,
              0.040996773190527414
            ],
            "target_residual": 0.8430207365311412,
            "energy_eV": -71.56112223715681,
            "max_atomic_step_A": 0.12,
            "max_log_strain_component": 0.01694563989509611,
            "step_scale": 0.37159270569854097,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 3.790371481512873,
            "cell_principal_stretches": [
              1.0232528809195989,
              1.005545009644826,
              0.9742676461721488
            ],
            "cell_volume_ratio": 1.002450118811985,
            "cell_rmsd_from_input_A": 0.14788421758364378
          },
          {
            "iteration": 1,
            "reduced_polarization": [
              -0.18210991383852757,
              -0.1836669691875131,
              0.2118820525950649
            ],
            "branch_aligned_reduced_polarization": [
              -0.1821099138385276,
              -0.18366696918751313,
              0.21188205259506487
            ],
            "target_residual": 0.5330409410913903,
            "energy_eV": -70.6791411788715,
            "max_atomic_step_A": 0.12000000000000001,
            "max_log_strain_component": 0.01571401176881341,
            "step_scale": 0.5273974949642128,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 3.790371481512873,
            "cell_principal_stretches": [
              1.0450012612973305,
              1.010341047564753,
              0.9514643179228751
            ],
            "cell_volume_ratio": 1.0045633236862437,
            "cell_rmsd_from_input_A": 0.2825452058749583
          },
          {
            "iteration": 2,
            "reduced_polarization": [
              -0.3312019218923064,
              -0.3390646317633002,
              0.3550792900774484
            ],
            "branch_aligned_reduced_polarization": [
              -0.3312019218923064,
              -0.3390646317633002,
              0.3550792900774484
            ],
            "target_residual": 0.2745814926151971,
            "energy_eV": -68.10502192941166,
            "max_atomic_step_A": 0.11982112953156422,
            "max_log_strain_component": 0.02,
            "step_scale": 0.838524699330725,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 3.790371481512873,
            "cell_principal_stretches": [
              1.0721543531097846,
              1.0160514777266991,
              0.9244591619761207
            ],
            "cell_volume_ratio": 1.007072544235122,
            "cell_rmsd_from_input_A": 0.44790676585393374
          },
          {
            "iteration": 3,
            "reduced_polarization": [
              -0.4054991940734706,
              -0.41827735085143514,
              0.4342655880832127
            ],
            "branch_aligned_reduced_polarization": [
              -0.4054991940734706,
              -0.41827735085143514,
              0.4342655880832127
            ],
            "target_residual": 0.14117367536006445,
            "energy_eV": -62.46749206883186,
            "max_atomic_step_A": 0.05266927832398568,
            "max_log_strain_component": 0.02,
            "step_scale": 0.8370105156587859,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 3.790371481512873,
            "cell_principal_stretches": [
              1.0987174699901245,
              1.0216655716542995,
              0.8993430647599777
            ],
            "cell_volume_ratio": 1.0095322067215853,
            "cell_rmsd_from_input_A": 0.6083880255058896
          },
          {
            "iteration": 4,
            "reduced_polarization": [
              -0.4193940592798178,
              -0.43733718813953326,
              0.45533399001942987
            ],
            "branch_aligned_reduced_polarization": [
              -0.4193940592798178,
              -0.43733718813953326,
              0.45533399001942987
            ],
            "target_residual": 0.11144055867246073,
            "energy_eV": -58.81821642141713,
            "max_atomic_step_A": 0.0836600387769458,
            "max_log_strain_component": 0.0181100285410453,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": true,
            "strain_jacobian_frobenius_norm": 2.7977965179878237,
            "cell_principal_stretches": [
              1.054901078978475,
              1.014137606235293,
              0.9065431274600044
            ],
            "cell_volume_ratio": 0.9698333045004324,
            "cell_rmsd_from_input_A": 0.4478045804974631
          },
          {
            "iteration": 5,
            "reduced_polarization": [
              -0.4580042762787048,
              -0.45278428200407084,
              0.4722206661185351
            ],
            "branch_aligned_reduced_polarization": [
              -0.4580042762787048,
              -0.45278428200407084,
              0.4722206661185351
            ],
            "target_residual": 0.06902648931855342,
            "energy_eV": -60.64096028526866
          }
        ],
        "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": 0.06902648931855342,
        "parent_symmetrization_rmsd_A": 0.2541196366918324,
        "parent_cell_rmsd_A": 0.4478045804974631,
        "energy_eV": -60.64096028526866,
        "reduced_polarization": [
          -0.4580042762787048,
          -0.45278428200407084,
          0.4722206661185351
        ],
        "cartesian_polarization_e_A2": [
          -0.012826397318396967,
          -0.01100406998094474,
          0.011384663627999128
        ],
        "ranking_score": 1.004123760453305
      },
      "branch_status": "awaiting_branch_sampling"
    }
  ],
  "sampled_polarization_branches": [
    {
      "orbit_id": 0,
      "candidate_id": "bec_projection_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
        ],
        "endpoint_rmsd_A": 0.00954626563974272,
        "minimum_distance_A_by_image": [
          2.0940844643791565,
          2.0927786580671923,
          2.091474210577878,
          2.090171127880041,
          2.0888694159587233,
          2.0875690808151806,
          2.0862701284669183,
          2.0849725649476842,
          2.0836763963075016
        ],
        "minimum_distance_A": 2.0836763963075016,
        "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": [
          279.74365842663667,
          279.72309115402163,
          279.7025253935506,
          279.68196114511244,
          279.66139840859597,
          279.64083718389,
          279.62027747088365,
          279.5997192694653,
          279.57916257952434
        ],
        "cell_deformation_log_strain_norm": 0.002796358406607031
      },
      "parent_reduced_polarization": [
        3.923655824341566e-16,
        1.9320169291076133e-15,
        0.00037208808163606094
      ],
      "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": [
          -71.56112223715681,
          -71.56112455013827,
          -71.56073056025221,
          -71.55994488462156,
          -71.55877204058704,
          -71.55721644725729,
          -71.5552824270716,
          -71.55297420589903,
          -71.55029590131042
        ],
        "cartesian_polarizations_e_A2": [
          [
            1.8106320944940367e-18,
            2.530056202808082e-18,
            0.0008901507644135293
          ],
          [
            1.9862729318817165e-17,
            2.2325666743321777e-18,
            0.0007794282283476062
          ],
          [
            3.049883182820016e-18,
            2.0044961218953355e-17,
            0.0006688333981947024
          ],
          [
            -9.294546513215926e-19,
            8.336141316254394e-18,
            0.00055836919585978
          ],
          [
            -6.139881710852057e-17,
            1.2008896002816629e-17,
            0.0004480384138154751
          ],
          [
            6.089061830876245e-18,
            4.4763721667794295e-17,
            0.00033784371048681673
          ],
          [
            1.516727648696609e-17,
            -3.126742594636578e-18,
            0.00022778760545587195
          ],
          [
            5.454196152956656e-17,
            -3.474413883837907e-18,
            0.00011787247447967213
          ],
          [
            1.0179892950342255e-17,
            4.373119565091637e-17,
            8.100544315955153e-06
          ]
        ],
        "raw_reduced_polarization": [
          [
            6.968724855833542e-17,
            1.116969873080484e-16,
            0.04099677319052791
          ],
          [
            7.678303518828034e-16,
            9.714731168675003e-17,
            0.035885410448873646
          ],
          [
            1.230448482484273e-16,
            8.826632709104176e-16,
            0.030783317403786477
          ],
          [
            -2.8721063463782215e-17,
            3.650639190175793e-16,
            0.02569062094404217
          ],
          [
            -2.356429768147829e-15,
            5.27089115047087e-16,
            0.02060744183117533
          ],
          [
            2.415828531822124e-16,
            1.9740553751211497e-15,
            0.015533894497306662
          ],
          [
            5.898401263568045e-16,
            -1.4061361268182085e-16,
            0.010470086835106454
          ],
          [
            2.1040425222431557e-15,
            -1.5499534574031498e-16,
            0.005416119979607491
          ],
          [
            3.923655824341566e-16,
            1.9320169291076133e-15,
            0.00037208808163606094
          ]
        ],
        "unwrapped_reduced_polarization": [
          [
            6.968724855833542e-17,
            1.116969873080484e-16,
            0.04099677319052791
          ],
          [
            7.678303518828034e-16,
            9.714731168675003e-17,
            0.035885410448873646
          ],
          [
            1.2304484824842729e-16,
            8.826632709104175e-16,
            0.030783317403786477
          ],
          [
            -2.8721063463782215e-17,
            3.650639190175793e-16,
            0.02569062094404217
          ],
          [
            -2.356429768147829e-15,
            5.27089115047087e-16,
            0.02060744183117533
          ],
          [
            2.415828531822126e-16,
            1.9740553751211497e-15,
            0.015533894497306662
          ],
          [
            5.898401263568045e-16,
            -1.4061361268182087e-16,
            0.010470086835106454
          ],
          [
            2.1040425222431557e-15,
            -1.5499534574031498e-16,
            0.005416119979607491
          ],
          [
            3.9236558243415665e-16,
            1.9320169291076133e-15,
            0.0003720880816360612
          ]
        ],
        "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": [
          [
            1.1102230246251565e-16,
            1.1102230246251565e-16,
            0.04099677319052786
          ],
          [
            7.771561172376096e-16,
            1.1102230246251565e-16,
            0.03588541044887361
          ],
          [
            1.1102230246251565e-16,
            8.881784197001252e-16,
            0.03078331740378648
          ],
          [
            -5.551115123125783e-17,
            3.3306690738754696e-16,
            0.025690620944042175
          ],
          [
            -2.3314683517128287e-15,
            5.551115123125783e-16,
            0.020607441831175355
          ],
          [
            2.220446049250313e-16,
            1.9984014443252818e-15,
            0.015533894497306688
          ],
          [
            5.551115123125783e-16,
            -1.6653345369377348e-16,
            0.010470086835106418
          ],
          [
            2.1094237467877974e-15,
            -1.6653345369377348e-16,
            0.005416119979607448
          ],
          [
            4.440892098500626e-16,
            1.887379141862766e-15,
            0.0003720880816360239
          ]
        ]
      },
      "reflected": {
        "reached": true,
        "construction": "reflect_displacements_about_reconstructed_parent",
        "energies_eV": [
          -71.55029590131042,
          -71.5479082859527,
          -71.5453286395949,
          -71.54255853519463,
          -71.53959952148514,
          -71.5364531237165,
          -71.53312084439004,
          -71.52960416398571,
          -71.52590454168269
        ],
        "cartesian_polarizations_e_A2": [
          [
            1.1988552218944449e-17,
            2.3776665966843294e-17,
            8.100544315994938e-06
          ],
          [
            9.735546210570723e-18,
            4.51673804898928e-18,
            -6.606460816621826e-05
          ],
          [
            2.979419740221812e-17,
            4.049876122576901e-17,
            -0.00013996865781231157
          ],
          [
            9.793027455514523e-17,
            8.635130343898234e-18,
            -0.00021361323420235006
          ],
          [
            5.148272744587291e-17,
            4.029431220779795e-17,
            -0.00028700004363217647
          ],
          [
            1.2053373431680923e-16,
            3.0268132160209405e-18,
            -0.0003601308699677875
          ],
          [
            1.3266397648401935e-16,
            2.7537013555740378e-17,
            -0.000433007575506038
          ],
          [
            1.3540323497213706e-16,
            8.533365955225213e-18,
            -0.0005056321018392126
          ],
          [
            1.241855793398804e-16,
            1.2848716794652808e-17,
            -0.000578006470720801
          ]
        ],
        "raw_reduced_polarization": [
          [
            4.62028660474691e-16,
            1.0504127562846031e-15,
            0.0003720880816378884
          ],
          [
            3.729949602379602e-16,
            2.003790103107281e-16,
            -0.003035601363367511
          ],
          [
            1.1438135336118416e-15,
            1.7904660152911544e-15,
            -0.006433554620126615
          ],
          [
            3.766370833935617e-15,
            3.833520743466746e-16,
            -0.009821835778876367
          ],
          [
            1.977354582954182e-15,
            1.7816699763349878e-15,
            -0.013200512550539209
          ],
          [
            4.635817149944872e-15,
            1.3563990410474016e-16,
            -0.016569656311975288
          ],
          [
            5.103242442734672e-15,
            1.2175126893088476e-15,
            -0.01992934215161025
          ],
          [
            5.209724977914348e-15,
            3.776906151490149e-16,
            -0.02327964891532601
          ],
          [
            4.779629921029012e-15,
            5.672454845644026e-16,
            -0.026620659252492393
          ]
        ],
        "unwrapped_reduced_polarization": [
          [
            4.62028660474691e-16,
            1.0504127562846031e-15,
            0.0003720880816378884
          ],
          [
            3.729949602379602e-16,
            2.0037901031072807e-16,
            -0.003035601363367511
          ],
          [
            1.1438135336118416e-15,
            1.7904660152911544e-15,
            -0.006433554620126615
          ],
          [
            3.766370833935617e-15,
            3.833520743466747e-16,
            -0.009821835778876367
          ],
          [
            1.977354582954182e-15,
            1.7816699763349878e-15,
            -0.013200512550539209
          ],
          [
            4.635817149944872e-15,
            1.356399041047401e-16,
            -0.016569656311975288
          ],
          [
            5.103242442734672e-15,
            1.2175126893088476e-15,
            -0.01992934215161025
          ],
          [
            5.209724977914348e-15,
            3.7769061514901495e-16,
            -0.02327964891532601
          ],
          [
            4.779629921029012e-15,
            5.672454845644026e-16,
            -0.026620659252492393
          ]
        ],
        "gauge_integer_shift": [
          0,
          0,
          0
        ],
        "expected_opposite_endpoint_reduced_polarization": [
          7.139161488242614e-16,
          3.749594947760252e-15,
          -0.04025061604205918
        ],
        "actual_opposite_endpoint_branch_residual": 0.013629956789566786
      },
      "pnp_branch": {
        "construction": "incoming_path_concatenated_with_parent_reflection",
        "reduced_polarization": [
          [
            6.968724855833542e-17,
            1.116969873080484e-16,
            0.04099677319052791
          ],
          [
            7.678303518828034e-16,
            9.714731168675003e-17,
            0.035885410448873646
          ],
          [
            1.230448482484273e-16,
            8.826632709104176e-16,
            0.030783317403786477
          ],
          [
            -2.8721063463782215e-17,
            3.650639190175793e-16,
            0.02569062094404217
          ],
          [
            -2.356429768147829e-15,
            5.27089115047087e-16,
            0.02060744183117533
          ],
          [
            2.415828531822124e-16,
            1.9740553751211497e-15,
            0.015533894497306662
          ],
          [
            5.898401263568045e-16,
            -1.4061361268182085e-16,
            0.010470086835106454
          ],
          [
            2.1040425222431557e-15,
            -1.5499534574031498e-16,
            0.005416119979607491
          ],
          [
            3.923655824341566e-16,
            1.9320169291076133e-15,
            0.00037208808163606094
          ],
          [
            3.729949602379602e-16,
            2.003790103107281e-16,
            -0.003035601363367511
          ],
          [
            1.1438135336118416e-15,
            1.7904660152911544e-15,
            -0.006433554620126615
          ],
          [
            3.766370833935617e-15,
            3.833520743466746e-16,
            -0.009821835778876367
          ],
          [
            1.977354582954182e-15,
            1.7816699763349878e-15,
            -0.013200512550539209
          ],
          [
            4.635817149944872e-15,
            1.3563990410474016e-16,
            -0.016569656311975288
          ],
          [
            5.103242442734672e-15,
            1.2175126893088476e-15,
            -0.01992934215161025
          ],
          [
            5.209724977914348e-15,
            3.776906151490149e-16,
            -0.02327964891532601
          ],
          [
            4.779629921029012e-15,
            5.672454845644026e-16,
            -0.026620659252492393
          ]
        ],
        "unwrapped_reduced_polarization": [
          [
            6.968724855833542e-17,
            1.116969873080484e-16,
            0.04099677319052791
          ],
          [
            7.678303518828034e-16,
            9.714731168675003e-17,
            0.035885410448873646
          ],
          [
            1.2304484824842729e-16,
            8.826632709104175e-16,
            0.030783317403786477
          ],
          [
            -2.8721063463782215e-17,
            3.650639190175793e-16,
            0.02569062094404217
          ],
          [
            -2.356429768147829e-15,
            5.27089115047087e-16,
            0.02060744183117533
          ],
          [
            2.415828531822126e-16,
            1.9740553751211497e-15,
            0.015533894497306662
          ],
          [
            5.898401263568045e-16,
            -1.4061361268182087e-16,
            0.010470086835106454
          ],
          [
            2.1040425222431557e-15,
            -1.5499534574031498e-16,
            0.005416119979607491
          ],
          [
            3.9236558243415665e-16,
            1.9320169291076133e-15,
            0.0003720880816360612
          ],
          [
            3.729949602379602e-16,
            2.0037901031072807e-16,
            -0.003035601363367511
          ],
          [
            1.1438135336118416e-15,
            1.7904660152911544e-15,
            -0.006433554620126615
          ],
          [
            3.766370833935617e-15,
            3.833520743466747e-16,
            -0.009821835778876367
          ],
          [
            1.977354582954182e-15,
            1.7816699763349878e-15,
            -0.013200512550539209
          ],
          [
            4.635817149944872e-15,
            1.356399041047401e-16,
            -0.016569656311975288
          ],
          [
            5.103242442734672e-15,
            1.2175126893088476e-15,
            -0.01992934215161025
          ],
          [
            5.209724977914348e-15,
            3.7769061514901495e-16,
            -0.02327964891532601
          ],
          [
            4.779629921029012e-15,
            5.672454845644026e-16,
            -0.026620659252492393
          ]
        ],
        "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": [
          [
            1.1102230246251565e-16,
            1.1102230246251565e-16,
            0.04099677319052786
          ],
          [
            7.771561172376096e-16,
            1.1102230246251565e-16,
            0.03588541044887361
          ],
          [
            1.1102230246251565e-16,
            8.881784197001252e-16,
            0.03078331740378648
          ],
          [
            -5.551115123125783e-17,
            3.3306690738754696e-16,
            0.025690620944042175
          ],
          [
            -2.3314683517128287e-15,
            5.551115123125783e-16,
            0.020607441831175355
          ],
          [
            2.220446049250313e-16,
            1.9984014443252818e-15,
            0.015533894497306688
          ],
          [
            5.551115123125783e-16,
            -1.6653345369377348e-16,
            0.010470086835106418
          ],
          [
            2.1094237467877974e-15,
            -1.6653345369377348e-16,
            0.005416119979607448
          ],
          [
            4.440892098500626e-16,
            1.887379141862766e-15,
            0.0003720880816360239
          ],
          [
            3.3306690738754696e-16,
            2.220446049250313e-16,
            -0.0030356013633675016
          ],
          [
            1.1102230246251565e-15,
            1.7763568394002505e-15,
            -0.006433554620126625
          ],
          [
            3.774758283725532e-15,
            3.3306690738754696e-16,
            -0.009821835778876353
          ],
          [
            1.9984014443252818e-15,
            1.7763568394002505e-15,
            -0.013200512550539223
          ],
          [
            4.6629367034256575e-15,
            1.1102230246251565e-16,
            -0.016569656311975267
          ],
          [
            5.10702591327572e-15,
            1.2212453270876722e-15,
            -0.01992934215161024
          ],
          [
            5.218048215738236e-15,
            3.3306690738754696e-16,
            -0.023279648915326023
          ],
          [
            4.773959005888173e-15,
            5.551115123125783e-16,
            -0.026620659252492407
          ]
        ]
      },
      "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": "bec_projection_00",
        "source": "MACEField_BEC_backprojection",
        "spacegroup": "Pmn2_1",
        "spacegroup_number": 31,
        "pointgroup": "mm2",
        "has_inversion": false,
        "is_polar_point_group": true,
        "nonpolar_parent_hypothesis": false,
        "symmetry_tolerance_A": null,
        "target_reduced_polarization": [
          0.0,
          0.0,
          0.0
        ],
        "formal_class": [
          0.0,
          0.0,
          0.0
        ],
        "target_residual": 0.0003720880816403982,
        "parent_symmetrization_rmsd_A": 0.00954626563974272,
        "parent_cell_rmsd_A": 0.011826506675443191,
        "energy_eV": -71.55029590131045,
        "reduced_polarization": [
          9.249846195496448e-17,
          2.609164821147439e-16,
          0.0003720880816403982
        ],
        "cartesian_polarization_e_A2": [
          2.3944567901974514e-18,
          5.9069378915539714e-18,
          8.100544316049577e-06
        ],
        "ranking_score": 0.5132470684718843
      }
    }
  ],
  "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": 116,
      "full_response": 33,
      "energy_polarization": 83
    },
    "model_evaluations_for_recovery_and_path_properties": {
      "total": 141,
      "full_response": 58,
      "energy_polarization": 83
    },
    "elapsed_seconds": 315.9868265129626
  }
}
