{
  "schema": "ferrofinder.endpoint_parent_recovery.v4_variable_cell",
  "status": "complete",
  "input_atom_count": 42,
  "input_formula": "Ba10F2O24P6",
  "input_spacegroup": "P6_3",
  "input_pointgroup": "6",
  "input_is_polar_point_group": true,
  "input_energy_eV": -286.3586778746883,
  "input_cartesian_polarization_e_A2": [
    -4.512271195885287e-11,
    0.0003239387833734006,
    9.548323360223977e-11
  ],
  "input_reduced_polarization": [
    7.010226600200283e-10,
    0.029876854936123777,
    7.725575239653887e-09
  ],
  "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,
        0.5,
        0.0
      ],
      "target_reduced_polarization": [
        0.0,
        0.5,
        0.0
      ]
    },
    {
      "orbit_id": 2,
      "representative_formal_class": [
        0.0,
        0.0,
        0.5
      ],
      "target_reduced_polarization": [
        0.0,
        0.0,
        0.5
      ]
    },
    {
      "orbit_id": 3,
      "representative_formal_class": [
        0.5,
        0.0,
        0.0
      ],
      "target_reduced_polarization": [
        0.5,
        0.0,
        0.0
      ]
    },
    {
      "orbit_id": 4,
      "representative_formal_class": [
        0.0,
        0.5,
        0.5
      ],
      "target_reduced_polarization": [
        0.0,
        0.5,
        0.5
      ]
    },
    {
      "orbit_id": 5,
      "representative_formal_class": [
        0.5,
        0.5,
        0.0
      ],
      "target_reduced_polarization": [
        0.5,
        0.5,
        0.0
      ]
    },
    {
      "orbit_id": 6,
      "representative_formal_class": [
        0.5,
        0.0,
        0.5
      ],
      "target_reduced_polarization": [
        0.5,
        0.0,
        0.5
      ]
    },
    {
      "orbit_id": 7,
      "representative_formal_class": [
        0.5,
        0.5,
        0.5
      ],
      "target_reduced_polarization": [
        0.5,
        0.5,
        0.5
      ]
    }
  ],
  "parent_candidates": [
    {
      "candidate_id": "inversion_parent_endpoint_00",
      "source": "same_species_inversion_center_projection_from_endpoint",
      "spacegroup": "P6_3/m",
      "spacegroup_number": 176,
      "pointgroup": "6/m",
      "has_inversion": true,
      "is_polar_point_group": false,
      "nonpolar_parent_hypothesis": true,
      "symmetry_tolerance_A": null,
      "target_reduced_polarization": [
        0.0,
        0.0,
        0.0
      ],
      "formal_class": [
        0.0,
        0.0,
        0.0
      ],
      "target_residual": 2.094179425110741e-15,
      "parent_symmetrization_rmsd_A": 0.05193962086963845,
      "parent_cell_rmsd_A": 0.0,
      "energy_eV": -286.3803643219708,
      "reduced_polarization": [
        7.146060528433051e-16,
        1.2621251490442015e-15,
        -1.5106176756370278e-15
      ],
      "cartesian_polarization_e_A2": [
        2.0977697435462127e-17,
        1.3684548996889662e-17,
        -1.8670280973534965e-17
      ],
      "ranking_score": 0.05193962086964264
    },
    {
      "candidate_id": "bec_projection_00",
      "source": "MACEField_BEC_backprojection",
      "spacegroup": "P6_3",
      "spacegroup_number": 173,
      "pointgroup": "6",
      "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": 4.12928598886872e-06,
      "parent_symmetrization_rmsd_A": 0.0034566355828691037,
      "parent_cell_rmsd_A": 0.0006086606211547744,
      "energy_eV": -286.3530078195216,
      "reduced_polarization": [
        4.672363031025032e-13,
        4.129285988868418e-06,
        1.5089376929289208e-12
      ],
      "cartesian_polarization_e_A2": [
        -4.0995361785720334e-15,
        4.47673141582756e-08,
        1.8649237543604772e-14
      ],
      "ranking_score": 0.5036170593101356
    },
    {
      "candidate_id": "inversion_parent_bec_00_00",
      "source": "same_species_inversion_center_projection_after_BEC",
      "spacegroup": "P6_3/m",
      "spacegroup_number": 176,
      "pointgroup": "6/m",
      "has_inversion": true,
      "is_polar_point_group": false,
      "nonpolar_parent_hypothesis": true,
      "symmetry_tolerance_A": null,
      "target_reduced_polarization": [
        0.0,
        0.0,
        0.0
      ],
      "formal_class": [
        0.0,
        0.0,
        0.0
      ],
      "target_residual": 3.401497616479017e-15,
      "parent_symmetrization_rmsd_A": 0.05193963469535978,
      "parent_cell_rmsd_A": 0.0006086606211547744,
      "energy_eV": -286.3797329411498,
      "reduced_polarization": [
        8.460887093312089e-16,
        3.28685574965012e-15,
        -2.256085367326138e-16
      ],
      "cartesian_polarization_e_A2": [
        1.3683350650966012e-17,
        3.5634176061634085e-17,
        -2.7881009976599606e-18
      ],
      "ranking_score": 0.052091799850655277
    },
    {
      "candidate_id": "bec_projection_01",
      "source": "MACEField_BEC_backprojection",
      "spacegroup": "P6_3",
      "spacegroup_number": 173,
      "pointgroup": "6",
      "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": 0.000721762286460094,
      "parent_symmetrization_rmsd_A": 0.05443818779405262,
      "parent_cell_rmsd_A": 0.009569686752708547,
      "energy_eV": -285.2286334960958,
      "reduced_polarization": [
        3.9364436266944614e-11,
        0.4992782377135399,
        -1.9617343646379856e-11
      ],
      "cartesian_polarization_e_A2": [
        5.208654547897482e-13,
        0.005421649734777101,
        8.946575533285708e-14
      ],
      "ranking_score": 0.5582741340551499
    },
    {
      "candidate_id": "bec_projection_02",
      "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": [
        0.0,
        0.0,
        0.5
      ],
      "formal_class": [
        0.0,
        0.0,
        0.5
      ],
      "target_residual": 2.8875978502930557e-06,
      "parent_symmetrization_rmsd_A": 0.07690846593387833,
      "parent_cell_rmsd_A": 0.02485700441271108,
      "energy_eV": -284.1030158359305,
      "reduced_polarization": [
        -3.91489020617371e-07,
        2.201102845984639e-06,
        0.49999817240487165
      ],
      "cartesian_polarization_e_A2": [
        -0.003567461640752681,
        -1.9831565174341193e-05,
        0.006179015636506115
      ],
      "ranking_score": 0.5831284922327566
    },
    {
      "candidate_id": "bec_projection_03",
      "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,
        0.0,
        0.0
      ],
      "formal_class": [
        0.5,
        0.0,
        0.0
      ],
      "target_residual": 2.6572481882329455e-06,
      "parent_symmetrization_rmsd_A": 0.07690843091792972,
      "parent_cell_rmsd_A": 0.02479761659613782,
      "energy_eV": -284.10301743856445,
      "reduced_polarization": [
        0.4999985638771871,
        2.201194298196954e-06,
        3.9148800970504576e-07
      ],
      "cartesian_polarization_e_A2": [
        0.007134915172608563,
        -1.983156224430617e-05,
        4.897041401085477e-09
      ],
      "ranking_score": 0.5831131495633406
    },
    {
      "candidate_id": "bec_projection_04",
      "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": [
        0.0,
        0.5,
        0.5
      ],
      "formal_class": [
        0.0,
        0.5,
        0.5
      ],
      "target_residual": 3.0062583697457583e-06,
      "parent_symmetrization_rmsd_A": 0.09450867149200622,
      "parent_cell_rmsd_A": 0.02655538065521399,
      "energy_eV": -282.86711265958627,
      "reduced_polarization": [
        1.6471992572659957e-06,
        0.5000024792348653,
        0.5000004215666913
      ],
      "cartesian_polarization_e_A2": [
        -0.0035658612008031593,
        0.005409686846926858,
        0.006176400934297587
      ],
      "ranking_score": 0.6011535291725492
    },
    {
      "candidate_id": "bec_projection_05",
      "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": 3.2190245791399963e-06,
      "parent_symmetrization_rmsd_A": 0.09450864098258384,
      "parent_cell_rmsd_A": 0.02649888189067256,
      "energy_eV": -282.8671143412589,
      "reduced_polarization": [
        0.49999877442720053,
        0.5000024793043477,
        -1.6471613478104966e-06
      ],
      "cartesian_polarization_e_A2": [
        0.0071318505523714285,
        0.005409686848871534,
        -7.374603352025344e-08
      ],
      "ranking_score": 0.6011397995044103
    },
    {
      "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,
        0.0,
        0.5
      ],
      "formal_class": [
        0.5,
        0.0,
        0.5
      ],
      "target_residual": 3.201186009472117e-06,
      "parent_symmetrization_rmsd_A": 0.0769084292414505,
      "parent_cell_rmsd_A": 0.01571040398512581,
      "energy_eV": -284.10301466892486,
      "reduced_polarization": [
        0.4999981723912462,
        2.201147291340443e-06,
        0.49999856389808434
      ],
      "cartesian_polarization_e_A2": [
        0.003567453532809997,
        -1.9831557074403422e-05,
        0.006179020531862689
      ],
      "ranking_score": 0.5808424326097509
    },
    {
      "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": 2.7976114183167935e-06,
      "parent_symmetrization_rmsd_A": 0.09450863909527905,
      "parent_cell_rmsd_A": 0.018355511727287693,
      "energy_eV": -282.86711127229347,
      "reduced_polarization": [
        0.5000004216147181,
        0.50000247926693,
        0.49999877439559104
      ],
      "cartesian_polarization_e_A2": [
        0.0035659893522377467,
        0.005409686854426875,
        0.006176327185978974
      ],
      "ranking_score": 0.5991031122499376
    }
  ],
  "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": [
              7.010226600200283e-10,
              0.029876854936123777,
              7.725575239653887e-09
            ],
            "branch_aligned_reduced_polarization": [
              7.010226600200283e-10,
              0.029876854936123777,
              7.725575239653887e-09
            ],
            "target_residual": 0.029876854936124783,
            "energy_eV": -286.3586778746883,
            "max_atomic_step_A": 0.003305193971910587,
            "max_log_strain_component": 5.14003139508586e-05,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.5656196517442671,
            "cell_principal_stretches": [
              1.00005140163497,
              1.000048345774913,
              1.00004834558105
            ],
            "cell_volume_ratio": 1.0001481002984514,
            "cell_rmsd_from_input_A": 0.0006086606211547744
          },
          {
            "iteration": 1,
            "reduced_polarization": [
              4.672363031025032e-13,
              4.129285988868418e-06,
              1.5089376929289208e-12
            ],
            "branch_aligned_reduced_polarization": [
              4.672363031025032e-13,
              4.129285988868418e-06,
              1.5089376929289208e-12
            ],
            "target_residual": 4.12928598886872e-06,
            "energy_eV": -286.3530078195216
          }
        ],
        "iterations": 1
      },
      "parent": {
        "candidate_id": "inversion_parent_endpoint_00",
        "source": "same_species_inversion_center_projection_from_endpoint",
        "spacegroup": "P6_3/m",
        "spacegroup_number": 176,
        "pointgroup": "6/m",
        "has_inversion": true,
        "is_polar_point_group": false,
        "nonpolar_parent_hypothesis": true,
        "symmetry_tolerance_A": null,
        "target_reduced_polarization": [
          0.0,
          0.0,
          0.0
        ],
        "formal_class": [
          0.0,
          0.0,
          0.0
        ],
        "target_residual": 2.094179425110741e-15,
        "parent_symmetrization_rmsd_A": 0.05193962086963845,
        "parent_cell_rmsd_A": 0.0,
        "energy_eV": -286.3803643219708,
        "reduced_polarization": [
          7.146060528433051e-16,
          1.2621251490442015e-15,
          -1.5106176756370278e-15
        ],
        "cartesian_polarization_e_A2": [
          2.0977697435462127e-17,
          1.3684548996889662e-17,
          -1.8670280973534965e-17
        ],
        "ranking_score": 0.05193962086964264
      },
      "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": [
          -286.3586778746883,
          -286.3638052341681,
          -286.3682424620263,
          -286.37198414347813,
          -286.37502809844113,
          -286.37737809090186,
          -286.37904311413837,
          -286.3800350579346,
          -286.3803643219708
        ],
        "cartesian_polarizations_e_A2": [
          [
            -4.512271409380128e-11,
            0.00032393878337339855,
            9.548322695039293e-11
          ],
          [
            -3.94674527649243e-11,
            0.0002834255854536003,
            8.362697605545938e-11
          ],
          [
            -3.38200202610153e-11,
            0.00024265656252276768,
            7.173949592774788e-11
          ],
          [
            -2.8178432444759037e-11,
            0.00020181717524827482,
            5.982515414158319e-11
          ],
          [
            -2.2540611802186944e-11,
            0.00016107403647808323,
            4.7888185721162755e-11
          ],
          [
            -1.69048233714674e-11,
            0.00012052242209186353,
            3.593250340390971e-11
          ],
          [
            -1.1269858563745883e-11,
            8.018972190193575e-05,
            2.3962829142976012e-11
          ],
          [
            -5.63492155575314e-12,
            4.004232283882693e-05,
            1.198373729304485e-11
          ],
          [
            2.0105534714340465e-18,
            8.422955229235594e-18,
            1.0163846998944031e-17
          ]
        ],
        "raw_reduced_polarization": [
          [
            7.01022241322037e-10,
            0.029876854936123586,
            7.725574701451092e-09
          ],
          [
            6.176421800756027e-10,
            0.02614032507500763,
            6.766282112653866e-09
          ],
          [
            5.324501673009073e-10,
            0.02238020048817186,
            5.804462757864321e-09
          ],
          [
            4.4576192304080903e-10,
            0.018613586202059208,
            4.840470018747362e-09
          ],
          [
            3.5789434794032667e-10,
            0.01485584890983683,
            3.874646552299874e-09
          ],
          [
            2.6912730173626906e-10,
            0.011115775900282518,
            2.907308939205345e-09
          ],
          [
            1.7973649795463685e-10,
            0.0073958933341754605,
            1.9388392340190865e-09
          ],
          [
            8.996275637103674e-11,
            0.0036931010800953156,
            9.696075490628598e-10
          ],
          [
            5.520600448729991e-16,
            7.768486653457028e-16,
            8.223597143952463e-16
          ]
        ],
        "unwrapped_reduced_polarization": [
          [
            7.01022241322037e-10,
            0.029876854936123586,
            7.725574701451092e-09
          ],
          [
            6.176421800756027e-10,
            0.02614032507500763,
            6.766282112653866e-09
          ],
          [
            5.324501673009073e-10,
            0.02238020048817186,
            5.804462757864321e-09
          ],
          [
            4.4576192304080903e-10,
            0.018613586202059208,
            4.840470018747362e-09
          ],
          [
            3.5789434794032667e-10,
            0.01485584890983683,
            3.874646552299874e-09
          ],
          [
            2.6912730173626906e-10,
            0.011115775900282518,
            2.907308939205345e-09
          ],
          [
            1.7973649795463685e-10,
            0.0073958933341754605,
            1.9388392340190865e-09
          ],
          [
            8.996275637103674e-11,
            0.0036931010800953156,
            9.696075490628598e-10
          ],
          [
            5.520600448681771e-16,
            7.767224363686154e-16,
            8.223597144007673e-16
          ]
        ],
        "berry_integer_shifts": [
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ]
        ],
        "folded_reduced_polarization": [
          [
            7.010222402570321e-10,
            0.029876854936123576,
            7.7255747354954e-09
          ],
          [
            6.176421596393311e-10,
            0.02614032507500763,
            6.766282090175935e-09
          ],
          [
            5.324501950454419e-10,
            0.02238020048817191,
            5.804462799297028e-09
          ],
          [
            4.457618718589629e-10,
            0.018613586202059218,
            4.840470024802812e-09
          ],
          [
            3.578943807980295e-10,
            0.014855848909836822,
            3.874646603563292e-09
          ],
          [
            2.6912727602024233e-10,
            0.011115775900282565,
            2.9073089491404858e-09
          ],
          [
            1.7973644794722077e-10,
            0.007395893334175452,
            1.9388392002994692e-09
          ],
          [
            8.996270395300598e-11,
            0.003693101080095351,
            9.696075053966524e-10
          ],
          [
            5.551115123125783e-16,
            7.771561172376096e-16,
            7.771561172376096e-16
          ]
        ]
      },
      "reflected": {
        "reached": true,
        "construction": "reflect_displacements_about_reconstructed_parent",
        "energies_eV": [
          -286.3803643219708,
          -286.3800350579346,
          -286.3790431141384,
          -286.37737809090186,
          -286.3750280984412,
          -286.37198414347824,
          -286.36824246202633,
          -286.3638052341682,
          -286.3586778746883
        ],
        "cartesian_polarizations_e_A2": [
          [
            2.0105534714340465e-18,
            8.422955229235594e-18,
            1.0163846998944031e-17
          ],
          [
            5.634974378585406e-12,
            -4.004232283880945e-05,
            -1.1983754075809958e-11
          ],
          [
            1.1269867741044099e-11,
            -8.018972190191088e-05,
            -2.396281152549351e-11
          ],
          [
            1.6904858654969284e-11,
            -0.00012052242209184182,
            -3.593250866150526e-11
          ],
          [
            2.2540607539574465e-11,
            -0.00016107403647806372,
            -4.788816431947293e-11
          ],
          [
            2.8178460834110912e-11,
            -0.00020181717524824142,
            -5.982516304885875e-11
          ],
          [
            3.382005529295848e-11,
            -0.00024265656252275974,
            -7.173948623541232e-11
          ],
          [
            3.946741876229462e-11,
            -0.00028342558545357306,
            -8.362698810552107e-11
          ],
          [
            4.512270433927829e-11,
            -0.0003239387833733651,
            -9.548322995801829e-11
          ]
        ],
        "raw_reduced_polarization": [
          [
            5.520600448729991e-16,
            7.768486653457028e-16,
            8.223597143952463e-16
          ],
          [
            -8.995973400514669e-11,
            -0.0036931010800937032,
            -9.696089069610967e-10
          ],
          [
            -1.7973514218033935e-10,
            -0.007395893334173167,
            -1.938837808583631e-09
          ],
          [
            -2.6912504210527817e-10,
            -0.011115775900280516,
            -2.9073093645988773e-09
          ],
          [
            -3.578937808148051e-10,
            -0.01485584890983503,
            -3.874644820683141e-09
          ],
          [
            -4.4576029413371385e-10,
            -0.01861358620205613,
            -4.840470739437529e-09
          ],
          [
            -5.324473204951966e-10,
            -0.02238020048817113,
            -5.8044619736547295e-09
          ],
          [
            -6.176450501390813e-10,
            -0.026140325075005123,
            -6.7662830876277405e-09
          ],
          [
            -7.010230464988923e-10,
            -0.029876854936120502,
            -7.725574944798904e-09
          ]
        ],
        "unwrapped_reduced_polarization": [
          [
            5.520600448729991e-16,
            7.768486653457028e-16,
            8.223597143952463e-16
          ],
          [
            -8.995973400514669e-11,
            -0.0036931010800937032,
            -9.696089069610967e-10
          ],
          [
            -1.7973514218033935e-10,
            -0.007395893334173167,
            -1.938837808583631e-09
          ],
          [
            -2.6912504210527817e-10,
            -0.011115775900280516,
            -2.9073093645988773e-09
          ],
          [
            -3.578937808148051e-10,
            -0.01485584890983503,
            -3.874644820683141e-09
          ],
          [
            -4.4576029413371385e-10,
            -0.01861358620205613,
            -4.840470739437529e-09
          ],
          [
            -5.324473204951966e-10,
            -0.02238020048817113,
            -5.8044619736547295e-09
          ],
          [
            -6.176450501390813e-10,
            -0.026140325075005123,
            -6.7662830876277405e-09
          ],
          [
            -7.010230464988923e-10,
            -0.029876854936120502,
            -7.725574944798904e-09
          ]
        ],
        "gauge_integer_shift": [
          0,
          0,
          0
        ],
        "expected_opposite_endpoint_reduced_polarization": [
          -7.010211372019472e-10,
          -0.029876854936122035,
          -7.725573056731663e-09
        ],
        "actual_opposite_endpoint_branch_residual": 3.0922194842755067e-15
      },
      "pnp_branch": {
        "construction": "incoming_path_concatenated_with_parent_reflection",
        "reduced_polarization": [
          [
            7.01022241322037e-10,
            0.029876854936123586,
            7.725574701451092e-09
          ],
          [
            6.176421800756027e-10,
            0.02614032507500763,
            6.766282112653866e-09
          ],
          [
            5.324501673009073e-10,
            0.02238020048817186,
            5.804462757864321e-09
          ],
          [
            4.4576192304080903e-10,
            0.018613586202059208,
            4.840470018747362e-09
          ],
          [
            3.5789434794032667e-10,
            0.01485584890983683,
            3.874646552299874e-09
          ],
          [
            2.6912730173626906e-10,
            0.011115775900282518,
            2.907308939205345e-09
          ],
          [
            1.7973649795463685e-10,
            0.0073958933341754605,
            1.9388392340190865e-09
          ],
          [
            8.996275637103674e-11,
            0.0036931010800953156,
            9.696075490628598e-10
          ],
          [
            5.520600448729991e-16,
            7.768486653457028e-16,
            8.223597143952463e-16
          ],
          [
            -8.995973400514669e-11,
            -0.0036931010800937032,
            -9.696089069610967e-10
          ],
          [
            -1.7973514218033935e-10,
            -0.007395893334173167,
            -1.938837808583631e-09
          ],
          [
            -2.6912504210527817e-10,
            -0.011115775900280516,
            -2.9073093645988773e-09
          ],
          [
            -3.578937808148051e-10,
            -0.01485584890983503,
            -3.874644820683141e-09
          ],
          [
            -4.4576029413371385e-10,
            -0.01861358620205613,
            -4.840470739437529e-09
          ],
          [
            -5.324473204951966e-10,
            -0.02238020048817113,
            -5.8044619736547295e-09
          ],
          [
            -6.176450501390813e-10,
            -0.026140325075005123,
            -6.7662830876277405e-09
          ],
          [
            -7.010230464988923e-10,
            -0.029876854936120502,
            -7.725574944798904e-09
          ]
        ],
        "unwrapped_reduced_polarization": [
          [
            7.01022241322037e-10,
            0.029876854936123586,
            7.725574701451092e-09
          ],
          [
            6.176421800756027e-10,
            0.02614032507500763,
            6.766282112653866e-09
          ],
          [
            5.324501673009073e-10,
            0.02238020048817186,
            5.804462757864321e-09
          ],
          [
            4.4576192304080903e-10,
            0.018613586202059208,
            4.840470018747362e-09
          ],
          [
            3.5789434794032667e-10,
            0.01485584890983683,
            3.874646552299874e-09
          ],
          [
            2.6912730173626906e-10,
            0.011115775900282518,
            2.907308939205345e-09
          ],
          [
            1.7973649795463685e-10,
            0.0073958933341754605,
            1.9388392340190865e-09
          ],
          [
            8.996275637103674e-11,
            0.0036931010800953156,
            9.696075490628598e-10
          ],
          [
            5.520600448681771e-16,
            7.767224363686154e-16,
            8.223597144007673e-16
          ],
          [
            -8.995973400514669e-11,
            -0.0036931010800937032,
            -9.696089069610967e-10
          ],
          [
            -1.7973514218033935e-10,
            -0.007395893334173167,
            -1.938837808583631e-09
          ],
          [
            -2.6912504210527817e-10,
            -0.011115775900280516,
            -2.9073093645988773e-09
          ],
          [
            -3.578937808148051e-10,
            -0.01485584890983503,
            -3.874644820683141e-09
          ],
          [
            -4.4576029413371385e-10,
            -0.01861358620205613,
            -4.840470739437529e-09
          ],
          [
            -5.324473204951966e-10,
            -0.02238020048817113,
            -5.8044619736547295e-09
          ],
          [
            -6.176450501390813e-10,
            -0.026140325075005123,
            -6.7662830876277405e-09
          ],
          [
            -7.010230464988923e-10,
            -0.029876854936120502,
            -7.725574944798904e-09
          ]
        ],
        "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": [
          [
            7.010222402570321e-10,
            0.029876854936123576,
            7.7255747354954e-09
          ],
          [
            6.176421596393311e-10,
            0.02614032507500763,
            6.766282090175935e-09
          ],
          [
            5.324501950454419e-10,
            0.02238020048817191,
            5.804462799297028e-09
          ],
          [
            4.457618718589629e-10,
            0.018613586202059218,
            4.840470024802812e-09
          ],
          [
            3.578943807980295e-10,
            0.014855848909836822,
            3.874646603563292e-09
          ],
          [
            2.6912727602024233e-10,
            0.011115775900282565,
            2.9073089491404858e-09
          ],
          [
            1.7973644794722077e-10,
            0.007395893334175452,
            1.9388392002994692e-09
          ],
          [
            8.996270395300598e-11,
            0.003693101080095351,
            9.696075053966524e-10
          ],
          [
            5.551115123125783e-16,
            7.771561172376096e-16,
            7.771561172376096e-16
          ],
          [
            -8.99597063508395e-11,
            -0.003693101080093686,
            -9.696088931754332e-10
          ],
          [
            -1.7973511567959122e-10,
            -0.007395893334173176,
            -1.9388378125206884e-09
          ],
          [
            -2.691250555741931e-10,
            -0.011115775900280511,
            -2.9073093377185444e-09
          ],
          [
            -3.5789377017536594e-10,
            -0.014855848909835045,
            -3.874644827206453e-09
          ],
          [
            -4.457603175467284e-10,
            -0.01861358620205611,
            -4.840470746447778e-09
          ],
          [
            -5.324473084655779e-10,
            -0.02238020048817113,
            -5.804461966629759e-09
          ],
          [
            -6.176450462191951e-10,
            -0.026140325075005133,
            -6.766283089376657e-09
          ],
          [
            -7.010230729243005e-10,
            -0.029876854936120523,
            -7.725574957540005e-09
          ]
        ]
      },
      "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,
        0.5,
        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": [
              7.010226600200283e-10,
              0.029876854936123777,
              7.725575239653887e-09
            ],
            "branch_aligned_reduced_polarization": [
              7.010226600200283e-10,
              0.029876854936123798,
              7.725575239653887e-09
            ],
            "target_residual": 0.47012314506387626,
            "energy_eV": -286.3586778746883,
            "max_atomic_step_A": 0.05200842552961125,
            "max_log_strain_component": 0.0008088025765600811,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.5656196517442671,
            "cell_principal_stretches": [
              0.9992395724134197,
              0.9992395693653833,
              0.9991915244160804
            ],
            "cell_volume_ratio": 0.9976724735565508,
            "cell_rmsd_from_input_A": 0.009569686752708547
          },
          {
            "iteration": 1,
            "reduced_polarization": [
              3.9364436266944614e-11,
              0.4992782377135399,
              -1.9617343646379856e-11
            ],
            "branch_aligned_reduced_polarization": [
              3.9364436266944614e-11,
              0.4992782377135399,
              -1.9617343646379856e-11
            ],
            "target_residual": 0.000721762286460094,
            "energy_eV": -285.2286334960958
          }
        ],
        "iterations": 1
      },
      "parent": {
        "candidate_id": "bec_projection_01",
        "source": "MACEField_BEC_backprojection",
        "spacegroup": "P6_3",
        "spacegroup_number": 173,
        "pointgroup": "6",
        "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": 0.000721762286460094,
        "parent_symmetrization_rmsd_A": 0.05443818779405262,
        "parent_cell_rmsd_A": 0.009569686752708547,
        "energy_eV": -285.2286334960958,
        "reduced_polarization": [
          3.9364436266944614e-11,
          0.4992782377135399,
          -1.9617343646379856e-11
        ],
        "cartesian_polarization_e_A2": [
          5.208654547897482e-13,
          0.005421649734777101,
          8.946575533285708e-14
        ],
        "ranking_score": 0.5582741340551499
      },
      "branch_status": "awaiting_branch_sampling"
    },
    {
      "orbit_id": 2,
      "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": [
              7.010226600200283e-10,
              0.029876854936123777,
              7.725575239653887e-09
            ],
            "branch_aligned_reduced_polarization": [
              7.010226600200283e-10,
              0.029876854936123777,
              7.72557523509576e-09
            ],
            "target_residual": 0.5008918233863465,
            "energy_eV": -286.3586778746883,
            "max_atomic_step_A": 0.08089998317752717,
            "max_log_strain_component": 0.0023838165772174166,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.5656196517442671,
            "cell_principal_stretches": [
              1.0028140715369618,
              1.0000483455053952,
              0.9972932952676928
            ],
            "cell_volume_ratio": 1.0001481002717643,
            "cell_rmsd_from_input_A": 0.024664554676609614
          },
          {
            "iteration": 1,
            "reduced_polarization": [
              -0.0007498093960312289,
              0.0025298010913018874,
              0.4957088845055357
            ],
            "branch_aligned_reduced_polarization": [
              -0.0007498093960312289,
              0.0025298010913018874,
              0.4957088845055357
            ],
            "target_residual": 0.005037437828773737,
            "energy_eV": -284.13994413683486,
            "max_atomic_step_A": 0.000754567732215234,
            "max_log_strain_component": 2.1400236074828758e-05,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.5656196517442671,
            "cell_principal_stretches": [
              1.0028411161098656,
              1.0000525546077688,
              0.9972750604373879
            ],
            "cell_volume_ratio": 1.0001609949840737,
            "cell_rmsd_from_input_A": 0.02485700441271108
          },
          {
            "iteration": 2,
            "reduced_polarization": [
              -3.91489020617371e-07,
              2.201102845984639e-06,
              0.49999817240487165
            ],
            "branch_aligned_reduced_polarization": [
              -3.91489020617371e-07,
              2.201102845984639e-06,
              0.49999817240487165
            ],
            "target_residual": 2.8875978502930557e-06,
            "energy_eV": -284.1030158359305
          }
        ],
        "iterations": 2
      },
      "parent": {
        "candidate_id": "bec_projection_02",
        "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": [
          0.0,
          0.0,
          0.5
        ],
        "formal_class": [
          0.0,
          0.0,
          0.5
        ],
        "target_residual": 2.8875978502930557e-06,
        "parent_symmetrization_rmsd_A": 0.07690846593387833,
        "parent_cell_rmsd_A": 0.02485700441271108,
        "energy_eV": -284.1030158359305,
        "reduced_polarization": [
          -3.91489020617371e-07,
          2.201102845984639e-06,
          0.49999817240487165
        ],
        "cartesian_polarization_e_A2": [
          -0.003567461640752681,
          -1.9831565174341193e-05,
          0.006179015636506115
        ],
        "ranking_score": 0.5831284922327566
      },
      "branch_status": "awaiting_branch_sampling"
    },
    {
      "orbit_id": 3,
      "formal_class": [
        0.5,
        0.0,
        0.0
      ],
      "formal_classes_in_orbit": [
        [
          0.5,
          0.0,
          0.0
        ]
      ],
      "target_reduced_polarization": [
        0.5,
        0.0,
        0.0
      ],
      "bec_backprojection": {
        "converged_to_target": true,
        "history": [
          {
            "iteration": 0,
            "reduced_polarization": [
              7.010226600200283e-10,
              0.029876854936123777,
              7.725575239653887e-09
            ],
            "branch_aligned_reduced_polarization": [
              7.010226843462419e-10,
              0.029876854936123777,
              7.725575239653887e-09
            ],
            "target_residual": 0.500891830398392,
            "energy_eV": -286.3586778746883,
            "max_atomic_step_A": 0.080899932864981,
            "max_log_strain_component": 0.0027602147695226635,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.5656196517442671,
            "cell_principal_stretches": [
              1.0028140712984854,
              1.0000483455754703,
              0.9972932954675496
            ],
            "cell_volume_ratio": 1.000148100304434,
            "cell_rmsd_from_input_A": 0.02458302296752665
          },
          {
            "iteration": 1,
            "reduced_polarization": [
              0.4964586905840073,
              0.002529810781713144,
              0.0007498041539878276
            ],
            "branch_aligned_reduced_polarization": [
              0.4964586905840073,
              0.002529810781713144,
              0.0007498041539878276
            ],
            "target_residual": 0.004416222508027405,
            "energy_eV": -284.1399457214069,
            "max_atomic_step_A": 0.0007545674328456646,
            "max_log_strain_component": 2.2641283653367056e-05,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.5656196517442671,
            "cell_principal_stretches": [
              1.0028411158943926,
              1.00005255469188,
              0.9972750606497187
            ],
            "cell_volume_ratio": 1.0001609950662436,
            "cell_rmsd_from_input_A": 0.02479761659613782
          },
          {
            "iteration": 2,
            "reduced_polarization": [
              0.4999985638771871,
              2.201194298196954e-06,
              3.9148800970504576e-07
            ],
            "branch_aligned_reduced_polarization": [
              0.4999985638771871,
              2.201194298196954e-06,
              3.9148800970504576e-07
            ],
            "target_residual": 2.6572481882329455e-06,
            "energy_eV": -284.10301743856445
          }
        ],
        "iterations": 2
      },
      "parent": {
        "candidate_id": "bec_projection_03",
        "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,
          0.0,
          0.0
        ],
        "formal_class": [
          0.5,
          0.0,
          0.0
        ],
        "target_residual": 2.6572481882329455e-06,
        "parent_symmetrization_rmsd_A": 0.07690843091792972,
        "parent_cell_rmsd_A": 0.02479761659613782,
        "energy_eV": -284.10301743856445,
        "reduced_polarization": [
          0.4999985638771871,
          2.201194298196954e-06,
          3.9148800970504576e-07
        ],
        "cartesian_polarization_e_A2": [
          0.007134915172608563,
          -1.983156224430617e-05,
          4.897041401085477e-09
        ],
        "ranking_score": 0.5831131495633406
      },
      "branch_status": "awaiting_branch_sampling"
    },
    {
      "orbit_id": 4,
      "formal_class": [
        0.0,
        0.5,
        0.5
      ],
      "formal_classes_in_orbit": [
        [
          0.0,
          0.5,
          0.5
        ]
      ],
      "target_reduced_polarization": [
        0.0,
        0.5,
        0.5
      ],
      "bec_backprojection": {
        "converged_to_target": true,
        "history": [
          {
            "iteration": 0,
            "reduced_polarization": [
              7.010226600200283e-10,
              0.029876854936123777,
              7.725575239653887e-09
            ],
            "branch_aligned_reduced_polarization": [
              7.010226600200283e-10,
              0.029876854936123798,
              7.72557523509576e-09
            ],
            "target_residual": 0.6863058820957133,
            "energy_eV": -286.3586778746883,
            "max_atomic_step_A": 0.0961399136150484,
            "max_log_strain_component": 0.0023838165512247962,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.5656196517442671,
            "cell_principal_stretches": [
              1.001977543283536,
              0.9992395712892463,
              0.9964611645843594
            ],
            "cell_volume_ratio": 0.9976724735299296,
            "cell_rmsd_from_input_A": 0.026383532502648816
          },
          {
            "iteration": 1,
            "reduced_polarization": [
              -0.0007034684986063811,
              0.49860541717334295,
              0.49606568601392126
            ],
            "branch_aligned_reduced_polarization": [
              -0.0007034684986063811,
              0.49860541717334295,
              0.49606568601392126
            ],
            "target_residual": 0.004233031505906031,
            "energy_eV": -282.9084091532343,
            "max_atomic_step_A": 0.0006548838374907674,
            "max_log_strain_component": 1.9543704329087667e-05,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.5656196517442671,
            "cell_principal_stretches": [
              1.0019957599543041,
              0.9992372141604492,
              0.996438198909593
            ],
            "cell_volume_ratio": 0.9976652645006302,
            "cell_rmsd_from_input_A": 0.02655538065521399
          },
          {
            "iteration": 2,
            "reduced_polarization": [
              1.6471992572659957e-06,
              0.5000024792348653,
              0.5000004215666913
            ],
            "branch_aligned_reduced_polarization": [
              1.6471992572659957e-06,
              0.5000024792348653,
              0.5000004215666913
            ],
            "target_residual": 3.0062583697457583e-06,
            "energy_eV": -282.86711265958627
          }
        ],
        "iterations": 2
      },
      "parent": {
        "candidate_id": "bec_projection_04",
        "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": [
          0.0,
          0.5,
          0.5
        ],
        "formal_class": [
          0.0,
          0.5,
          0.5
        ],
        "target_residual": 3.0062583697457583e-06,
        "parent_symmetrization_rmsd_A": 0.09450867149200622,
        "parent_cell_rmsd_A": 0.02655538065521399,
        "energy_eV": -282.86711265958627,
        "reduced_polarization": [
          1.6471992572659957e-06,
          0.5000024792348653,
          0.5000004215666913
        ],
        "cartesian_polarization_e_A2": [
          -0.0035658612008031593,
          0.005409686846926858,
          0.006176400934297587
        ],
        "ranking_score": 0.6011535291725492
      },
      "branch_status": "awaiting_branch_sampling"
    },
    {
      "orbit_id": 5,
      "formal_class": [
        0.5,
        0.5,
        0.0
      ],
      "formal_classes_in_orbit": [
        [
          0.5,
          0.5,
          0.0
        ]
      ],
      "target_reduced_polarization": [
        0.5,
        0.5,
        0.0
      ],
      "bec_backprojection": {
        "converged_to_target": true,
        "history": [
          {
            "iteration": 0,
            "reduced_polarization": [
              7.010226600200283e-10,
              0.029876854936123777,
              7.725575239653887e-09
            ],
            "branch_aligned_reduced_polarization": [
              7.010226843462419e-10,
              0.029876854936123798,
              7.725575239653887e-09
            ],
            "target_residual": 0.6863058872133677,
            "energy_eV": -286.3586778746883,
            "max_atomic_step_A": 0.09613983222462538,
            "max_log_strain_component": 0.0027602147864737546,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.5656196517442671,
            "cell_principal_stretches": [
              1.0019775428637407,
              0.9992395718141363,
              0.9964611645109622
            ],
            "cell_volume_ratio": 0.9976724735625183,
            "cell_rmsd_from_input_A": 0.026307797490901084
          },
          {
            "iteration": 1,
            "reduced_polarization": [
              0.49676916083161554,
              0.4986054258562176,
              0.000703463867926767
            ],
            "branch_aligned_reduced_polarization": [
              0.49676916083161554,
              0.4986054258562176,
              0.000703463867926767
            ],
            "target_residual": 0.003588595851855167,
            "energy_eV": -282.9084106820556,
            "max_atomic_step_A": 0.0006548815041648708,
            "max_log_strain_component": 2.0628251673477055e-05,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.5656196517442671,
            "cell_principal_stretches": [
              1.001995759495822,
              0.9992372147088175,
              0.9964381988970679
            ],
            "cell_volume_ratio": 0.9976652645790957,
            "cell_rmsd_from_input_A": 0.02649888189067256
          },
          {
            "iteration": 2,
            "reduced_polarization": [
              0.49999877442720053,
              0.5000024793043477,
              -1.6471613478104966e-06
            ],
            "branch_aligned_reduced_polarization": [
              0.49999877442720053,
              0.5000024793043477,
              -1.6471613478104966e-06
            ],
            "target_residual": 3.2190245791399963e-06,
            "energy_eV": -282.8671143412589
          }
        ],
        "iterations": 2
      },
      "parent": {
        "candidate_id": "bec_projection_05",
        "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": 3.2190245791399963e-06,
        "parent_symmetrization_rmsd_A": 0.09450864098258384,
        "parent_cell_rmsd_A": 0.02649888189067256,
        "energy_eV": -282.8671143412589,
        "reduced_polarization": [
          0.49999877442720053,
          0.5000024793043477,
          -1.6471613478104966e-06
        ],
        "cartesian_polarization_e_A2": [
          0.0071318505523714285,
          0.005409686848871534,
          -7.374603352025344e-08
        ],
        "ranking_score": 0.6011397995044103
      },
      "branch_status": "awaiting_branch_sampling"
    },
    {
      "orbit_id": 6,
      "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": [
              7.010226600200283e-10,
              0.029876854936123777,
              7.725575239653887e-09
            ],
            "branch_aligned_reduced_polarization": [
              7.010226843462419e-10,
              0.029876854936123777,
              7.72557523509576e-09
            ],
            "target_residual": 0.7077376760031052,
            "energy_eV": -286.3586778746883,
            "max_atomic_step_A": 0.08089982161125486,
            "max_log_strain_component": 0.0023970148511027983,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.5656196517442671,
            "cell_principal_stretches": [
              1.0028140702439834,
              1.0000483458443261,
              0.9972932962215199
            ],
            "cell_volume_ratio": 1.0001481002777466,
            "cell_rmsd_from_input_A": 0.015580701060803753
          },
          {
            "iteration": 1,
            "reduced_polarization": [
              0.49570888334153757,
              0.0025298027768782877,
              0.4964586988002332
            ],
            "branch_aligned_reduced_polarization": [
              0.49570888334153757,
              0.0025298027768782877,
              0.4964586988002332
            ],
            "target_residual": 0.0061118244783292626,
            "energy_eV": -284.13994296693465,
            "max_atomic_step_A": 0.0007545659616953504,
            "max_log_strain_component": 1.7815576454317784e-05,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.5656196517442671,
            "cell_principal_stretches": [
              1.0028411147941405,
              1.0000525549612058,
              0.997275061407228
            ],
            "cell_volume_ratio": 1.0001609949979875,
            "cell_rmsd_from_input_A": 0.01571040398512581
          },
          {
            "iteration": 2,
            "reduced_polarization": [
              0.4999981723912462,
              2.201147291340443e-06,
              0.49999856389808434
            ],
            "branch_aligned_reduced_polarization": [
              0.4999981723912462,
              2.201147291340443e-06,
              0.49999856389808434
            ],
            "target_residual": 3.201186009472117e-06,
            "energy_eV": -284.10301466892486
          }
        ],
        "iterations": 2
      },
      "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,
          0.0,
          0.5
        ],
        "formal_class": [
          0.5,
          0.0,
          0.5
        ],
        "target_residual": 3.201186009472117e-06,
        "parent_symmetrization_rmsd_A": 0.0769084292414505,
        "parent_cell_rmsd_A": 0.01571040398512581,
        "energy_eV": -284.10301466892486,
        "reduced_polarization": [
          0.4999981723912462,
          2.201147291340443e-06,
          0.49999856389808434
        ],
        "cartesian_polarization_e_A2": [
          0.003567453532809997,
          -1.9831557074403422e-05,
          0.006179020531862689
        ],
        "ranking_score": 0.5808424326097509
      },
      "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": true,
        "history": [
          {
            "iteration": 0,
            "reduced_polarization": [
              7.010226600200283e-10,
              0.029876854936123777,
              7.725575239653887e-09
            ],
            "branch_aligned_reduced_polarization": [
              7.010226843462419e-10,
              0.029876854936123798,
              7.72557523509576e-09
            ],
            "target_residual": 0.84912647061445,
            "energy_eV": -286.3586778746883,
            "max_atomic_step_A": 0.09613971133174921,
            "max_log_strain_component": 0.0023970148251101775,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.5656196517442671,
            "cell_principal_stretches": [
              1.0019775431055873,
              0.999239569456157,
              0.9964611665952815
            ],
            "cell_volume_ratio": 0.9976724735358972,
            "cell_rmsd_from_input_A": 0.01824141802365405
          },
          {
            "iteration": 1,
            "reduced_polarization": [
              0.49606569456065175,
              0.49860543714248173,
              0.4967691609599589
            ],
            "branch_aligned_reduced_polarization": [
              0.49606569456065175,
              0.49860543714248173,
              0.4967691609599589
            ],
            "target_residual": 0.005278435919503863,
            "energy_eV": -282.90840760906,
            "max_atomic_step_A": 0.0006548804593071512,
            "max_log_strain_component": 1.618552116790926e-05,
            "step_scale": 1.0,
            "strain_jacobian_refreshed": false,
            "strain_jacobian_frobenius_norm": 0.5656196517442671,
            "cell_principal_stretches": [
              1.0019957597595173,
              0.9992372123599856,
              0.9964382010084177
            ],
            "cell_volume_ratio": 0.9976652646104646,
            "cell_rmsd_from_input_A": 0.018355511727287693
          },
          {
            "iteration": 2,
            "reduced_polarization": [
              0.5000004216147181,
              0.50000247926693,
              0.49999877439559104
            ],
            "branch_aligned_reduced_polarization": [
              0.5000004216147181,
              0.50000247926693,
              0.49999877439559104
            ],
            "target_residual": 2.7976114183167935e-06,
            "energy_eV": -282.86711127229347
          }
        ],
        "iterations": 2
      },
      "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": 2.7976114183167935e-06,
        "parent_symmetrization_rmsd_A": 0.09450863909527905,
        "parent_cell_rmsd_A": 0.018355511727287693,
        "energy_eV": -282.86711127229347,
        "reduced_polarization": [
          0.5000004216147181,
          0.50000247926693,
          0.49999877439559104
        ],
        "cartesian_polarization_e_A2": [
          0.0035659893522377467,
          0.005409686854426875,
          0.006176327185978974
        ],
        "ranking_score": 0.5991031122499376
      },
      "branch_status": "awaiting_branch_sampling"
    }
  ],
  "sampled_polarization_branches": [
    {
      "orbit_id": 0,
      "candidate_id": "inversion_parent_endpoint_00",
      "formal_class": [
        0.0,
        0.0,
        0.0
      ],
      "construction": "MACEField-BEC-parent plus variable-cell P-N-P path and symmetric log-strain continuation beyond both polar endpoints",
      "geometry_diagnostics": {
        "collision_aware": false,
        "permutations_tested": 1,
        "selected_order": [
          0,
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41
        ],
        "endpoint_rmsd_A": 0.05193962086963845,
        "minimum_distance_A_by_image": [
          1.55943562892009,
          1.5595356391236603,
          1.5596357392477713,
          1.5597359292751107,
          1.5598362091883533,
          1.559936578970166,
          1.5600370386032028,
          1.5601375880701065,
          1.5602382273535065
        ],
        "minimum_distance_A": 1.55943562892009,
        "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": [
          723.1110534352588,
          723.1110534352588,
          723.1110534352588,
          723.1110534352588,
          723.1110534352588,
          723.1110534352588,
          723.1110534352588,
          723.1110534352588,
          723.1110534352588
        ],
        "cell_deformation_log_strain_norm": 0.0
      },
      "parent_reduced_polarization": [
        5.520600448729991e-16,
        7.768486653457028e-16,
        8.223597143952463e-16
      ],
      "incoming": {
        "reached": true,
        "construction": "variable_cell_linear_interpolation",
        "continuation_fractions": [
          0.0,
          0.125,
          0.25,
          0.375,
          0.5,
          0.625,
          0.75,
          0.875,
          1.0
        ],
        "energies_eV": [
          -286.3586778746883,
          -286.3638052341681,
          -286.3682424620263,
          -286.37198414347813,
          -286.37502809844113,
          -286.37737809090186,
          -286.37904311413837,
          -286.3800350579346,
          -286.3803643219708
        ],
        "cartesian_polarizations_e_A2": [
          [
            -4.512271409380128e-11,
            0.00032393878337339855,
            9.548322695039293e-11
          ],
          [
            -3.94674527649243e-11,
            0.0002834255854536003,
            8.362697605545938e-11
          ],
          [
            -3.38200202610153e-11,
            0.00024265656252276768,
            7.173949592774788e-11
          ],
          [
            -2.8178432444759037e-11,
            0.00020181717524827482,
            5.982515414158319e-11
          ],
          [
            -2.2540611802186944e-11,
            0.00016107403647808323,
            4.7888185721162755e-11
          ],
          [
            -1.69048233714674e-11,
            0.00012052242209186353,
            3.593250340390971e-11
          ],
          [
            -1.1269858563745883e-11,
            8.018972190193575e-05,
            2.3962829142976012e-11
          ],
          [
            -5.63492155575314e-12,
            4.004232283882693e-05,
            1.198373729304485e-11
          ],
          [
            2.0105534714340465e-18,
            8.422955229235594e-18,
            1.0163846998944031e-17
          ]
        ],
        "raw_reduced_polarization": [
          [
            7.01022241322037e-10,
            0.029876854936123586,
            7.725574701451092e-09
          ],
          [
            6.176421800756027e-10,
            0.02614032507500763,
            6.766282112653866e-09
          ],
          [
            5.324501673009073e-10,
            0.02238020048817186,
            5.804462757864321e-09
          ],
          [
            4.4576192304080903e-10,
            0.018613586202059208,
            4.840470018747362e-09
          ],
          [
            3.5789434794032667e-10,
            0.01485584890983683,
            3.874646552299874e-09
          ],
          [
            2.6912730173626906e-10,
            0.011115775900282518,
            2.907308939205345e-09
          ],
          [
            1.7973649795463685e-10,
            0.0073958933341754605,
            1.9388392340190865e-09
          ],
          [
            8.996275637103674e-11,
            0.0036931010800953156,
            9.696075490628598e-10
          ],
          [
            5.520600448729991e-16,
            7.768486653457028e-16,
            8.223597143952463e-16
          ]
        ],
        "unwrapped_reduced_polarization": [
          [
            7.01022241322037e-10,
            0.029876854936123586,
            7.725574701451092e-09
          ],
          [
            6.176421800756027e-10,
            0.02614032507500763,
            6.766282112653866e-09
          ],
          [
            5.324501673009073e-10,
            0.02238020048817186,
            5.804462757864321e-09
          ],
          [
            4.4576192304080903e-10,
            0.018613586202059208,
            4.840470018747362e-09
          ],
          [
            3.5789434794032667e-10,
            0.01485584890983683,
            3.874646552299874e-09
          ],
          [
            2.6912730173626906e-10,
            0.011115775900282518,
            2.907308939205345e-09
          ],
          [
            1.7973649795463685e-10,
            0.0073958933341754605,
            1.9388392340190865e-09
          ],
          [
            8.996275637103674e-11,
            0.0036931010800953156,
            9.696075490628598e-10
          ],
          [
            5.520600448681771e-16,
            7.767224363686154e-16,
            8.223597144007673e-16
          ]
        ],
        "berry_integer_shifts": [
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ],
          [
            0,
            0,
            0
          ]
        ],
        "folded_reduced_polarization": [
          [
            7.010222402570321e-10,
            0.029876854936123576,
            7.7255747354954e-09
          ],
          [
            6.176421596393311e-10,
            0.02614032507500763,
            6.766282090175935e-09
          ],
          [
            5.324501950454419e-10,
            0.02238020048817191,
            5.804462799297028e-09
          ],
          [
            4.457618718589629e-10,
            0.018613586202059218,
            4.840470024802812e-09
          ],
          [
            3.578943807980295e-10,
            0.014855848909836822,
            3.874646603563292e-09
          ],
          [
            2.6912727602024233e-10,
            0.011115775900282565,
            2.9073089491404858e-09
          ],
          [
            1.7973644794722077e-10,
            0.007395893334175452,
            1.9388392002994692e-09
          ],
          [
            8.996270395300598e-11,
            0.003693101080095351,
            9.696075053966524e-10
          ],
          [
            5.551115123125783e-16,
            7.771561172376096e-16,
            7.771561172376096e-16
          ]
        ]
      },
      "reflected": {
        "reached": true,
        "construction": "reflect_displacements_about_reconstructed_parent",
        "energies_eV": [
          -286.3803643219708,
          -286.3800350579346,
          -286.3790431141384,
          -286.37737809090186,
          -286.3750280984412,
          -286.37198414347824,
          -286.36824246202633,
          -286.3638052341682,
          -286.3586778746883
        ],
        "cartesian_polarizations_e_A2": [
          [
            2.0105534714340465e-18,
            8.422955229235594e-18,
            1.0163846998944031e-17
          ],
          [
            5.634974378585406e-12,
            -4.004232283880945e-05,
            -1.1983754075809958e-11
          ],
          [
            1.1269867741044099e-11,
            -8.018972190191088e-05,
            -2.396281152549351e-11
          ],
          [
            1.6904858654969284e-11,
            -0.00012052242209184182,
            -3.593250866150526e-11
          ],
          [
            2.2540607539574465e-11,
            -0.00016107403647806372,
            -4.788816431947293e-11
          ],
          [
            2.8178460834110912e-11,
            -0.00020181717524824142,
            -5.982516304885875e-11
          ],
          [
            3.382005529295848e-11,
            -0.00024265656252275974,
            -7.173948623541232e-11
          ],
          [
            3.946741876229462e-11,
            -0.00028342558545357306,
            -8.362698810552107e-11
          ],
          [
            4.512270433927829e-11,
            -0.0003239387833733651,
            -9.548322995801829e-11
          ]
        ],
        "raw_reduced_polarization": [
          [
            5.520600448729991e-16,
            7.768486653457028e-16,
            8.223597143952463e-16
          ],
          [
            -8.995973400514669e-11,
            -0.0036931010800937032,
            -9.696089069610967e-10
          ],
          [
            -1.7973514218033935e-10,
            -0.007395893334173167,
            -1.938837808583631e-09
          ],
          [
            -2.6912504210527817e-10,
            -0.011115775900280516,
            -2.9073093645988773e-09
          ],
          [
            -3.578937808148051e-10,
            -0.01485584890983503,
            -3.874644820683141e-09
          ],
          [
            -4.4576029413371385e-10,
            -0.01861358620205613,
            -4.840470739437529e-09
          ],
          [
            -5.324473204951966e-10,
            -0.02238020048817113,
            -5.8044619736547295e-09
          ],
          [
            -6.176450501390813e-10,
            -0.026140325075005123,
            -6.7662830876277405e-09
          ],
          [
            -7.010230464988923e-10,
            -0.029876854936120502,
            -7.725574944798904e-09
          ]
        ],
        "unwrapped_reduced_polarization": [
          [
            5.520600448729991e-16,
            7.768486653457028e-16,
            8.223597143952463e-16
          ],
          [
            -8.995973400514669e-11,
            -0.0036931010800937032,
            -9.696089069610967e-10
          ],
          [
            -1.7973514218033935e-10,
            -0.007395893334173167,
            -1.938837808583631e-09
          ],
          [
            -2.6912504210527817e-10,
            -0.011115775900280516,
            -2.9073093645988773e-09
          ],
          [
            -3.578937808148051e-10,
            -0.01485584890983503,
            -3.874644820683141e-09
          ],
          [
            -4.4576029413371385e-10,
            -0.01861358620205613,
            -4.840470739437529e-09
          ],
          [
            -5.324473204951966e-10,
            -0.02238020048817113,
            -5.8044619736547295e-09
          ],
          [
            -6.176450501390813e-10,
            -0.026140325075005123,
            -6.7662830876277405e-09
          ],
          [
            -7.010230464988923e-10,
            -0.029876854936120502,
            -7.725574944798904e-09
          ]
        ],
        "gauge_integer_shift": [
          0,
          0,
          0
        ],
        "expected_opposite_endpoint_reduced_polarization": [
          -7.010211372019472e-10,
          -0.029876854936122035,
          -7.725573056731663e-09
        ],
        "actual_opposite_endpoint_branch_residual": 3.0922194842755067e-15
      },
      "pnp_branch": {
        "construction": "incoming_path_concatenated_with_parent_reflection",
        "reduced_polarization": [
          [
            7.01022241322037e-10,
            0.029876854936123586,
            7.725574701451092e-09
          ],
          [
            6.176421800756027e-10,
            0.02614032507500763,
            6.766282112653866e-09
          ],
          [
            5.324501673009073e-10,
            0.02238020048817186,
            5.804462757864321e-09
          ],
          [
            4.4576192304080903e-10,
            0.018613586202059208,
            4.840470018747362e-09
          ],
          [
            3.5789434794032667e-10,
            0.01485584890983683,
            3.874646552299874e-09
          ],
          [
            2.6912730173626906e-10,
            0.011115775900282518,
            2.907308939205345e-09
          ],
          [
            1.7973649795463685e-10,
            0.0073958933341754605,
            1.9388392340190865e-09
          ],
          [
            8.996275637103674e-11,
            0.0036931010800953156,
            9.696075490628598e-10
          ],
          [
            5.520600448729991e-16,
            7.768486653457028e-16,
            8.223597143952463e-16
          ],
          [
            -8.995973400514669e-11,
            -0.0036931010800937032,
            -9.696089069610967e-10
          ],
          [
            -1.7973514218033935e-10,
            -0.007395893334173167,
            -1.938837808583631e-09
          ],
          [
            -2.6912504210527817e-10,
            -0.011115775900280516,
            -2.9073093645988773e-09
          ],
          [
            -3.578937808148051e-10,
            -0.01485584890983503,
            -3.874644820683141e-09
          ],
          [
            -4.4576029413371385e-10,
            -0.01861358620205613,
            -4.840470739437529e-09
          ],
          [
            -5.324473204951966e-10,
            -0.02238020048817113,
            -5.8044619736547295e-09
          ],
          [
            -6.176450501390813e-10,
            -0.026140325075005123,
            -6.7662830876277405e-09
          ],
          [
            -7.010230464988923e-10,
            -0.029876854936120502,
            -7.725574944798904e-09
          ]
        ],
        "unwrapped_reduced_polarization": [
          [
            7.01022241322037e-10,
            0.029876854936123586,
            7.725574701451092e-09
          ],
          [
            6.176421800756027e-10,
            0.02614032507500763,
            6.766282112653866e-09
          ],
          [
            5.324501673009073e-10,
            0.02238020048817186,
            5.804462757864321e-09
          ],
          [
            4.4576192304080903e-10,
            0.018613586202059208,
            4.840470018747362e-09
          ],
          [
            3.5789434794032667e-10,
            0.01485584890983683,
            3.874646552299874e-09
          ],
          [
            2.6912730173626906e-10,
            0.011115775900282518,
            2.907308939205345e-09
          ],
          [
            1.7973649795463685e-10,
            0.0073958933341754605,
            1.9388392340190865e-09
          ],
          [
            8.996275637103674e-11,
            0.0036931010800953156,
            9.696075490628598e-10
          ],
          [
            5.520600448681771e-16,
            7.767224363686154e-16,
            8.223597144007673e-16
          ],
          [
            -8.995973400514669e-11,
            -0.0036931010800937032,
            -9.696089069610967e-10
          ],
          [
            -1.7973514218033935e-10,
            -0.007395893334173167,
            -1.938837808583631e-09
          ],
          [
            -2.6912504210527817e-10,
            -0.011115775900280516,
            -2.9073093645988773e-09
          ],
          [
            -3.578937808148051e-10,
            -0.01485584890983503,
            -3.874644820683141e-09
          ],
          [
            -4.4576029413371385e-10,
            -0.01861358620205613,
            -4.840470739437529e-09
          ],
          [
            -5.324473204951966e-10,
            -0.02238020048817113,
            -5.8044619736547295e-09
          ],
          [
            -6.176450501390813e-10,
            -0.026140325075005123,
            -6.7662830876277405e-09
          ],
          [
            -7.010230464988923e-10,
            -0.029876854936120502,
            -7.725574944798904e-09
          ]
        ],
        "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": [
          [
            7.010222402570321e-10,
            0.029876854936123576,
            7.7255747354954e-09
          ],
          [
            6.176421596393311e-10,
            0.02614032507500763,
            6.766282090175935e-09
          ],
          [
            5.324501950454419e-10,
            0.02238020048817191,
            5.804462799297028e-09
          ],
          [
            4.457618718589629e-10,
            0.018613586202059218,
            4.840470024802812e-09
          ],
          [
            3.578943807980295e-10,
            0.014855848909836822,
            3.874646603563292e-09
          ],
          [
            2.6912727602024233e-10,
            0.011115775900282565,
            2.9073089491404858e-09
          ],
          [
            1.7973644794722077e-10,
            0.007395893334175452,
            1.9388392002994692e-09
          ],
          [
            8.996270395300598e-11,
            0.003693101080095351,
            9.696075053966524e-10
          ],
          [
            5.551115123125783e-16,
            7.771561172376096e-16,
            7.771561172376096e-16
          ],
          [
            -8.99597063508395e-11,
            -0.003693101080093686,
            -9.696088931754332e-10
          ],
          [
            -1.7973511567959122e-10,
            -0.007395893334173176,
            -1.9388378125206884e-09
          ],
          [
            -2.691250555741931e-10,
            -0.011115775900280511,
            -2.9073093377185444e-09
          ],
          [
            -3.5789377017536594e-10,
            -0.014855848909835045,
            -3.874644827206453e-09
          ],
          [
            -4.457603175467284e-10,
            -0.01861358620205611,
            -4.840470746447778e-09
          ],
          [
            -5.324473084655779e-10,
            -0.02238020048817113,
            -5.804461966629759e-09
          ],
          [
            -6.176450462191951e-10,
            -0.026140325075005133,
            -6.766283089376657e-09
          ],
          [
            -7.010230729243005e-10,
            -0.029876854936120523,
            -7.725574957540005e-09
          ]
        ]
      },
      "incoming_structure_ids": [
        "incoming_00_000",
        "incoming_00_001",
        "incoming_00_002",
        "incoming_00_003",
        "incoming_00_004",
        "incoming_00_005",
        "incoming_00_006",
        "incoming_00_007",
        "incoming_00_008"
      ],
      "reflected_structure_ids": [
        "reflected_00_001",
        "reflected_00_002",
        "reflected_00_003",
        "reflected_00_004",
        "reflected_00_005",
        "reflected_00_006",
        "reflected_00_007",
        "reflected_00_008"
      ],
      "positive_extension_structure_ids": [
        "extension_plus_00_000",
        "extension_plus_00_001",
        "extension_plus_00_002",
        "extension_plus_00_003"
      ],
      "negative_extension_structure_ids": [
        "extension_minus_00_000",
        "extension_minus_00_001",
        "extension_minus_00_002",
        "extension_minus_00_003"
      ],
      "extension": {
        "enabled": true,
        "fraction_beyond_polar_endpoint": 0.35,
        "images_per_side": 4,
        "construction": "continue fractional atomic displacements and symmetric log strain beyond +P; reflect these structures about N for the -P side",
        "positive_path_coordinates": [
          1.35,
          1.2625,
          1.175,
          1.0875
        ],
        "negative_path_coordinates": [
          -1.0875,
          -1.175,
          -1.2625,
          -1.35
        ]
      },
      "branch_coordinates": [
        1.35,
        1.2625,
        1.175,
        1.0875,
        1.0,
        0.875,
        0.75,
        0.625,
        0.5,
        0.375,
        0.25,
        0.125,
        0.0,
        -0.125,
        -0.25,
        -0.375,
        -0.5,
        -0.625,
        -0.75,
        -0.875,
        -1.0,
        -1.0875,
        -1.175,
        -1.2625,
        -1.35
      ],
      "parent": {
        "candidate_id": "inversion_parent_endpoint_00",
        "source": "same_species_inversion_center_projection_from_endpoint",
        "spacegroup": "P6_3/m",
        "spacegroup_number": 176,
        "pointgroup": "6/m",
        "has_inversion": true,
        "is_polar_point_group": false,
        "nonpolar_parent_hypothesis": true,
        "symmetry_tolerance_A": null,
        "target_reduced_polarization": [
          0.0,
          0.0,
          0.0
        ],
        "formal_class": [
          0.0,
          0.0,
          0.0
        ],
        "target_residual": 2.094179425110741e-15,
        "parent_symmetrization_rmsd_A": 0.05193962086963845,
        "parent_cell_rmsd_A": 0.0,
        "energy_eV": -286.3803643219708,
        "reduced_polarization": [
          7.146060528433051e-16,
          1.2621251490442015e-15,
          -1.5106176756370278e-15
        ],
        "cartesian_polarization_e_A2": [
          2.0977697435462127e-17,
          1.3684548996889662e-17,
          -1.8670280973534965e-17
        ],
        "ranking_score": 0.05193962086964264
      }
    }
  ],
  "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": 47,
      "full_response": 15,
      "energy_polarization": 32
    },
    "model_evaluations_for_recovery_and_path_properties": {
      "total": 72,
      "full_response": 40,
      "energy_polarization": 32
    },
    "elapsed_seconds": 701.7915928090224
  }
}
