diff --git a/emmet-core/emmet/core/mobility/migrationgraph.py b/emmet-core/emmet/core/mobility/migrationgraph.py index 879c64b89c..55ba6cdda2 100644 --- a/emmet-core/emmet/core/mobility/migrationgraph.py +++ b/emmet-core/emmet/core/mobility/migrationgraph.py @@ -1,10 +1,14 @@ from datetime import datetime -from typing import List, Union, Dict +from typing import List, Type, Union, Dict, Tuple, Sequence from pydantic import BaseModel, Field, validator +import numpy as np from emmet.core.base import EmmetBaseModel +from pymatgen.core import Structure +from pymatgen.analysis.structure_matcher import StructureMatcher from pymatgen.entries.computed_entries import ComputedEntry, ComputedStructureEntry from pymatgen.analysis.diffusion.neb.full_path_mapper import MigrationGraph +from pymatgen.analysis.diffusion.utils.supercells import get_sc_fromstruct class MigrationGraphDoc(EmmetBaseModel): @@ -14,13 +18,23 @@ class MigrationGraphDoc(EmmetBaseModel): Note: this doc is not self-contained within pymatgen, as it has dependence on pymatgen.analysis.diffusion, a namespace package aka pymatgen-diffusion. """ - battery_id: str = Field(None, description="The battery id for this MigrationGraphDoc") + battery_id: str = Field(..., description="The battery id for this MigrationGraphDoc") last_updated: datetime = Field( None, description="Timestamp for the most recent calculation for this MigrationGraph document.", ) + warnings: Sequence[str] = Field( + [], + description="Any warnings related to this property." + ) + + deprecated: bool = Field( + False, + description="Indicates whether a migration graph fails to be constructed from the provided entries. Defaults to False, indicating mg can be constructed from entries." + ) + hop_cutoff: float = Field( None, description="The numerical value in angstroms used to cap the maximum length of a hop." @@ -37,21 +51,62 @@ class MigrationGraphDoc(EmmetBaseModel): ) migration_graph: MigrationGraph = Field( - None, + ..., description="The MigrationGraph object as defined in pymatgen.analysis.diffusion." ) + populate_sc_fields: bool = Field( + True, + description="Flag indicating whether this document has populated the supercell fields" + ) + + min_length_sc: float = Field( + None, + description="The minimum length used to generate supercell using pymatgen." + ) + + minmax_num_atoms: Tuple[int, int] = Field( + None, + description="The min/max number of atoms used to genreate supercell using pymatgen." + ) + + matrix_supercell_structure: Structure = Field( + None, + description="The matrix suprcell structure that does not contain the mobile ions for the purpose of migration analysis." + ) + + conversion_matrix: List[List[Union[int, float]]] = Field( + None, + description="The conversion matrix used to convert unit cell to supercell." + ) + + inserted_ion_coords: Dict = Field( + None, + description="A dictionary containing all mobile ion fractional coordinates in terms of supercell." + ) + + insert_coords_combo: List[str] = Field( + None, + description="A list of combinations 'a+b' to designate hops in the supercell. Each combo should correspond to one unique hop in MigrationGraph." + ) + @classmethod def from_entries_and_distance( cls, battery_id: str, grouped_entries: List[ComputedStructureEntry], working_ion_entry: Union[ComputedEntry, ComputedStructureEntry], - hop_cutoff: float + hop_cutoff: float, + populate_sc_fields: bool = True, + ltol: float = 0.2, + stol: float = 0.3, + angle_tol: float = 5, + **kwargs, ) -> Union["MigrationGraphDoc", None]: """ This classmethod takes a group of ComputedStructureEntries (can also use ComputedEntry for wi) and generates a full sites structure. Then a MigrationGraph object is generated with with_distance() method with a designated cutoff. + If populate_sc_fields set to True, this method will populate the supercell related fields. Required kwargs are min_length_sc and minmax_num_atoms. """ ranked_structures = MigrationGraph.get_structure_from_entries( @@ -66,10 +121,178 @@ def from_entries_and_distance( max_distance=hop_cutoff ) - return cls( - battery_id=battery_id, - hop_cutoff=hop_cutoff, - entries_for_generation=grouped_entries, - working_ion_entry=working_ion_entry, - migration_graph=migration_graph + if not populate_sc_fields: + return cls( + battery_id=battery_id, + hop_cutoff=hop_cutoff, + entries_for_generation=grouped_entries, + working_ion_entry=working_ion_entry, + migration_graph=migration_graph, + **kwargs + ) + + else: + + if all(arg in kwargs for arg in ["min_length_sc", "minmax_num_atoms"]): + sm = StructureMatcher(ltol, stol, angle_tol) + host_sc, sc_mat, min_length_sc, minmax_num_atoms, coords_dict, combo = MigrationGraphDoc.generate_sc_fields( + mg=migration_graph, + min_length_sc=kwargs["min_length_sc"], + minmax_num_atoms=kwargs["minmax_num_atoms"], + sm=sm + ) + + return cls( + battery_id=battery_id, + hop_cutoff=hop_cutoff, + entries_for_generation=grouped_entries, + working_ion_entry=working_ion_entry, + migration_graph=migration_graph, + matrix_supercell_structure=host_sc, + conversion_matrix=sc_mat, + inserted_ion_coords=coords_dict, + insert_coords_combo=combo, + **kwargs + ) + + else: + raise TypeError("Please make sure to have kwargs min_length_sc and minmax_num_atoms if populate_sc_fields is set to True.") + + @staticmethod + def generate_sc_fields( + mg: MigrationGraph, + min_length_sc: float, + minmax_num_atoms: Tuple[int, int], + sm: StructureMatcher + ): + min_length_sc = min_length_sc + minmax_num_atoms = minmax_num_atoms + + sc_mat = get_sc_fromstruct( + base_struct=mg.structure, + min_atoms=minmax_num_atoms[0], + max_atoms=minmax_num_atoms[1], + min_length=min_length_sc ) + + sc_mat = sc_mat.tolist() + host_sc = mg.host_structure * sc_mat + + coords_dict = MigrationGraphDoc.ordered_sc_site_dict(mg.only_sites, sc_mat) + combo, coords_dict = MigrationGraphDoc.get_hop_sc_combo(mg.unique_hops, sc_mat, sm, host_sc, coords_dict) + + return host_sc, sc_mat, min_length_sc, minmax_num_atoms, coords_dict, combo + + def ordered_sc_site_dict( + uc_sites_only: Structure, + sc_mat: List[List[Union[int, float]]] + ): + uc_no_site = uc_sites_only.copy() + uc_no_site.remove_sites(range(len(uc_sites_only))) + working_ion = uc_sites_only[0].species_string + sc_site_dict = {} # type: dict + + for i, e in enumerate(uc_sites_only): + uc_one_set = uc_no_site.copy() + uc_one_set.insert(0, working_ion, e.frac_coords) + sc_one_set = uc_one_set * sc_mat + for index in (range(len(sc_one_set))): + sc_site_dict[len(sc_site_dict) + 1] = {"uc_site_type": i, "site": sc_one_set[index]} + + ordered_site_dict = {i: e for i, e in enumerate(sorted(sc_site_dict.values(), key=lambda v: float(np.linalg.norm(v["site"].frac_coords))))} + return ordered_site_dict + + def get_hop_sc_combo( + unique_hops: Dict, + sc_mat: List[List[Union[int, float]]], + sm: StructureMatcher, + host_sc: Structure, + ordered_sc_site_dict: dict + ): + combo = [] + working_ion = ordered_sc_site_dict[0]["site"].species_string + + unique_hops = {k: v for k, v in sorted(unique_hops.items())} + for one_hop in unique_hops.values(): + added = False + sc_isite_set = {k: v for k, v in ordered_sc_site_dict.items() if v["uc_site_type"] == one_hop["iindex"]} + sc_esite_set = {k: v for k, v in ordered_sc_site_dict.items() if v["uc_site_type"] == one_hop["eindex"]} + for sc_iindex, sc_isite in sc_isite_set.items(): + for sc_eindex, sc_esite in sc_esite_set.items(): + sc_check = host_sc.copy() + sc_check.insert(0, working_ion, sc_isite['site'].frac_coords) + sc_check.insert(1, working_ion, sc_esite['site'].frac_coords) + if MigrationGraphDoc.compare_sc_one_hop(one_hop, sc_mat, sm, host_sc, sc_check, working_ion, (sc_isite["uc_site_type"], sc_esite["uc_site_type"])): + combo.append(f"{sc_iindex}+{sc_eindex}") + added = True + break + if added: + break + + if not added: + new_combo, ordered_sc_site_dict = MigrationGraphDoc.append_new_site(host_sc, ordered_sc_site_dict, one_hop, sc_mat) + combo.append(new_combo) + + return combo, ordered_sc_site_dict + + def compare_sc_one_hop( + one_hop: Dict, + sc_mat: List, + sm: StructureMatcher, + host_sc: Structure, + sc_check: Structure, + working_ion: str, + uc_site_types: Tuple[int, int] + ): + sc_mat_inv = np.linalg.inv(sc_mat) + convert_sc_icoords = np.dot(one_hop["ipos"], sc_mat_inv) + convert_sc_ecoords = np.dot(one_hop["epos"], sc_mat_inv) + convert_sc = host_sc.copy() + convert_sc.insert(0, working_ion, convert_sc_icoords) + convert_sc.insert(1, working_ion, convert_sc_ecoords) + + if sm.fit(convert_sc, sc_check): + one_hop_dis = one_hop["hop"].length + sc_check_hop_dis = np.linalg.norm(sc_check[0].coords - sc_check[1].coords) + if np.isclose(one_hop_dis, sc_check_hop_dis, rtol=0.1, atol=0.1): + if one_hop["iindex"] == uc_site_types[0] and one_hop["eindex"] == uc_site_types[1]: + return True + + return False + + def append_new_site( + host_sc: Structure, + ordered_sc_site_dict: Dict, + one_hop: Dict, + sc_mat: List[List[Union[int, float]]] + ): + sc_mat_inv = np.linalg.inv(sc_mat) + sc_ipos = np.dot(one_hop["ipos"], sc_mat_inv) + sc_epos = np.dot(one_hop["epos"], sc_mat_inv) + sc_iindex, sc_eindex = None, None + host_sc_insert = host_sc.copy() + + for k, v in ordered_sc_site_dict.items(): + if np.allclose(sc_ipos, v["site"].frac_coords, rtol=0.1, atol=0.1): + sc_iindex = k + if np.allclose(sc_epos, v["site"].frac_coords, rtol=0.1, atol=0.1): + sc_eindex = k + + if sc_iindex is None: + host_sc_insert.insert(0, ordered_sc_site_dict[0]["site"].species_string, sc_ipos) + ordered_sc_site_dict[len(ordered_sc_site_dict)] = { + "uc_site_type": one_hop["iindex"], + "site": host_sc_insert[0], + "extra_site": True + } + sc_iindex = len(ordered_sc_site_dict) - 1 + if sc_eindex is None: + host_sc_insert.insert(0, ordered_sc_site_dict[0]["site"].species_string, sc_epos) + ordered_sc_site_dict[len(ordered_sc_site_dict)] = { + "uc_site_type": one_hop["eindex"], + "site": host_sc_insert[0], + "extra_site": True + } + sc_eindex = len(ordered_sc_site_dict) - 1 + + return f"{sc_iindex}+{sc_eindex}", ordered_sc_site_dict diff --git a/tests/emmet-core/mobility/test_migrationgraph.py b/tests/emmet-core/mobility/test_migrationgraph.py index 58e9c01fad..8da8ed9257 100644 --- a/tests/emmet-core/mobility/test_migrationgraph.py +++ b/tests/emmet-core/mobility/test_migrationgraph.py @@ -1,5 +1,7 @@ +import numpy as np import pytest from monty.serialization import loadfn +from pymatgen.analysis.structure_matcher import StructureMatcher from pymatgen.entries.computed_entries import ComputedEntry from emmet.core.mobility.migrationgraph import MigrationGraphDoc @@ -10,30 +12,44 @@ def get_entries(test_dir): entries = loadfn(test_dir / "mobility/LiMnP2O7_batt.json") return (entries, entry_Li) + @pytest.fixture(scope="session") -def migration_graph(test_dir): +def migration_graph_prop(): """ set the expected parameters for the migrationgraph """ expected_properties = { - "LiMnP2O7":{ + "LiMnP2O7": { "max_distance": 5, "num_uhops": 8, "longest_hop": 4.92647, - "shortest_hop": 2.77240 + "shortest_hop": 2.77240, + "min_length_sc": 7, + "minmax_num_atoms": (80, 160) } } - return expected_properties -def test_from_entries_and_distance(migration_graph, get_entries): - for expected in migration_graph.values(): +@pytest.fixture(scope="session") +def mg_for_sc_fields(test_dir): + """ + get MigrationGraph object generated with methods from pymatgen.analysis.diffusion for testing generate_sc_fields + """ + mg_for_sc = loadfn(test_dir / "mobility/mg_for_sc.json") + return mg_for_sc + + +def test_from_entries_and_distance(migration_graph_prop, get_entries): + for expected in migration_graph_prop.values(): mgdoc = MigrationGraphDoc.from_entries_and_distance( battery_id="mp-1234", grouped_entries=get_entries[0], working_ion_entry=get_entries[1], - hop_cutoff=5 + hop_cutoff=5, + populate_sc_fields=True, + min_length_sc=7, + minmax_num_atoms=(80, 160) ) mg = mgdoc.migration_graph @@ -41,8 +57,32 @@ def test_from_entries_and_distance(migration_graph, get_entries): "max_distance": mgdoc.hop_cutoff, "num_uhops": len(mg.unique_hops), "longest_hop": sorted(mg.unique_hops.items(), key=lambda x: x[1]["hop_distance"])[-1][1]["hop_distance"], - "shortest_hop": sorted(mg.unique_hops.items(), key=lambda x: x[1]["hop_distance"])[0][1]["hop_distance"] + "shortest_hop": sorted(mg.unique_hops.items(), key=lambda x: x[1]["hop_distance"])[0][1]["hop_distance"], + "min_length_sc": mgdoc.min_length_sc, + "minmax_num_atoms": mgdoc.minmax_num_atoms } for k, v in expected.items(): - print(res_d[k], pytest.approx(v, 0.01)) - assert res_d[k] == pytest.approx(v, 0.01) \ No newline at end of file + assert res_d[k] == pytest.approx(v, 0.01) + + +def test_generate_sc_fields(mg_for_sc_fields): + sm = StructureMatcher() + host_sc, sc_mat, min_length, min_max_num_atoms, coords_dict, combo = MigrationGraphDoc.generate_sc_fields(mg_for_sc_fields, 7, (80, 160), sm) + sc_mat_inv = np.linalg.inv(sc_mat) + expected_sc_list = [] + + for one_hop in mg_for_sc_fields.unique_hops.values(): + host_sc_insert = host_sc.copy() + host_sc_insert.insert(0, "Li", np.dot(one_hop["ipos"], sc_mat_inv)) + host_sc_insert.insert(0, "Li", np.dot(one_hop["epos"], sc_mat_inv)) + expected_sc_list.append(host_sc_insert) + + for one_combo in combo: + hop_sc = host_sc.copy() + sc_iindex, sc_eindex = list(map(int, one_combo.split("+"))) + sc_isite = coords_dict[sc_iindex]["site"] + sc_esite = coords_dict[sc_eindex]["site"] + hop_sc.insert(0, "Li", sc_isite.frac_coords) + hop_sc.insert(0, "Li", sc_esite.frac_coords) + check_sc_list = [sm.fit(hop_sc, check_sc) for check_sc in expected_sc_list] + assert sum(check_sc_list) >= 1 diff --git a/tests/test_files/mobility/mg_for_sc.json b/tests/test_files/mobility/mg_for_sc.json new file mode 100644 index 0000000000..2ea1404e5c --- /dev/null +++ b/tests/test_files/mobility/mg_for_sc.json @@ -0,0 +1 @@ +{"@module": "pymatgen.analysis.diffusion.neb.full_path_mapper", "@class": "MigrationGraph", "@version": null, "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]], "a": 7.833467, "b": 4.761443, "c": 6.899088091161034, "alpha": 73.92553422004923, "beta": 90.0, "gamma": 90.0, "volume": 247.26559234631586}, "sites": [{"species": [{"element": "Mn", "occu": 1}], "abc": [0.99139, 0.781175, 0.728269], "xyz": [7.766020849129999, 5.1107062885409995, 4.827951551688001], "label": "Mn", "properties": {"insertion_energy": null}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.49139, 0.218825, 0.271731], "xyz": [3.84928734913, 1.561000711459, 1.801400448312], "label": "Mn", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.224359, 0.229511, 0.898178], "xyz": [1.757508822653, 2.8085606433650003, 5.954338120656], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.724359, 0.770489, 0.101822], "xyz": [5.674242322653, 3.8631463566349997, 0.6750138793439999], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.811444, 0.390311, 0.490511], "xyz": [6.356419796348, 2.795449083677, 3.2517700788719996], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.311444, 0.609689, 0.509489], "xyz": [2.439686296348, 3.8762579163230004, 3.377581921128], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.067201, 0.421295, 0.907272], "xyz": [0.526416815867, 3.739101168493, 6.014625447744], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.176477, 0.954322, 0.83658], "xyz": [1.382426755759, 6.142038463766, 5.54598329616], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.676477, 0.045678, 0.16342], "xyz": [5.299160255758999, 0.529668536234, 1.08336870384], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.326595, 0.134076, 0.093084], "xyz": [2.558371154865, 0.8162102458439999, 0.617086601568], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.945933, 0.150846, 0.53883], "xyz": [7.409934939711, 1.747552181898, 3.57209373816], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.628135, 0.278631, 0.482819], "xyz": [4.920474794045, 2.2489973787490003, 3.200777103288], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.310259, 0.410048, 0.368553], "xyz": [2.430403637953, 2.6564537072560004, 2.443267567656], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.567201, 0.578705, 0.092728], "xyz": [4.443150315866999, 2.932605831507, 0.614726552256], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.445933, 0.849154, 0.46117], "xyz": [3.493201439711, 4.924154818102, 3.05725826184], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.357482, 0.417595, 0.734683], "xyz": [2.800323450094, 3.391793275897, 4.870472215416], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.857482, 0.582405, 0.265317], "xyz": [6.717056950093999, 3.2799137241029994, 1.758879784584], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.810259, 0.589952, 0.631447], "xyz": [6.347137137952999, 4.015253292744, 4.186084432344], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.128135, 0.721369, 0.517181], "xyz": [1.003741294045, 4.422709621251, 3.428574896712], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.826595, 0.865924, 0.906916], "xyz": [6.4751046548649995, 5.855496754156, 6.0122653984320005], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.823680325, 0.3523649999999998, 0.9108447500000001], "xyz": [6.452272644436775, 3.4177197982089993, 6.0383104651020005], "label": "Li", "properties": {"insertion_energy": -4.1119872562500035}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.6458940166666667, 0.8156890000000001, 0.6600623333333333], "xyz": [5.059589465055783, 5.144749992349667, 4.375785549608], "label": "Li", "properties": {"insertion_energy": -3.6993903725000052}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.323680325, 0.6476350000000002, 0.08915524999999994], "xyz": [2.535539144436775, 3.2539872017910008, 0.5910415348979996], "label": "Li", "properties": {"insertion_energy": -4.1119872562500035}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.14589401666666674, 0.1843109999999999, 0.33993766666666664], "xyz": [1.142855965055784, 1.5269570076503327, 2.253566450392], "label": "Li", "properties": {"insertion_energy": -3.6993903725000052}}]}, "m_graph": {"@module": "pymatgen.analysis.graphs", "@class": "StructureGraph", "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]], "a": 7.833467, "b": 4.761443, "c": 6.899088091161034, "alpha": 73.92553422004923, "beta": 90.0, "gamma": 90.0, "volume": 247.26559234631586}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.823680325, 0.3523649999999998, 0.9108447500000001], "xyz": [6.452272644436775, 3.4177197982089993, 6.0383104651020005], "label": "Li", "properties": {"insertion_energy": -4.1119872562500035}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.6458940166666667, 0.8156890000000001, 0.6600623333333333], "xyz": [5.059589465055783, 5.144749992349667, 4.375785549608], "label": "Li", "properties": {"insertion_energy": -3.6993903725000052}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.323680325, 0.6476350000000002, 0.08915524999999994], "xyz": [2.535539144436775, 3.2539872017910008, 0.5910415348979996], "label": "Li", "properties": {"insertion_energy": -4.1119872562500035}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.14589401666666674, 0.1843109999999999, 0.33993766666666664], "xyz": [1.142855965055784, 1.5269570076503327, 2.253566450392], "label": "Li", "properties": {"insertion_energy": -3.6993903725000052}}]}, "graphs": {"directed": true, "multigraph": true, "graph": [["edge_weight_name", null], ["edge_weight_units", null], ["name", "bonds"]], "nodes": [{"specie": "Li", "coords": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [6.452272644436775, 3.4177197982089993, 6.0383104651020005]}, "properties": {"insertion_energy": -4.1119872562500035}, "id": 0}, {"specie": "Li", "coords": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [5.059589465055783, 5.144749992349667, 4.375785549608]}, "properties": {"insertion_energy": -3.6993903725000052}, "id": 1}, {"specie": "Li", "coords": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [2.535539144436775, 3.2539872017910008, 0.5910415348979996]}, "properties": {"insertion_energy": -4.1119872562500035}, "id": 2}, {"specie": "Li", "coords": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [1.142855965055784, 1.5269570076503327, 2.253566450392]}, "properties": {"insertion_energy": -3.6993903725000052}, "id": 3}], "adjacency": [[{"to_jimage": [0, -1, 0], "ipos": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [0.823680325, 0.3523649999999998, 0.9108447500000001]}, "epos": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [0.6458940166666667, -0.1843109999999999, 0.6600623333333333]}, "ipos_cart": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [6.452272644436775, 3.4177197982089993, 6.0383104651020005]}, "epos_cart": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [5.059589465055783, 0.38330699234966703, 4.375785549608]}, "hop": {"@module": "pymatgen.analysis.diffusion.neb.pathfinder", "@class": "MigrationHop", "@version": null, "isite": {"species": [{"element": "Li", "occu": 1}], "abc": [0.823680325, 0.3523649999999998, 0.9108447500000001], "lattice": {"@module": "pymatgen.core.lattice", "@class": "Lattice", "matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]]}, "@module": "pymatgen.core.sites", "@class": "PeriodicSite", "properties": {"insertion_energy": -4.1119872562500035}}, "esite": {"species": [{"element": "Li", "occu": 1}], "abc": [0.6458940166666667, -0.1843109999999999, 0.6600623333333333], "lattice": {"@module": "pymatgen.core.lattice", "@class": "Lattice", "matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]]}, "@module": "pymatgen.core.sites", "@class": "PeriodicSite", "properties": {}}, "symm_structure": {"structure": {"@module": "pymatgen.symmetry.structure", "@class": "SymmetrizedStructure", "charge": 0, "lattice": {"matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]], "a": 7.833467, "b": 4.761443, "c": 6.899088091161034, "alpha": 73.92553422004923, "beta": 90.0, "gamma": 90.0, "volume": 247.26559234631586}, "sites": [{"species": [{"element": "Mn", "occu": 1}], "abc": [0.99139, 0.781175, 0.728269], "xyz": [7.766020849129999, 5.1107062885409995, 4.827951551688001], "label": "Mn", "properties": {"insertion_energy": null}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.49139, 0.218825, 0.271731], "xyz": [3.84928734913, 1.561000711459, 1.801400448312], "label": "Mn", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.224359, 0.229511, 0.898178], "xyz": [1.757508822653, 2.8085606433650003, 5.954338120656], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.724359, 0.770489, 0.101822], "xyz": [5.674242322653, 3.8631463566349997, 0.6750138793439999], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.811444, 0.390311, 0.490511], "xyz": [6.356419796348, 2.795449083677, 3.2517700788719996], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.311444, 0.609689, 0.509489], "xyz": [2.439686296348, 3.8762579163230004, 3.377581921128], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.067201, 0.421295, 0.907272], "xyz": [0.526416815867, 3.739101168493, 6.014625447744], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.176477, 0.954322, 0.83658], "xyz": [1.382426755759, 6.142038463766, 5.54598329616], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.676477, 0.045678, 0.16342], "xyz": [5.299160255758999, 0.529668536234, 1.08336870384], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.326595, 0.134076, 0.093084], "xyz": [2.558371154865, 0.8162102458439999, 0.617086601568], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.945933, 0.150846, 0.53883], "xyz": [7.409934939711, 1.747552181898, 3.57209373816], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.628135, 0.278631, 0.482819], "xyz": [4.920474794045, 2.2489973787490003, 3.200777103288], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.310259, 0.410048, 0.368553], "xyz": [2.430403637953, 2.6564537072560004, 2.443267567656], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.567201, 0.578705, 0.092728], "xyz": [4.443150315866999, 2.932605831507, 0.614726552256], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.445933, 0.849154, 0.46117], "xyz": [3.493201439711, 4.924154818102, 3.05725826184], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.357482, 0.417595, 0.734683], "xyz": [2.800323450094, 3.391793275897, 4.870472215416], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.857482, 0.582405, 0.265317], "xyz": [6.717056950093999, 3.2799137241029994, 1.758879784584], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.810259, 0.589952, 0.631447], "xyz": [6.347137137952999, 4.015253292744, 4.186084432344], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.128135, 0.721369, 0.517181], "xyz": [1.003741294045, 4.422709621251, 3.428574896712], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.826595, 0.865924, 0.906916], "xyz": [6.4751046548649995, 5.855496754156, 6.0122653984320005], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.823680325, 0.3523649999999998, 0.9108447500000001], "xyz": [6.452272644436775, 3.4177197982089993, 6.0383104651020005], "label": "Li", "properties": {"insertion_energy": -4.1119872562500035}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.6458940166666667, 0.8156890000000001, 0.6600623333333333], "xyz": [5.059589465055783, 5.144749992349667, 4.375785549608], "label": "Li", "properties": {"insertion_energy": -3.6993903725000052}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.323680325, 0.6476350000000002, 0.08915524999999994], "xyz": [2.535539144436775, 3.2539872017910008, 0.5910415348979996], "label": "Li", "properties": {"insertion_energy": -4.1119872562500035}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.14589401666666674, 0.1843109999999999, 0.33993766666666664], "xyz": [1.142855965055784, 1.5269570076503327, 2.253566450392], "label": "Li", "properties": {"insertion_energy": -3.6993903725000052}}]}, "spacegroup": [{"@module": "pymatgen.core.operations", "@class": "SymmOp", "matrix": [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], "tolerance": 0.1, "@version": null}, {"@module": "pymatgen.core.operations", "@class": "SymmOp", "matrix": [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], "tolerance": 0.1, "@version": null}], "equivalent_positions": {"@module": "numpy", "@class": "array", "dtype": "int32", "data": [0, 0, 2, 2, 4, 4, 6, 7, 7, 9, 10, 11, 12, 6, 10, 15, 15, 12, 11, 9, 20, 21, 20, 21]}, "wyckoff_letters": ["a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a"]}, "host_symm_struct": null, "symprec": 0.1}, "hop_label": 0, "iindex": 0, "eindex": 1, "hop_distance": 3.7297743375614814, "id": 1, "key": 0}, {"to_jimage": [0, 0, 0], "ipos": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [0.823680325, 0.3523649999999998, 0.9108447500000001]}, "epos": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [0.6458940166666667, 0.8156890000000001, 0.6600623333333333]}, "ipos_cart": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [6.452272644436775, 3.4177197982089993, 6.0383104651020005]}, "epos_cart": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [5.059589465055783, 5.144749992349667, 4.375785549608]}, "hop": {"@module": "pymatgen.analysis.diffusion.neb.pathfinder", "@class": "MigrationHop", "@version": null, "isite": {"species": [{"element": "Li", "occu": 1}], "abc": [0.823680325, 0.3523649999999998, 0.9108447500000001], "lattice": {"@module": "pymatgen.core.lattice", "@class": "Lattice", "matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]]}, "@module": "pymatgen.core.sites", "@class": "PeriodicSite", "properties": {"insertion_energy": -4.1119872562500035}}, "esite": {"species": [{"element": "Li", "occu": 1}], "abc": [0.6458940166666667, 0.8156890000000001, 0.6600623333333333], "lattice": {"@module": "pymatgen.core.lattice", "@class": "Lattice", "matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]]}, "@module": "pymatgen.core.sites", "@class": "PeriodicSite", "properties": {}}, "symm_structure": {"structure": {"@module": "pymatgen.symmetry.structure", "@class": "SymmetrizedStructure", "charge": 0, "lattice": {"matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]], "a": 7.833467, "b": 4.761443, "c": 6.899088091161034, "alpha": 73.92553422004923, "beta": 90.0, "gamma": 90.0, "volume": 247.26559234631586}, "sites": [{"species": [{"element": "Mn", "occu": 1}], "abc": [0.99139, 0.781175, 0.728269], "xyz": [7.766020849129999, 5.1107062885409995, 4.827951551688001], "label": "Mn", "properties": {"insertion_energy": null}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.49139, 0.218825, 0.271731], "xyz": [3.84928734913, 1.561000711459, 1.801400448312], "label": "Mn", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.224359, 0.229511, 0.898178], "xyz": [1.757508822653, 2.8085606433650003, 5.954338120656], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.724359, 0.770489, 0.101822], "xyz": [5.674242322653, 3.8631463566349997, 0.6750138793439999], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.811444, 0.390311, 0.490511], "xyz": [6.356419796348, 2.795449083677, 3.2517700788719996], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.311444, 0.609689, 0.509489], "xyz": [2.439686296348, 3.8762579163230004, 3.377581921128], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.067201, 0.421295, 0.907272], "xyz": [0.526416815867, 3.739101168493, 6.014625447744], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.176477, 0.954322, 0.83658], "xyz": [1.382426755759, 6.142038463766, 5.54598329616], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.676477, 0.045678, 0.16342], "xyz": [5.299160255758999, 0.529668536234, 1.08336870384], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.326595, 0.134076, 0.093084], "xyz": [2.558371154865, 0.8162102458439999, 0.617086601568], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.945933, 0.150846, 0.53883], "xyz": [7.409934939711, 1.747552181898, 3.57209373816], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.628135, 0.278631, 0.482819], "xyz": [4.920474794045, 2.2489973787490003, 3.200777103288], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.310259, 0.410048, 0.368553], "xyz": [2.430403637953, 2.6564537072560004, 2.443267567656], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.567201, 0.578705, 0.092728], "xyz": [4.443150315866999, 2.932605831507, 0.614726552256], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.445933, 0.849154, 0.46117], "xyz": [3.493201439711, 4.924154818102, 3.05725826184], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.357482, 0.417595, 0.734683], "xyz": [2.800323450094, 3.391793275897, 4.870472215416], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.857482, 0.582405, 0.265317], "xyz": [6.717056950093999, 3.2799137241029994, 1.758879784584], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.810259, 0.589952, 0.631447], "xyz": [6.347137137952999, 4.015253292744, 4.186084432344], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.128135, 0.721369, 0.517181], "xyz": [1.003741294045, 4.422709621251, 3.428574896712], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.826595, 0.865924, 0.906916], "xyz": [6.4751046548649995, 5.855496754156, 6.0122653984320005], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.823680325, 0.3523649999999998, 0.9108447500000001], "xyz": [6.452272644436775, 3.4177197982089993, 6.0383104651020005], "label": "Li", "properties": {"insertion_energy": -4.1119872562500035}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.6458940166666667, 0.8156890000000001, 0.6600623333333333], "xyz": [5.059589465055783, 5.144749992349667, 4.375785549608], "label": "Li", "properties": {"insertion_energy": -3.6993903725000052}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.323680325, 0.6476350000000002, 0.08915524999999994], "xyz": [2.535539144436775, 3.2539872017910008, 0.5910415348979996], "label": "Li", "properties": {"insertion_energy": -4.1119872562500035}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.14589401666666674, 0.1843109999999999, 0.33993766666666664], "xyz": [1.142855965055784, 1.5269570076503327, 2.253566450392], "label": "Li", "properties": {"insertion_energy": -3.6993903725000052}}]}, "spacegroup": [{"@module": "pymatgen.core.operations", "@class": "SymmOp", "matrix": [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], "tolerance": 0.1, "@version": null}, {"@module": "pymatgen.core.operations", "@class": "SymmOp", "matrix": [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], "tolerance": 0.1, "@version": null}], "equivalent_positions": {"@module": "numpy", "@class": "array", "dtype": "int32", "data": [0, 0, 2, 2, 4, 4, 6, 7, 7, 9, 10, 11, 12, 6, 10, 15, 15, 12, 11, 9, 20, 21, 20, 21]}, "wyckoff_letters": ["a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a"]}, "host_symm_struct": null, "symprec": 0.1}, "hop_label": 1, "iindex": 0, "eindex": 1, "hop_distance": 2.772397667046096, "id": 1, "key": 1}, {"to_jimage": [0, 0, 1], "ipos": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [0.823680325, 0.3523649999999998, 0.9108447500000001]}, "epos": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [0.323680325, 0.6476350000000002, 1.08915525]}, "ipos_cart": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [6.452272644436775, 3.4177197982089993, 6.0383104651020005]}, "epos_cart": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [2.535539144436775, 5.164251201791, 7.220393534897999]}, "hop": {"@module": "pymatgen.analysis.diffusion.neb.pathfinder", "@class": "MigrationHop", "@version": null, "isite": {"species": [{"element": "Li", "occu": 1}], "abc": [0.823680325, 0.3523649999999998, 0.9108447500000001], "lattice": {"@module": "pymatgen.core.lattice", "@class": "Lattice", "matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]]}, "@module": "pymatgen.core.sites", "@class": "PeriodicSite", "properties": {"insertion_energy": -4.1119872562500035}}, "esite": {"species": [{"element": "Li", "occu": 1}], "abc": [0.323680325, 0.6476350000000002, 1.08915525], "lattice": {"@module": "pymatgen.core.lattice", "@class": "Lattice", "matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]]}, "@module": "pymatgen.core.sites", "@class": "PeriodicSite", "properties": {}}, "symm_structure": {"structure": {"@module": "pymatgen.symmetry.structure", "@class": "SymmetrizedStructure", "charge": 0, "lattice": {"matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]], "a": 7.833467, "b": 4.761443, "c": 6.899088091161034, "alpha": 73.92553422004923, "beta": 90.0, "gamma": 90.0, "volume": 247.26559234631586}, "sites": [{"species": [{"element": "Mn", "occu": 1}], "abc": [0.99139, 0.781175, 0.728269], "xyz": [7.766020849129999, 5.1107062885409995, 4.827951551688001], "label": "Mn", "properties": {"insertion_energy": null}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.49139, 0.218825, 0.271731], "xyz": [3.84928734913, 1.561000711459, 1.801400448312], "label": "Mn", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.224359, 0.229511, 0.898178], "xyz": [1.757508822653, 2.8085606433650003, 5.954338120656], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.724359, 0.770489, 0.101822], "xyz": [5.674242322653, 3.8631463566349997, 0.6750138793439999], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.811444, 0.390311, 0.490511], "xyz": [6.356419796348, 2.795449083677, 3.2517700788719996], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.311444, 0.609689, 0.509489], "xyz": [2.439686296348, 3.8762579163230004, 3.377581921128], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.067201, 0.421295, 0.907272], "xyz": [0.526416815867, 3.739101168493, 6.014625447744], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.176477, 0.954322, 0.83658], "xyz": [1.382426755759, 6.142038463766, 5.54598329616], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.676477, 0.045678, 0.16342], "xyz": [5.299160255758999, 0.529668536234, 1.08336870384], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.326595, 0.134076, 0.093084], "xyz": [2.558371154865, 0.8162102458439999, 0.617086601568], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.945933, 0.150846, 0.53883], "xyz": [7.409934939711, 1.747552181898, 3.57209373816], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.628135, 0.278631, 0.482819], "xyz": [4.920474794045, 2.2489973787490003, 3.200777103288], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.310259, 0.410048, 0.368553], "xyz": [2.430403637953, 2.6564537072560004, 2.443267567656], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.567201, 0.578705, 0.092728], "xyz": [4.443150315866999, 2.932605831507, 0.614726552256], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.445933, 0.849154, 0.46117], "xyz": [3.493201439711, 4.924154818102, 3.05725826184], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.357482, 0.417595, 0.734683], "xyz": [2.800323450094, 3.391793275897, 4.870472215416], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.857482, 0.582405, 0.265317], "xyz": [6.717056950093999, 3.2799137241029994, 1.758879784584], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.810259, 0.589952, 0.631447], "xyz": [6.347137137952999, 4.015253292744, 4.186084432344], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.128135, 0.721369, 0.517181], "xyz": [1.003741294045, 4.422709621251, 3.428574896712], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.826595, 0.865924, 0.906916], "xyz": [6.4751046548649995, 5.855496754156, 6.0122653984320005], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.823680325, 0.3523649999999998, 0.9108447500000001], "xyz": [6.452272644436775, 3.4177197982089993, 6.0383104651020005], "label": "Li", "properties": {"insertion_energy": -4.1119872562500035}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.6458940166666667, 0.8156890000000001, 0.6600623333333333], "xyz": [5.059589465055783, 5.144749992349667, 4.375785549608], "label": "Li", "properties": {"insertion_energy": -3.6993903725000052}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.323680325, 0.6476350000000002, 0.08915524999999994], "xyz": [2.535539144436775, 3.2539872017910008, 0.5910415348979996], "label": "Li", "properties": {"insertion_energy": -4.1119872562500035}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.14589401666666674, 0.1843109999999999, 0.33993766666666664], "xyz": [1.142855965055784, 1.5269570076503327, 2.253566450392], "label": "Li", "properties": {"insertion_energy": -3.6993903725000052}}]}, "spacegroup": [{"@module": "pymatgen.core.operations", "@class": "SymmOp", "matrix": [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], "tolerance": 0.1, "@version": null}, {"@module": "pymatgen.core.operations", "@class": "SymmOp", "matrix": [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], "tolerance": 0.1, "@version": null}], "equivalent_positions": {"@module": "numpy", "@class": "array", "dtype": "int32", "data": [0, 0, 2, 2, 4, 4, 6, 7, 7, 9, 10, 11, 12, 6, 10, 15, 15, 12, 11, 9, 20, 21, 20, 21]}, "wyckoff_letters": ["a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a"]}, "host_symm_struct": null, "symprec": 0.1}, "hop_label": 2, "iindex": 0, "eindex": 2, "hop_distance": 4.448425973040205, "id": 2, "key": 0}, {"to_jimage": [1, 0, 1], "ipos": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [0.823680325, 0.3523649999999998, 0.9108447500000001]}, "epos": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [1.323680325, 0.6476350000000002, 1.08915525]}, "ipos_cart": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [6.452272644436775, 3.4177197982089993, 6.0383104651020005]}, "epos_cart": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [10.369006144436774, 5.164251201791, 7.220393534897999]}, "hop": {"@module": "pymatgen.analysis.diffusion.neb.pathfinder", "@class": "MigrationHop", "@version": null, "isite": {"species": [{"element": "Li", "occu": 1}], "abc": [0.823680325, 0.3523649999999998, 0.9108447500000001], "lattice": {"@module": "pymatgen.core.lattice", "@class": "Lattice", "matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]]}, "@module": "pymatgen.core.sites", "@class": "PeriodicSite", "properties": {"insertion_energy": -4.1119872562500035}}, "esite": {"species": [{"element": "Li", "occu": 1}], "abc": [1.323680325, 0.6476350000000002, 1.08915525], "lattice": {"@module": "pymatgen.core.lattice", "@class": "Lattice", "matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]]}, "@module": "pymatgen.core.sites", "@class": "PeriodicSite", "properties": {}}, "symm_structure": {"structure": {"@module": "pymatgen.symmetry.structure", "@class": "SymmetrizedStructure", "charge": 0, "lattice": {"matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]], "a": 7.833467, "b": 4.761443, "c": 6.899088091161034, "alpha": 73.92553422004923, "beta": 90.0, "gamma": 90.0, "volume": 247.26559234631586}, "sites": [{"species": [{"element": "Mn", "occu": 1}], "abc": [0.99139, 0.781175, 0.728269], "xyz": [7.766020849129999, 5.1107062885409995, 4.827951551688001], "label": "Mn", "properties": {"insertion_energy": null}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.49139, 0.218825, 0.271731], "xyz": [3.84928734913, 1.561000711459, 1.801400448312], "label": "Mn", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.224359, 0.229511, 0.898178], "xyz": [1.757508822653, 2.8085606433650003, 5.954338120656], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.724359, 0.770489, 0.101822], "xyz": [5.674242322653, 3.8631463566349997, 0.6750138793439999], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.811444, 0.390311, 0.490511], "xyz": [6.356419796348, 2.795449083677, 3.2517700788719996], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.311444, 0.609689, 0.509489], "xyz": [2.439686296348, 3.8762579163230004, 3.377581921128], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.067201, 0.421295, 0.907272], "xyz": [0.526416815867, 3.739101168493, 6.014625447744], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.176477, 0.954322, 0.83658], "xyz": [1.382426755759, 6.142038463766, 5.54598329616], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.676477, 0.045678, 0.16342], "xyz": [5.299160255758999, 0.529668536234, 1.08336870384], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.326595, 0.134076, 0.093084], "xyz": [2.558371154865, 0.8162102458439999, 0.617086601568], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.945933, 0.150846, 0.53883], "xyz": [7.409934939711, 1.747552181898, 3.57209373816], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.628135, 0.278631, 0.482819], "xyz": [4.920474794045, 2.2489973787490003, 3.200777103288], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.310259, 0.410048, 0.368553], "xyz": [2.430403637953, 2.6564537072560004, 2.443267567656], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.567201, 0.578705, 0.092728], "xyz": [4.443150315866999, 2.932605831507, 0.614726552256], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.445933, 0.849154, 0.46117], "xyz": [3.493201439711, 4.924154818102, 3.05725826184], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.357482, 0.417595, 0.734683], "xyz": [2.800323450094, 3.391793275897, 4.870472215416], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.857482, 0.582405, 0.265317], "xyz": [6.717056950093999, 3.2799137241029994, 1.758879784584], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.810259, 0.589952, 0.631447], "xyz": [6.347137137952999, 4.015253292744, 4.186084432344], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.128135, 0.721369, 0.517181], "xyz": [1.003741294045, 4.422709621251, 3.428574896712], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.826595, 0.865924, 0.906916], "xyz": [6.4751046548649995, 5.855496754156, 6.0122653984320005], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.823680325, 0.3523649999999998, 0.9108447500000001], "xyz": [6.452272644436775, 3.4177197982089993, 6.0383104651020005], "label": "Li", "properties": {"insertion_energy": -4.1119872562500035}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.6458940166666667, 0.8156890000000001, 0.6600623333333333], "xyz": [5.059589465055783, 5.144749992349667, 4.375785549608], "label": "Li", "properties": {"insertion_energy": -3.6993903725000052}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.323680325, 0.6476350000000002, 0.08915524999999994], "xyz": [2.535539144436775, 3.2539872017910008, 0.5910415348979996], "label": "Li", "properties": {"insertion_energy": -4.1119872562500035}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.14589401666666674, 0.1843109999999999, 0.33993766666666664], "xyz": [1.142855965055784, 1.5269570076503327, 2.253566450392], "label": "Li", "properties": {"insertion_energy": -3.6993903725000052}}]}, "spacegroup": [{"@module": "pymatgen.core.operations", "@class": "SymmOp", "matrix": [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], "tolerance": 0.1, "@version": null}, {"@module": "pymatgen.core.operations", "@class": "SymmOp", "matrix": [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], "tolerance": 0.1, "@version": null}], "equivalent_positions": {"@module": "numpy", "@class": "array", "dtype": "int32", "data": [0, 0, 2, 2, 4, 4, 6, 7, 7, 9, 10, 11, 12, 6, 10, 15, 15, 12, 11, 9, 20, 21, 20, 21]}, "wyckoff_letters": ["a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a"]}, "host_symm_struct": null, "symprec": 0.1}, "hop_label": 2, "iindex": 0, "eindex": 2, "hop_distance": 4.448425973040205, "id": 2, "key": 1}, {"to_jimage": [1, 0, 0], "ipos": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [0.823680325, 0.3523649999999998, 0.9108447500000001]}, "epos": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [1.1458940166666667, 0.1843109999999999, 0.33993766666666664]}, "ipos_cart": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [6.452272644436775, 3.4177197982089993, 6.0383104651020005]}, "epos_cart": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [8.976322965055783, 1.5269570076503327, 2.253566450392]}, "hop": {"@module": "pymatgen.analysis.diffusion.neb.pathfinder", "@class": "MigrationHop", "@version": null, "isite": {"species": [{"element": "Li", "occu": 1}], "abc": [0.823680325, 0.3523649999999998, 0.9108447500000001], "lattice": {"@module": "pymatgen.core.lattice", "@class": "Lattice", "matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]]}, "@module": "pymatgen.core.sites", "@class": "PeriodicSite", "properties": {"insertion_energy": -4.1119872562500035}}, "esite": {"species": [{"element": "Li", "occu": 1}], "abc": [1.1458940166666667, 0.1843109999999999, 0.33993766666666664], "lattice": {"@module": "pymatgen.core.lattice", "@class": "Lattice", "matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]]}, "@module": "pymatgen.core.sites", "@class": "PeriodicSite", "properties": {}}, "symm_structure": {"structure": {"@module": "pymatgen.symmetry.structure", "@class": "SymmetrizedStructure", "charge": 0, "lattice": {"matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]], "a": 7.833467, "b": 4.761443, "c": 6.899088091161034, "alpha": 73.92553422004923, "beta": 90.0, "gamma": 90.0, "volume": 247.26559234631586}, "sites": [{"species": [{"element": "Mn", "occu": 1}], "abc": [0.99139, 0.781175, 0.728269], "xyz": [7.766020849129999, 5.1107062885409995, 4.827951551688001], "label": "Mn", "properties": {"insertion_energy": null}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.49139, 0.218825, 0.271731], "xyz": [3.84928734913, 1.561000711459, 1.801400448312], "label": "Mn", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.224359, 0.229511, 0.898178], "xyz": [1.757508822653, 2.8085606433650003, 5.954338120656], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.724359, 0.770489, 0.101822], "xyz": [5.674242322653, 3.8631463566349997, 0.6750138793439999], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.811444, 0.390311, 0.490511], "xyz": [6.356419796348, 2.795449083677, 3.2517700788719996], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.311444, 0.609689, 0.509489], "xyz": [2.439686296348, 3.8762579163230004, 3.377581921128], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.067201, 0.421295, 0.907272], "xyz": [0.526416815867, 3.739101168493, 6.014625447744], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.176477, 0.954322, 0.83658], "xyz": [1.382426755759, 6.142038463766, 5.54598329616], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.676477, 0.045678, 0.16342], "xyz": [5.299160255758999, 0.529668536234, 1.08336870384], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.326595, 0.134076, 0.093084], "xyz": [2.558371154865, 0.8162102458439999, 0.617086601568], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.945933, 0.150846, 0.53883], "xyz": [7.409934939711, 1.747552181898, 3.57209373816], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.628135, 0.278631, 0.482819], "xyz": [4.920474794045, 2.2489973787490003, 3.200777103288], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.310259, 0.410048, 0.368553], "xyz": [2.430403637953, 2.6564537072560004, 2.443267567656], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.567201, 0.578705, 0.092728], "xyz": [4.443150315866999, 2.932605831507, 0.614726552256], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.445933, 0.849154, 0.46117], "xyz": [3.493201439711, 4.924154818102, 3.05725826184], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.357482, 0.417595, 0.734683], "xyz": [2.800323450094, 3.391793275897, 4.870472215416], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.857482, 0.582405, 0.265317], "xyz": [6.717056950093999, 3.2799137241029994, 1.758879784584], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.810259, 0.589952, 0.631447], "xyz": [6.347137137952999, 4.015253292744, 4.186084432344], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.128135, 0.721369, 0.517181], "xyz": [1.003741294045, 4.422709621251, 3.428574896712], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.826595, 0.865924, 0.906916], "xyz": [6.4751046548649995, 5.855496754156, 6.0122653984320005], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.823680325, 0.3523649999999998, 0.9108447500000001], "xyz": [6.452272644436775, 3.4177197982089993, 6.0383104651020005], "label": "Li", "properties": {"insertion_energy": -4.1119872562500035}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.6458940166666667, 0.8156890000000001, 0.6600623333333333], "xyz": [5.059589465055783, 5.144749992349667, 4.375785549608], "label": "Li", "properties": {"insertion_energy": -3.6993903725000052}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.323680325, 0.6476350000000002, 0.08915524999999994], "xyz": [2.535539144436775, 3.2539872017910008, 0.5910415348979996], "label": "Li", "properties": {"insertion_energy": -4.1119872562500035}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.14589401666666674, 0.1843109999999999, 0.33993766666666664], "xyz": [1.142855965055784, 1.5269570076503327, 2.253566450392], "label": "Li", "properties": {"insertion_energy": -3.6993903725000052}}]}, "spacegroup": [{"@module": "pymatgen.core.operations", "@class": "SymmOp", "matrix": [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], "tolerance": 0.1, "@version": null}, {"@module": "pymatgen.core.operations", "@class": "SymmOp", "matrix": [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], "tolerance": 0.1, "@version": null}], "equivalent_positions": {"@module": "numpy", "@class": "array", "dtype": "int32", "data": [0, 0, 2, 2, 4, 4, 6, 7, 7, 9, 10, 11, 12, 6, 10, 15, 15, 12, 11, 9, 20, 21, 20, 21]}, "wyckoff_letters": ["a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a"]}, "host_symm_struct": null, "symprec": 0.1}, "hop_label": 3, "iindex": 0, "eindex": 3, "hop_distance": 4.926469446577466, "id": 3, "key": 0}, {"to_jimage": [1, 0, 1], "ipos": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [0.823680325, 0.3523649999999998, 0.9108447500000001]}, "epos": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [1.1458940166666667, 0.1843109999999999, 1.3399376666666667]}, "ipos_cart": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [6.452272644436775, 3.4177197982089993, 6.0383104651020005]}, "epos_cart": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [8.976322965055783, 3.437221007650333, 8.882918450392]}, "hop": {"@module": "pymatgen.analysis.diffusion.neb.pathfinder", "@class": "MigrationHop", "@version": null, "isite": {"species": [{"element": "Li", "occu": 1}], "abc": [0.823680325, 0.3523649999999998, 0.9108447500000001], "lattice": {"@module": "pymatgen.core.lattice", "@class": "Lattice", "matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]]}, "@module": "pymatgen.core.sites", "@class": "PeriodicSite", "properties": {"insertion_energy": -4.1119872562500035}}, "esite": {"species": [{"element": "Li", "occu": 1}], "abc": [1.1458940166666667, 0.1843109999999999, 1.3399376666666667], "lattice": {"@module": "pymatgen.core.lattice", "@class": "Lattice", "matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]]}, "@module": "pymatgen.core.sites", "@class": "PeriodicSite", "properties": {}}, "symm_structure": {"structure": {"@module": "pymatgen.symmetry.structure", "@class": "SymmetrizedStructure", "charge": 0, "lattice": {"matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]], "a": 7.833467, "b": 4.761443, "c": 6.899088091161034, "alpha": 73.92553422004923, "beta": 90.0, "gamma": 90.0, "volume": 247.26559234631586}, "sites": [{"species": [{"element": "Mn", "occu": 1}], "abc": [0.99139, 0.781175, 0.728269], "xyz": [7.766020849129999, 5.1107062885409995, 4.827951551688001], "label": "Mn", "properties": {"insertion_energy": null}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.49139, 0.218825, 0.271731], "xyz": [3.84928734913, 1.561000711459, 1.801400448312], "label": "Mn", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.224359, 0.229511, 0.898178], "xyz": [1.757508822653, 2.8085606433650003, 5.954338120656], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.724359, 0.770489, 0.101822], "xyz": [5.674242322653, 3.8631463566349997, 0.6750138793439999], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.811444, 0.390311, 0.490511], "xyz": [6.356419796348, 2.795449083677, 3.2517700788719996], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.311444, 0.609689, 0.509489], "xyz": [2.439686296348, 3.8762579163230004, 3.377581921128], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.067201, 0.421295, 0.907272], "xyz": [0.526416815867, 3.739101168493, 6.014625447744], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.176477, 0.954322, 0.83658], "xyz": [1.382426755759, 6.142038463766, 5.54598329616], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.676477, 0.045678, 0.16342], "xyz": [5.299160255758999, 0.529668536234, 1.08336870384], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.326595, 0.134076, 0.093084], "xyz": [2.558371154865, 0.8162102458439999, 0.617086601568], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.945933, 0.150846, 0.53883], "xyz": [7.409934939711, 1.747552181898, 3.57209373816], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.628135, 0.278631, 0.482819], "xyz": [4.920474794045, 2.2489973787490003, 3.200777103288], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.310259, 0.410048, 0.368553], "xyz": [2.430403637953, 2.6564537072560004, 2.443267567656], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.567201, 0.578705, 0.092728], "xyz": [4.443150315866999, 2.932605831507, 0.614726552256], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.445933, 0.849154, 0.46117], "xyz": [3.493201439711, 4.924154818102, 3.05725826184], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.357482, 0.417595, 0.734683], "xyz": [2.800323450094, 3.391793275897, 4.870472215416], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.857482, 0.582405, 0.265317], "xyz": [6.717056950093999, 3.2799137241029994, 1.758879784584], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.810259, 0.589952, 0.631447], "xyz": [6.347137137952999, 4.015253292744, 4.186084432344], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.128135, 0.721369, 0.517181], "xyz": [1.003741294045, 4.422709621251, 3.428574896712], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.826595, 0.865924, 0.906916], "xyz": [6.4751046548649995, 5.855496754156, 6.0122653984320005], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.823680325, 0.3523649999999998, 0.9108447500000001], "xyz": [6.452272644436775, 3.4177197982089993, 6.0383104651020005], "label": "Li", "properties": {"insertion_energy": -4.1119872562500035}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.6458940166666667, 0.8156890000000001, 0.6600623333333333], "xyz": [5.059589465055783, 5.144749992349667, 4.375785549608], "label": "Li", "properties": {"insertion_energy": -3.6993903725000052}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.323680325, 0.6476350000000002, 0.08915524999999994], "xyz": [2.535539144436775, 3.2539872017910008, 0.5910415348979996], "label": "Li", "properties": {"insertion_energy": -4.1119872562500035}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.14589401666666674, 0.1843109999999999, 0.33993766666666664], "xyz": [1.142855965055784, 1.5269570076503327, 2.253566450392], "label": "Li", "properties": {"insertion_energy": -3.6993903725000052}}]}, "spacegroup": [{"@module": "pymatgen.core.operations", "@class": "SymmOp", "matrix": [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], "tolerance": 0.1, "@version": null}, {"@module": "pymatgen.core.operations", "@class": "SymmOp", "matrix": [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], "tolerance": 0.1, "@version": null}], "equivalent_positions": {"@module": "numpy", "@class": "array", "dtype": "int32", "data": [0, 0, 2, 2, 4, 4, 6, 7, 7, 9, 10, 11, 12, 6, 10, 15, 15, 12, 11, 9, 20, 21, 20, 21]}, "wyckoff_letters": ["a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a"]}, "host_symm_struct": null, "symprec": 0.1}, "hop_label": 4, "iindex": 0, "eindex": 3, "hop_distance": 3.8030257569680246, "id": 3, "key": 1}, {"to_jimage": [0, 1, 0], "ipos": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [0.823680325, 0.3523649999999998, 0.9108447500000001]}, "epos": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [0.823680325, 1.3523649999999998, 0.9108447500000001]}, "ipos_cart": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [6.452272644436775, 3.4177197982089993, 6.0383104651020005]}, "epos_cart": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [6.452272644436775, 8.179162798209, 6.0383104651020005]}, "hop": {"@module": "pymatgen.analysis.diffusion.neb.pathfinder", "@class": "MigrationHop", "@version": null, "isite": {"species": [{"element": "Li", "occu": 1}], "abc": [0.823680325, 0.3523649999999998, 0.9108447500000001], "lattice": {"@module": "pymatgen.core.lattice", "@class": "Lattice", "matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]]}, "@module": "pymatgen.core.sites", "@class": "PeriodicSite", "properties": {"insertion_energy": -4.1119872562500035}}, "esite": {"species": [{"element": "Li", "occu": 1}], "abc": [0.823680325, 1.3523649999999998, 0.9108447500000001], "lattice": {"@module": "pymatgen.core.lattice", "@class": "Lattice", "matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]]}, "@module": "pymatgen.core.sites", "@class": "PeriodicSite", "properties": {}}, "symm_structure": {"structure": {"@module": "pymatgen.symmetry.structure", "@class": "SymmetrizedStructure", "charge": 0, "lattice": {"matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]], "a": 7.833467, "b": 4.761443, "c": 6.899088091161034, "alpha": 73.92553422004923, "beta": 90.0, "gamma": 90.0, "volume": 247.26559234631586}, "sites": [{"species": [{"element": "Mn", "occu": 1}], "abc": [0.99139, 0.781175, 0.728269], "xyz": [7.766020849129999, 5.1107062885409995, 4.827951551688001], "label": "Mn", "properties": {"insertion_energy": null}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.49139, 0.218825, 0.271731], "xyz": [3.84928734913, 1.561000711459, 1.801400448312], "label": "Mn", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.224359, 0.229511, 0.898178], "xyz": [1.757508822653, 2.8085606433650003, 5.954338120656], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.724359, 0.770489, 0.101822], "xyz": [5.674242322653, 3.8631463566349997, 0.6750138793439999], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.811444, 0.390311, 0.490511], "xyz": [6.356419796348, 2.795449083677, 3.2517700788719996], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.311444, 0.609689, 0.509489], "xyz": [2.439686296348, 3.8762579163230004, 3.377581921128], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.067201, 0.421295, 0.907272], "xyz": [0.526416815867, 3.739101168493, 6.014625447744], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.176477, 0.954322, 0.83658], "xyz": [1.382426755759, 6.142038463766, 5.54598329616], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.676477, 0.045678, 0.16342], "xyz": [5.299160255758999, 0.529668536234, 1.08336870384], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.326595, 0.134076, 0.093084], "xyz": [2.558371154865, 0.8162102458439999, 0.617086601568], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.945933, 0.150846, 0.53883], "xyz": [7.409934939711, 1.747552181898, 3.57209373816], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.628135, 0.278631, 0.482819], "xyz": [4.920474794045, 2.2489973787490003, 3.200777103288], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.310259, 0.410048, 0.368553], "xyz": [2.430403637953, 2.6564537072560004, 2.443267567656], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.567201, 0.578705, 0.092728], "xyz": [4.443150315866999, 2.932605831507, 0.614726552256], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.445933, 0.849154, 0.46117], "xyz": [3.493201439711, 4.924154818102, 3.05725826184], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.357482, 0.417595, 0.734683], "xyz": [2.800323450094, 3.391793275897, 4.870472215416], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.857482, 0.582405, 0.265317], "xyz": [6.717056950093999, 3.2799137241029994, 1.758879784584], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.810259, 0.589952, 0.631447], "xyz": [6.347137137952999, 4.015253292744, 4.186084432344], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.128135, 0.721369, 0.517181], "xyz": [1.003741294045, 4.422709621251, 3.428574896712], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.826595, 0.865924, 0.906916], "xyz": [6.4751046548649995, 5.855496754156, 6.0122653984320005], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.823680325, 0.3523649999999998, 0.9108447500000001], "xyz": [6.452272644436775, 3.4177197982089993, 6.0383104651020005], "label": "Li", "properties": {"insertion_energy": -4.1119872562500035}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.6458940166666667, 0.8156890000000001, 0.6600623333333333], "xyz": [5.059589465055783, 5.144749992349667, 4.375785549608], "label": "Li", "properties": {"insertion_energy": -3.6993903725000052}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.323680325, 0.6476350000000002, 0.08915524999999994], "xyz": [2.535539144436775, 3.2539872017910008, 0.5910415348979996], "label": "Li", "properties": {"insertion_energy": -4.1119872562500035}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.14589401666666674, 0.1843109999999999, 0.33993766666666664], "xyz": [1.142855965055784, 1.5269570076503327, 2.253566450392], "label": "Li", "properties": {"insertion_energy": -3.6993903725000052}}]}, "spacegroup": [{"@module": "pymatgen.core.operations", "@class": "SymmOp", "matrix": [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], "tolerance": 0.1, "@version": null}, {"@module": "pymatgen.core.operations", "@class": "SymmOp", "matrix": [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], "tolerance": 0.1, "@version": null}], "equivalent_positions": {"@module": "numpy", "@class": "array", "dtype": "int32", "data": [0, 0, 2, 2, 4, 4, 6, 7, 7, 9, 10, 11, 12, 6, 10, 15, 15, 12, 11, 9, 20, 21, 20, 21]}, "wyckoff_letters": ["a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a"]}, "host_symm_struct": null, "symprec": 0.1}, "hop_label": 5, "iindex": 0, "eindex": 0, "hop_distance": 4.761443, "id": 0, "key": 0}], [{"to_jimage": [0, 0, 0], "ipos": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [0.6458940166666667, 0.8156890000000001, 0.6600623333333333]}, "epos": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [0.323680325, 0.6476350000000002, 0.08915524999999994]}, "ipos_cart": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [5.059589465055783, 5.144749992349667, 4.375785549608]}, "epos_cart": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [2.535539144436775, 3.2539872017910008, 0.5910415348979996]}, "hop": {"@module": "pymatgen.analysis.diffusion.neb.pathfinder", "@class": "MigrationHop", "@version": null, "isite": {"species": [{"element": "Li", "occu": 1}], "abc": [0.6458940166666667, 0.8156890000000001, 0.6600623333333333], "lattice": {"@module": "pymatgen.core.lattice", "@class": "Lattice", "matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]]}, "@module": "pymatgen.core.sites", "@class": "PeriodicSite", "properties": {"insertion_energy": -3.6993903725000052}}, "esite": {"species": [{"element": "Li", "occu": 1}], "abc": [0.323680325, 0.6476350000000002, 0.08915524999999994], "lattice": {"@module": "pymatgen.core.lattice", "@class": "Lattice", "matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]]}, "@module": "pymatgen.core.sites", "@class": "PeriodicSite", "properties": {}}, "symm_structure": {"structure": {"@module": "pymatgen.symmetry.structure", "@class": "SymmetrizedStructure", "charge": 0, "lattice": {"matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]], "a": 7.833467, "b": 4.761443, "c": 6.899088091161034, "alpha": 73.92553422004923, "beta": 90.0, "gamma": 90.0, "volume": 247.26559234631586}, "sites": [{"species": [{"element": "Mn", "occu": 1}], "abc": [0.99139, 0.781175, 0.728269], "xyz": [7.766020849129999, 5.1107062885409995, 4.827951551688001], "label": "Mn", "properties": {"insertion_energy": null}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.49139, 0.218825, 0.271731], "xyz": [3.84928734913, 1.561000711459, 1.801400448312], "label": "Mn", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.224359, 0.229511, 0.898178], "xyz": [1.757508822653, 2.8085606433650003, 5.954338120656], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.724359, 0.770489, 0.101822], "xyz": [5.674242322653, 3.8631463566349997, 0.6750138793439999], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.811444, 0.390311, 0.490511], "xyz": [6.356419796348, 2.795449083677, 3.2517700788719996], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.311444, 0.609689, 0.509489], "xyz": [2.439686296348, 3.8762579163230004, 3.377581921128], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.067201, 0.421295, 0.907272], "xyz": [0.526416815867, 3.739101168493, 6.014625447744], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.176477, 0.954322, 0.83658], "xyz": [1.382426755759, 6.142038463766, 5.54598329616], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.676477, 0.045678, 0.16342], "xyz": [5.299160255758999, 0.529668536234, 1.08336870384], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.326595, 0.134076, 0.093084], "xyz": [2.558371154865, 0.8162102458439999, 0.617086601568], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.945933, 0.150846, 0.53883], "xyz": [7.409934939711, 1.747552181898, 3.57209373816], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.628135, 0.278631, 0.482819], "xyz": [4.920474794045, 2.2489973787490003, 3.200777103288], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.310259, 0.410048, 0.368553], "xyz": [2.430403637953, 2.6564537072560004, 2.443267567656], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.567201, 0.578705, 0.092728], "xyz": [4.443150315866999, 2.932605831507, 0.614726552256], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.445933, 0.849154, 0.46117], "xyz": [3.493201439711, 4.924154818102, 3.05725826184], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.357482, 0.417595, 0.734683], "xyz": [2.800323450094, 3.391793275897, 4.870472215416], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.857482, 0.582405, 0.265317], "xyz": [6.717056950093999, 3.2799137241029994, 1.758879784584], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.810259, 0.589952, 0.631447], "xyz": [6.347137137952999, 4.015253292744, 4.186084432344], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.128135, 0.721369, 0.517181], "xyz": [1.003741294045, 4.422709621251, 3.428574896712], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.826595, 0.865924, 0.906916], "xyz": [6.4751046548649995, 5.855496754156, 6.0122653984320005], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.823680325, 0.3523649999999998, 0.9108447500000001], "xyz": [6.452272644436775, 3.4177197982089993, 6.0383104651020005], "label": "Li", "properties": {"insertion_energy": -4.1119872562500035}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.6458940166666667, 0.8156890000000001, 0.6600623333333333], "xyz": [5.059589465055783, 5.144749992349667, 4.375785549608], "label": "Li", "properties": {"insertion_energy": -3.6993903725000052}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.323680325, 0.6476350000000002, 0.08915524999999994], "xyz": [2.535539144436775, 3.2539872017910008, 0.5910415348979996], "label": "Li", "properties": {"insertion_energy": -4.1119872562500035}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.14589401666666674, 0.1843109999999999, 0.33993766666666664], "xyz": [1.142855965055784, 1.5269570076503327, 2.253566450392], "label": "Li", "properties": {"insertion_energy": -3.6993903725000052}}]}, "spacegroup": [{"@module": "pymatgen.core.operations", "@class": "SymmOp", "matrix": [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], "tolerance": 0.1, "@version": null}, {"@module": "pymatgen.core.operations", "@class": "SymmOp", "matrix": [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], "tolerance": 0.1, "@version": null}], "equivalent_positions": {"@module": "numpy", "@class": "array", "dtype": "int32", "data": [0, 0, 2, 2, 4, 4, 6, 7, 7, 9, 10, 11, 12, 6, 10, 15, 15, 12, 11, 9, 20, 21, 20, 21]}, "wyckoff_letters": ["a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a"]}, "host_symm_struct": null, "symprec": 0.1}, "hop_label": 3, "iindex": 1, "eindex": 2, "hop_distance": 4.926469446577466, "id": 2, "key": 0}, {"to_jimage": [0, 0, 1], "ipos": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [0.6458940166666667, 0.8156890000000001, 0.6600623333333333]}, "epos": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [0.323680325, 0.6476350000000002, 1.08915525]}, "ipos_cart": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [5.059589465055783, 5.144749992349667, 4.375785549608]}, "epos_cart": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [2.535539144436775, 5.164251201791, 7.220393534897999]}, "hop": {"@module": "pymatgen.analysis.diffusion.neb.pathfinder", "@class": "MigrationHop", "@version": null, "isite": {"species": [{"element": "Li", "occu": 1}], "abc": [0.6458940166666667, 0.8156890000000001, 0.6600623333333333], "lattice": {"@module": "pymatgen.core.lattice", "@class": "Lattice", "matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]]}, "@module": "pymatgen.core.sites", "@class": "PeriodicSite", "properties": {"insertion_energy": -3.6993903725000052}}, "esite": {"species": [{"element": "Li", "occu": 1}], "abc": [0.323680325, 0.6476350000000002, 1.08915525], "lattice": {"@module": "pymatgen.core.lattice", "@class": "Lattice", "matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]]}, "@module": "pymatgen.core.sites", "@class": "PeriodicSite", "properties": {}}, "symm_structure": {"structure": {"@module": "pymatgen.symmetry.structure", "@class": "SymmetrizedStructure", "charge": 0, "lattice": {"matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]], "a": 7.833467, "b": 4.761443, "c": 6.899088091161034, "alpha": 73.92553422004923, "beta": 90.0, "gamma": 90.0, "volume": 247.26559234631586}, "sites": [{"species": [{"element": "Mn", "occu": 1}], "abc": [0.99139, 0.781175, 0.728269], "xyz": [7.766020849129999, 5.1107062885409995, 4.827951551688001], "label": "Mn", "properties": {"insertion_energy": null}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.49139, 0.218825, 0.271731], "xyz": [3.84928734913, 1.561000711459, 1.801400448312], "label": "Mn", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.224359, 0.229511, 0.898178], "xyz": [1.757508822653, 2.8085606433650003, 5.954338120656], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.724359, 0.770489, 0.101822], "xyz": [5.674242322653, 3.8631463566349997, 0.6750138793439999], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.811444, 0.390311, 0.490511], "xyz": [6.356419796348, 2.795449083677, 3.2517700788719996], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.311444, 0.609689, 0.509489], "xyz": [2.439686296348, 3.8762579163230004, 3.377581921128], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.067201, 0.421295, 0.907272], "xyz": [0.526416815867, 3.739101168493, 6.014625447744], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.176477, 0.954322, 0.83658], "xyz": [1.382426755759, 6.142038463766, 5.54598329616], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.676477, 0.045678, 0.16342], "xyz": [5.299160255758999, 0.529668536234, 1.08336870384], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.326595, 0.134076, 0.093084], "xyz": [2.558371154865, 0.8162102458439999, 0.617086601568], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.945933, 0.150846, 0.53883], "xyz": [7.409934939711, 1.747552181898, 3.57209373816], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.628135, 0.278631, 0.482819], "xyz": [4.920474794045, 2.2489973787490003, 3.200777103288], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.310259, 0.410048, 0.368553], "xyz": [2.430403637953, 2.6564537072560004, 2.443267567656], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.567201, 0.578705, 0.092728], "xyz": [4.443150315866999, 2.932605831507, 0.614726552256], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.445933, 0.849154, 0.46117], "xyz": [3.493201439711, 4.924154818102, 3.05725826184], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.357482, 0.417595, 0.734683], "xyz": [2.800323450094, 3.391793275897, 4.870472215416], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.857482, 0.582405, 0.265317], "xyz": [6.717056950093999, 3.2799137241029994, 1.758879784584], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.810259, 0.589952, 0.631447], "xyz": [6.347137137952999, 4.015253292744, 4.186084432344], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.128135, 0.721369, 0.517181], "xyz": [1.003741294045, 4.422709621251, 3.428574896712], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.826595, 0.865924, 0.906916], "xyz": [6.4751046548649995, 5.855496754156, 6.0122653984320005], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.823680325, 0.3523649999999998, 0.9108447500000001], "xyz": [6.452272644436775, 3.4177197982089993, 6.0383104651020005], "label": "Li", "properties": {"insertion_energy": -4.1119872562500035}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.6458940166666667, 0.8156890000000001, 0.6600623333333333], "xyz": [5.059589465055783, 5.144749992349667, 4.375785549608], "label": "Li", "properties": {"insertion_energy": -3.6993903725000052}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.323680325, 0.6476350000000002, 0.08915524999999994], "xyz": [2.535539144436775, 3.2539872017910008, 0.5910415348979996], "label": "Li", "properties": {"insertion_energy": -4.1119872562500035}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.14589401666666674, 0.1843109999999999, 0.33993766666666664], "xyz": [1.142855965055784, 1.5269570076503327, 2.253566450392], "label": "Li", "properties": {"insertion_energy": -3.6993903725000052}}]}, "spacegroup": [{"@module": "pymatgen.core.operations", "@class": "SymmOp", "matrix": [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], "tolerance": 0.1, "@version": null}, {"@module": "pymatgen.core.operations", "@class": "SymmOp", "matrix": [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], "tolerance": 0.1, "@version": null}], "equivalent_positions": {"@module": "numpy", "@class": "array", "dtype": "int32", "data": [0, 0, 2, 2, 4, 4, 6, 7, 7, 9, 10, 11, 12, 6, 10, 15, 15, 12, 11, 9, 20, 21, 20, 21]}, "wyckoff_letters": ["a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a"]}, "host_symm_struct": null, "symprec": 0.1}, "hop_label": 4, "iindex": 1, "eindex": 2, "hop_distance": 3.8030257569680255, "id": 2, "key": 1}, {"to_jimage": [0, 1, 0], "ipos": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [0.6458940166666667, 0.8156890000000001, 0.6600623333333333]}, "epos": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [0.14589401666666674, 1.184311, 0.33993766666666664]}, "ipos_cart": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [5.059589465055783, 5.144749992349667, 4.375785549608]}, "epos_cart": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [1.142855965055784, 6.288400007650332, 2.253566450392]}, "hop": {"@module": "pymatgen.analysis.diffusion.neb.pathfinder", "@class": "MigrationHop", "@version": null, "isite": {"species": [{"element": "Li", "occu": 1}], "abc": [0.6458940166666667, 0.8156890000000001, 0.6600623333333333], "lattice": {"@module": "pymatgen.core.lattice", "@class": "Lattice", "matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]]}, "@module": "pymatgen.core.sites", "@class": "PeriodicSite", "properties": {"insertion_energy": -3.6993903725000052}}, "esite": {"species": [{"element": "Li", "occu": 1}], "abc": [0.14589401666666674, 1.184311, 0.33993766666666664], "lattice": {"@module": "pymatgen.core.lattice", "@class": "Lattice", "matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]]}, "@module": "pymatgen.core.sites", "@class": "PeriodicSite", "properties": {}}, "symm_structure": {"structure": {"@module": "pymatgen.symmetry.structure", "@class": "SymmetrizedStructure", "charge": 0, "lattice": {"matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]], "a": 7.833467, "b": 4.761443, "c": 6.899088091161034, "alpha": 73.92553422004923, "beta": 90.0, "gamma": 90.0, "volume": 247.26559234631586}, "sites": [{"species": [{"element": "Mn", "occu": 1}], "abc": [0.99139, 0.781175, 0.728269], "xyz": [7.766020849129999, 5.1107062885409995, 4.827951551688001], "label": "Mn", "properties": {"insertion_energy": null}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.49139, 0.218825, 0.271731], "xyz": [3.84928734913, 1.561000711459, 1.801400448312], "label": "Mn", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.224359, 0.229511, 0.898178], "xyz": [1.757508822653, 2.8085606433650003, 5.954338120656], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.724359, 0.770489, 0.101822], "xyz": [5.674242322653, 3.8631463566349997, 0.6750138793439999], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.811444, 0.390311, 0.490511], "xyz": [6.356419796348, 2.795449083677, 3.2517700788719996], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.311444, 0.609689, 0.509489], "xyz": [2.439686296348, 3.8762579163230004, 3.377581921128], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.067201, 0.421295, 0.907272], "xyz": [0.526416815867, 3.739101168493, 6.014625447744], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.176477, 0.954322, 0.83658], "xyz": [1.382426755759, 6.142038463766, 5.54598329616], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.676477, 0.045678, 0.16342], "xyz": [5.299160255758999, 0.529668536234, 1.08336870384], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.326595, 0.134076, 0.093084], "xyz": [2.558371154865, 0.8162102458439999, 0.617086601568], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.945933, 0.150846, 0.53883], "xyz": [7.409934939711, 1.747552181898, 3.57209373816], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.628135, 0.278631, 0.482819], "xyz": [4.920474794045, 2.2489973787490003, 3.200777103288], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.310259, 0.410048, 0.368553], "xyz": [2.430403637953, 2.6564537072560004, 2.443267567656], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.567201, 0.578705, 0.092728], "xyz": [4.443150315866999, 2.932605831507, 0.614726552256], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.445933, 0.849154, 0.46117], "xyz": [3.493201439711, 4.924154818102, 3.05725826184], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.357482, 0.417595, 0.734683], "xyz": [2.800323450094, 3.391793275897, 4.870472215416], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.857482, 0.582405, 0.265317], "xyz": [6.717056950093999, 3.2799137241029994, 1.758879784584], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.810259, 0.589952, 0.631447], "xyz": [6.347137137952999, 4.015253292744, 4.186084432344], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.128135, 0.721369, 0.517181], "xyz": [1.003741294045, 4.422709621251, 3.428574896712], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.826595, 0.865924, 0.906916], "xyz": [6.4751046548649995, 5.855496754156, 6.0122653984320005], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.823680325, 0.3523649999999998, 0.9108447500000001], "xyz": [6.452272644436775, 3.4177197982089993, 6.0383104651020005], "label": "Li", "properties": {"insertion_energy": -4.1119872562500035}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.6458940166666667, 0.8156890000000001, 0.6600623333333333], "xyz": [5.059589465055783, 5.144749992349667, 4.375785549608], "label": "Li", "properties": {"insertion_energy": -3.6993903725000052}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.323680325, 0.6476350000000002, 0.08915524999999994], "xyz": [2.535539144436775, 3.2539872017910008, 0.5910415348979996], "label": "Li", "properties": {"insertion_energy": -4.1119872562500035}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.14589401666666674, 0.1843109999999999, 0.33993766666666664], "xyz": [1.142855965055784, 1.5269570076503327, 2.253566450392], "label": "Li", "properties": {"insertion_energy": -3.6993903725000052}}]}, "spacegroup": [{"@module": "pymatgen.core.operations", "@class": "SymmOp", "matrix": [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], "tolerance": 0.1, "@version": null}, {"@module": "pymatgen.core.operations", "@class": "SymmOp", "matrix": [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], "tolerance": 0.1, "@version": null}], "equivalent_positions": {"@module": "numpy", "@class": "array", "dtype": "int32", "data": [0, 0, 2, 2, 4, 4, 6, 7, 7, 9, 10, 11, 12, 6, 10, 15, 15, 12, 11, 9, 20, 21, 20, 21]}, "wyckoff_letters": ["a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a"]}, "host_symm_struct": null, "symprec": 0.1}, "hop_label": 6, "iindex": 1, "eindex": 3, "hop_distance": 4.5991902083515335, "id": 3, "key": 0}, {"to_jimage": [1, 1, 0], "ipos": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [0.6458940166666667, 0.8156890000000001, 0.6600623333333333]}, "epos": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [1.1458940166666667, 1.184311, 0.33993766666666664]}, "ipos_cart": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [5.059589465055783, 5.144749992349667, 4.375785549608]}, "epos_cart": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [8.976322965055783, 6.288400007650332, 2.253566450392]}, "hop": {"@module": "pymatgen.analysis.diffusion.neb.pathfinder", "@class": "MigrationHop", "@version": null, "isite": {"species": [{"element": "Li", "occu": 1}], "abc": [0.6458940166666667, 0.8156890000000001, 0.6600623333333333], "lattice": {"@module": "pymatgen.core.lattice", "@class": "Lattice", "matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]]}, "@module": "pymatgen.core.sites", "@class": "PeriodicSite", "properties": {"insertion_energy": -3.6993903725000052}}, "esite": {"species": [{"element": "Li", "occu": 1}], "abc": [1.1458940166666667, 1.184311, 0.33993766666666664], "lattice": {"@module": "pymatgen.core.lattice", "@class": "Lattice", "matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]]}, "@module": "pymatgen.core.sites", "@class": "PeriodicSite", "properties": {}}, "symm_structure": {"structure": {"@module": "pymatgen.symmetry.structure", "@class": "SymmetrizedStructure", "charge": 0, "lattice": {"matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]], "a": 7.833467, "b": 4.761443, "c": 6.899088091161034, "alpha": 73.92553422004923, "beta": 90.0, "gamma": 90.0, "volume": 247.26559234631586}, "sites": [{"species": [{"element": "Mn", "occu": 1}], "abc": [0.99139, 0.781175, 0.728269], "xyz": [7.766020849129999, 5.1107062885409995, 4.827951551688001], "label": "Mn", "properties": {"insertion_energy": null}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.49139, 0.218825, 0.271731], "xyz": [3.84928734913, 1.561000711459, 1.801400448312], "label": "Mn", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.224359, 0.229511, 0.898178], "xyz": [1.757508822653, 2.8085606433650003, 5.954338120656], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.724359, 0.770489, 0.101822], "xyz": [5.674242322653, 3.8631463566349997, 0.6750138793439999], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.811444, 0.390311, 0.490511], "xyz": [6.356419796348, 2.795449083677, 3.2517700788719996], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.311444, 0.609689, 0.509489], "xyz": [2.439686296348, 3.8762579163230004, 3.377581921128], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.067201, 0.421295, 0.907272], "xyz": [0.526416815867, 3.739101168493, 6.014625447744], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.176477, 0.954322, 0.83658], "xyz": [1.382426755759, 6.142038463766, 5.54598329616], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.676477, 0.045678, 0.16342], "xyz": [5.299160255758999, 0.529668536234, 1.08336870384], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.326595, 0.134076, 0.093084], "xyz": [2.558371154865, 0.8162102458439999, 0.617086601568], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.945933, 0.150846, 0.53883], "xyz": [7.409934939711, 1.747552181898, 3.57209373816], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.628135, 0.278631, 0.482819], "xyz": [4.920474794045, 2.2489973787490003, 3.200777103288], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.310259, 0.410048, 0.368553], "xyz": [2.430403637953, 2.6564537072560004, 2.443267567656], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.567201, 0.578705, 0.092728], "xyz": [4.443150315866999, 2.932605831507, 0.614726552256], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.445933, 0.849154, 0.46117], "xyz": [3.493201439711, 4.924154818102, 3.05725826184], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.357482, 0.417595, 0.734683], "xyz": [2.800323450094, 3.391793275897, 4.870472215416], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.857482, 0.582405, 0.265317], "xyz": [6.717056950093999, 3.2799137241029994, 1.758879784584], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.810259, 0.589952, 0.631447], "xyz": [6.347137137952999, 4.015253292744, 4.186084432344], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.128135, 0.721369, 0.517181], "xyz": [1.003741294045, 4.422709621251, 3.428574896712], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.826595, 0.865924, 0.906916], "xyz": [6.4751046548649995, 5.855496754156, 6.0122653984320005], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.823680325, 0.3523649999999998, 0.9108447500000001], "xyz": [6.452272644436775, 3.4177197982089993, 6.0383104651020005], "label": "Li", "properties": {"insertion_energy": -4.1119872562500035}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.6458940166666667, 0.8156890000000001, 0.6600623333333333], "xyz": [5.059589465055783, 5.144749992349667, 4.375785549608], "label": "Li", "properties": {"insertion_energy": -3.6993903725000052}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.323680325, 0.6476350000000002, 0.08915524999999994], "xyz": [2.535539144436775, 3.2539872017910008, 0.5910415348979996], "label": "Li", "properties": {"insertion_energy": -4.1119872562500035}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.14589401666666674, 0.1843109999999999, 0.33993766666666664], "xyz": [1.142855965055784, 1.5269570076503327, 2.253566450392], "label": "Li", "properties": {"insertion_energy": -3.6993903725000052}}]}, "spacegroup": [{"@module": "pymatgen.core.operations", "@class": "SymmOp", "matrix": [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], "tolerance": 0.1, "@version": null}, {"@module": "pymatgen.core.operations", "@class": "SymmOp", "matrix": [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], "tolerance": 0.1, "@version": null}], "equivalent_positions": {"@module": "numpy", "@class": "array", "dtype": "int32", "data": [0, 0, 2, 2, 4, 4, 6, 7, 7, 9, 10, 11, 12, 6, 10, 15, 15, 12, 11, 9, 20, 21, 20, 21]}, "wyckoff_letters": ["a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a"]}, "host_symm_struct": null, "symprec": 0.1}, "hop_label": 6, "iindex": 1, "eindex": 3, "hop_distance": 4.5991902083515335, "id": 3, "key": 1}, {"to_jimage": [0, 1, 0], "ipos": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [0.6458940166666667, 0.8156890000000001, 0.6600623333333333]}, "epos": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [0.6458940166666667, 1.815689, 0.6600623333333333]}, "ipos_cart": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [5.059589465055783, 5.144749992349667, 4.375785549608]}, "epos_cart": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [5.059589465055783, 9.906192992349666, 4.375785549608]}, "hop": {"@module": "pymatgen.analysis.diffusion.neb.pathfinder", "@class": "MigrationHop", "@version": null, "isite": {"species": [{"element": "Li", "occu": 1}], "abc": [0.6458940166666667, 0.8156890000000001, 0.6600623333333333], "lattice": {"@module": "pymatgen.core.lattice", "@class": "Lattice", "matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]]}, "@module": "pymatgen.core.sites", "@class": "PeriodicSite", "properties": {"insertion_energy": -3.6993903725000052}}, "esite": {"species": [{"element": "Li", "occu": 1}], "abc": [0.6458940166666667, 1.815689, 0.6600623333333333], "lattice": {"@module": "pymatgen.core.lattice", "@class": "Lattice", "matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]]}, "@module": "pymatgen.core.sites", "@class": "PeriodicSite", "properties": {}}, "symm_structure": {"structure": {"@module": "pymatgen.symmetry.structure", "@class": "SymmetrizedStructure", "charge": 0, "lattice": {"matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]], "a": 7.833467, "b": 4.761443, "c": 6.899088091161034, "alpha": 73.92553422004923, "beta": 90.0, "gamma": 90.0, "volume": 247.26559234631586}, "sites": [{"species": [{"element": "Mn", "occu": 1}], "abc": [0.99139, 0.781175, 0.728269], "xyz": [7.766020849129999, 5.1107062885409995, 4.827951551688001], "label": "Mn", "properties": {"insertion_energy": null}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.49139, 0.218825, 0.271731], "xyz": [3.84928734913, 1.561000711459, 1.801400448312], "label": "Mn", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.224359, 0.229511, 0.898178], "xyz": [1.757508822653, 2.8085606433650003, 5.954338120656], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.724359, 0.770489, 0.101822], "xyz": [5.674242322653, 3.8631463566349997, 0.6750138793439999], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.811444, 0.390311, 0.490511], "xyz": [6.356419796348, 2.795449083677, 3.2517700788719996], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.311444, 0.609689, 0.509489], "xyz": [2.439686296348, 3.8762579163230004, 3.377581921128], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.067201, 0.421295, 0.907272], "xyz": [0.526416815867, 3.739101168493, 6.014625447744], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.176477, 0.954322, 0.83658], "xyz": [1.382426755759, 6.142038463766, 5.54598329616], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.676477, 0.045678, 0.16342], "xyz": [5.299160255758999, 0.529668536234, 1.08336870384], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.326595, 0.134076, 0.093084], "xyz": [2.558371154865, 0.8162102458439999, 0.617086601568], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.945933, 0.150846, 0.53883], "xyz": [7.409934939711, 1.747552181898, 3.57209373816], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.628135, 0.278631, 0.482819], "xyz": [4.920474794045, 2.2489973787490003, 3.200777103288], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.310259, 0.410048, 0.368553], "xyz": [2.430403637953, 2.6564537072560004, 2.443267567656], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.567201, 0.578705, 0.092728], "xyz": [4.443150315866999, 2.932605831507, 0.614726552256], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.445933, 0.849154, 0.46117], "xyz": [3.493201439711, 4.924154818102, 3.05725826184], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.357482, 0.417595, 0.734683], "xyz": [2.800323450094, 3.391793275897, 4.870472215416], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.857482, 0.582405, 0.265317], "xyz": [6.717056950093999, 3.2799137241029994, 1.758879784584], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.810259, 0.589952, 0.631447], "xyz": [6.347137137952999, 4.015253292744, 4.186084432344], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.128135, 0.721369, 0.517181], "xyz": [1.003741294045, 4.422709621251, 3.428574896712], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.826595, 0.865924, 0.906916], "xyz": [6.4751046548649995, 5.855496754156, 6.0122653984320005], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.823680325, 0.3523649999999998, 0.9108447500000001], "xyz": [6.452272644436775, 3.4177197982089993, 6.0383104651020005], "label": "Li", "properties": {"insertion_energy": -4.1119872562500035}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.6458940166666667, 0.8156890000000001, 0.6600623333333333], "xyz": [5.059589465055783, 5.144749992349667, 4.375785549608], "label": "Li", "properties": {"insertion_energy": -3.6993903725000052}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.323680325, 0.6476350000000002, 0.08915524999999994], "xyz": [2.535539144436775, 3.2539872017910008, 0.5910415348979996], "label": "Li", "properties": {"insertion_energy": -4.1119872562500035}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.14589401666666674, 0.1843109999999999, 0.33993766666666664], "xyz": [1.142855965055784, 1.5269570076503327, 2.253566450392], "label": "Li", "properties": {"insertion_energy": -3.6993903725000052}}]}, "spacegroup": [{"@module": "pymatgen.core.operations", "@class": "SymmOp", "matrix": [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], "tolerance": 0.1, "@version": null}, {"@module": "pymatgen.core.operations", "@class": "SymmOp", "matrix": [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], "tolerance": 0.1, "@version": null}], "equivalent_positions": {"@module": "numpy", "@class": "array", "dtype": "int32", "data": [0, 0, 2, 2, 4, 4, 6, 7, 7, 9, 10, 11, 12, 6, 10, 15, 15, 12, 11, 9, 20, 21, 20, 21]}, "wyckoff_letters": ["a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a"]}, "host_symm_struct": null, "symprec": 0.1}, "hop_label": 7, "iindex": 1, "eindex": 1, "hop_distance": 4.761442999999999, "id": 1, "key": 0}], [{"to_jimage": [0, 0, 0], "ipos": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [0.323680325, 0.6476350000000002, 0.08915524999999994]}, "epos": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [0.14589401666666674, 0.1843109999999999, 0.33993766666666664]}, "ipos_cart": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [2.535539144436775, 3.2539872017910008, 0.5910415348979996]}, "epos_cart": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [1.142855965055784, 1.5269570076503327, 2.253566450392]}, "hop": {"@module": "pymatgen.analysis.diffusion.neb.pathfinder", "@class": "MigrationHop", "@version": null, "isite": {"species": [{"element": "Li", "occu": 1}], "abc": [0.323680325, 0.6476350000000002, 0.08915524999999994], "lattice": {"@module": "pymatgen.core.lattice", "@class": "Lattice", "matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]]}, "@module": "pymatgen.core.sites", "@class": "PeriodicSite", "properties": {"insertion_energy": -4.1119872562500035}}, "esite": {"species": [{"element": "Li", "occu": 1}], "abc": [0.14589401666666674, 0.1843109999999999, 0.33993766666666664], "lattice": {"@module": "pymatgen.core.lattice", "@class": "Lattice", "matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]]}, "@module": "pymatgen.core.sites", "@class": "PeriodicSite", "properties": {}}, "symm_structure": {"structure": {"@module": "pymatgen.symmetry.structure", "@class": "SymmetrizedStructure", "charge": 0, "lattice": {"matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]], "a": 7.833467, "b": 4.761443, "c": 6.899088091161034, "alpha": 73.92553422004923, "beta": 90.0, "gamma": 90.0, "volume": 247.26559234631586}, "sites": [{"species": [{"element": "Mn", "occu": 1}], "abc": [0.99139, 0.781175, 0.728269], "xyz": [7.766020849129999, 5.1107062885409995, 4.827951551688001], "label": "Mn", "properties": {"insertion_energy": null}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.49139, 0.218825, 0.271731], "xyz": [3.84928734913, 1.561000711459, 1.801400448312], "label": "Mn", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.224359, 0.229511, 0.898178], "xyz": [1.757508822653, 2.8085606433650003, 5.954338120656], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.724359, 0.770489, 0.101822], "xyz": [5.674242322653, 3.8631463566349997, 0.6750138793439999], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.811444, 0.390311, 0.490511], "xyz": [6.356419796348, 2.795449083677, 3.2517700788719996], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.311444, 0.609689, 0.509489], "xyz": [2.439686296348, 3.8762579163230004, 3.377581921128], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.067201, 0.421295, 0.907272], "xyz": [0.526416815867, 3.739101168493, 6.014625447744], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.176477, 0.954322, 0.83658], "xyz": [1.382426755759, 6.142038463766, 5.54598329616], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.676477, 0.045678, 0.16342], "xyz": [5.299160255758999, 0.529668536234, 1.08336870384], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.326595, 0.134076, 0.093084], "xyz": [2.558371154865, 0.8162102458439999, 0.617086601568], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.945933, 0.150846, 0.53883], "xyz": [7.409934939711, 1.747552181898, 3.57209373816], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.628135, 0.278631, 0.482819], "xyz": [4.920474794045, 2.2489973787490003, 3.200777103288], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.310259, 0.410048, 0.368553], "xyz": [2.430403637953, 2.6564537072560004, 2.443267567656], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.567201, 0.578705, 0.092728], "xyz": [4.443150315866999, 2.932605831507, 0.614726552256], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.445933, 0.849154, 0.46117], "xyz": [3.493201439711, 4.924154818102, 3.05725826184], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.357482, 0.417595, 0.734683], "xyz": [2.800323450094, 3.391793275897, 4.870472215416], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.857482, 0.582405, 0.265317], "xyz": [6.717056950093999, 3.2799137241029994, 1.758879784584], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.810259, 0.589952, 0.631447], "xyz": [6.347137137952999, 4.015253292744, 4.186084432344], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.128135, 0.721369, 0.517181], "xyz": [1.003741294045, 4.422709621251, 3.428574896712], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.826595, 0.865924, 0.906916], "xyz": [6.4751046548649995, 5.855496754156, 6.0122653984320005], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.823680325, 0.3523649999999998, 0.9108447500000001], "xyz": [6.452272644436775, 3.4177197982089993, 6.0383104651020005], "label": "Li", "properties": {"insertion_energy": -4.1119872562500035}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.6458940166666667, 0.8156890000000001, 0.6600623333333333], "xyz": [5.059589465055783, 5.144749992349667, 4.375785549608], "label": "Li", "properties": {"insertion_energy": -3.6993903725000052}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.323680325, 0.6476350000000002, 0.08915524999999994], "xyz": [2.535539144436775, 3.2539872017910008, 0.5910415348979996], "label": "Li", "properties": {"insertion_energy": -4.1119872562500035}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.14589401666666674, 0.1843109999999999, 0.33993766666666664], "xyz": [1.142855965055784, 1.5269570076503327, 2.253566450392], "label": "Li", "properties": {"insertion_energy": -3.6993903725000052}}]}, "spacegroup": [{"@module": "pymatgen.core.operations", "@class": "SymmOp", "matrix": [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], "tolerance": 0.1, "@version": null}, {"@module": "pymatgen.core.operations", "@class": "SymmOp", "matrix": [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], "tolerance": 0.1, "@version": null}], "equivalent_positions": {"@module": "numpy", "@class": "array", "dtype": "int32", "data": [0, 0, 2, 2, 4, 4, 6, 7, 7, 9, 10, 11, 12, 6, 10, 15, 15, 12, 11, 9, 20, 21, 20, 21]}, "wyckoff_letters": ["a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a"]}, "host_symm_struct": null, "symprec": 0.1}, "hop_label": 1, "iindex": 2, "eindex": 3, "hop_distance": 2.7723976670460955, "id": 3, "key": 0}, {"to_jimage": [0, 1, 0], "ipos": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [0.323680325, 0.6476350000000002, 0.08915524999999994]}, "epos": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [0.14589401666666674, 1.184311, 0.33993766666666664]}, "ipos_cart": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [2.535539144436775, 3.2539872017910008, 0.5910415348979996]}, "epos_cart": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [1.142855965055784, 6.288400007650332, 2.253566450392]}, "hop": {"@module": "pymatgen.analysis.diffusion.neb.pathfinder", "@class": "MigrationHop", "@version": null, "isite": {"species": [{"element": "Li", "occu": 1}], "abc": [0.323680325, 0.6476350000000002, 0.08915524999999994], "lattice": {"@module": "pymatgen.core.lattice", "@class": "Lattice", "matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]]}, "@module": "pymatgen.core.sites", "@class": "PeriodicSite", "properties": {"insertion_energy": -4.1119872562500035}}, "esite": {"species": [{"element": "Li", "occu": 1}], "abc": [0.14589401666666674, 1.184311, 0.33993766666666664], "lattice": {"@module": "pymatgen.core.lattice", "@class": "Lattice", "matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]]}, "@module": "pymatgen.core.sites", "@class": "PeriodicSite", "properties": {}}, "symm_structure": {"structure": {"@module": "pymatgen.symmetry.structure", "@class": "SymmetrizedStructure", "charge": 0, "lattice": {"matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]], "a": 7.833467, "b": 4.761443, "c": 6.899088091161034, "alpha": 73.92553422004923, "beta": 90.0, "gamma": 90.0, "volume": 247.26559234631586}, "sites": [{"species": [{"element": "Mn", "occu": 1}], "abc": [0.99139, 0.781175, 0.728269], "xyz": [7.766020849129999, 5.1107062885409995, 4.827951551688001], "label": "Mn", "properties": {"insertion_energy": null}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.49139, 0.218825, 0.271731], "xyz": [3.84928734913, 1.561000711459, 1.801400448312], "label": "Mn", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.224359, 0.229511, 0.898178], "xyz": [1.757508822653, 2.8085606433650003, 5.954338120656], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.724359, 0.770489, 0.101822], "xyz": [5.674242322653, 3.8631463566349997, 0.6750138793439999], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.811444, 0.390311, 0.490511], "xyz": [6.356419796348, 2.795449083677, 3.2517700788719996], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.311444, 0.609689, 0.509489], "xyz": [2.439686296348, 3.8762579163230004, 3.377581921128], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.067201, 0.421295, 0.907272], "xyz": [0.526416815867, 3.739101168493, 6.014625447744], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.176477, 0.954322, 0.83658], "xyz": [1.382426755759, 6.142038463766, 5.54598329616], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.676477, 0.045678, 0.16342], "xyz": [5.299160255758999, 0.529668536234, 1.08336870384], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.326595, 0.134076, 0.093084], "xyz": [2.558371154865, 0.8162102458439999, 0.617086601568], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.945933, 0.150846, 0.53883], "xyz": [7.409934939711, 1.747552181898, 3.57209373816], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.628135, 0.278631, 0.482819], "xyz": [4.920474794045, 2.2489973787490003, 3.200777103288], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.310259, 0.410048, 0.368553], "xyz": [2.430403637953, 2.6564537072560004, 2.443267567656], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.567201, 0.578705, 0.092728], "xyz": [4.443150315866999, 2.932605831507, 0.614726552256], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.445933, 0.849154, 0.46117], "xyz": [3.493201439711, 4.924154818102, 3.05725826184], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.357482, 0.417595, 0.734683], "xyz": [2.800323450094, 3.391793275897, 4.870472215416], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.857482, 0.582405, 0.265317], "xyz": [6.717056950093999, 3.2799137241029994, 1.758879784584], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.810259, 0.589952, 0.631447], "xyz": [6.347137137952999, 4.015253292744, 4.186084432344], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.128135, 0.721369, 0.517181], "xyz": [1.003741294045, 4.422709621251, 3.428574896712], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.826595, 0.865924, 0.906916], "xyz": [6.4751046548649995, 5.855496754156, 6.0122653984320005], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.823680325, 0.3523649999999998, 0.9108447500000001], "xyz": [6.452272644436775, 3.4177197982089993, 6.0383104651020005], "label": "Li", "properties": {"insertion_energy": -4.1119872562500035}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.6458940166666667, 0.8156890000000001, 0.6600623333333333], "xyz": [5.059589465055783, 5.144749992349667, 4.375785549608], "label": "Li", "properties": {"insertion_energy": -3.6993903725000052}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.323680325, 0.6476350000000002, 0.08915524999999994], "xyz": [2.535539144436775, 3.2539872017910008, 0.5910415348979996], "label": "Li", "properties": {"insertion_energy": -4.1119872562500035}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.14589401666666674, 0.1843109999999999, 0.33993766666666664], "xyz": [1.142855965055784, 1.5269570076503327, 2.253566450392], "label": "Li", "properties": {"insertion_energy": -3.6993903725000052}}]}, "spacegroup": [{"@module": "pymatgen.core.operations", "@class": "SymmOp", "matrix": [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], "tolerance": 0.1, "@version": null}, {"@module": "pymatgen.core.operations", "@class": "SymmOp", "matrix": [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], "tolerance": 0.1, "@version": null}], "equivalent_positions": {"@module": "numpy", "@class": "array", "dtype": "int32", "data": [0, 0, 2, 2, 4, 4, 6, 7, 7, 9, 10, 11, 12, 6, 10, 15, 15, 12, 11, 9, 20, 21, 20, 21]}, "wyckoff_letters": ["a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a"]}, "host_symm_struct": null, "symprec": 0.1}, "hop_label": 0, "iindex": 2, "eindex": 3, "hop_distance": 3.7297743375614805, "id": 3, "key": 1}, {"to_jimage": [0, 1, 0], "ipos": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [0.323680325, 0.6476350000000002, 0.08915524999999994]}, "epos": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [0.323680325, 1.6476350000000002, 0.08915524999999994]}, "ipos_cart": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [2.535539144436775, 3.2539872017910008, 0.5910415348979996]}, "epos_cart": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [2.535539144436775, 8.015430201791, 0.5910415348979996]}, "hop": {"@module": "pymatgen.analysis.diffusion.neb.pathfinder", "@class": "MigrationHop", "@version": null, "isite": {"species": [{"element": "Li", "occu": 1}], "abc": [0.323680325, 0.6476350000000002, 0.08915524999999994], "lattice": {"@module": "pymatgen.core.lattice", "@class": "Lattice", "matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]]}, "@module": "pymatgen.core.sites", "@class": "PeriodicSite", "properties": {"insertion_energy": -4.1119872562500035}}, "esite": {"species": [{"element": "Li", "occu": 1}], "abc": [0.323680325, 1.6476350000000002, 0.08915524999999994], "lattice": {"@module": "pymatgen.core.lattice", "@class": "Lattice", "matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]]}, "@module": "pymatgen.core.sites", "@class": "PeriodicSite", "properties": {}}, "symm_structure": {"structure": {"@module": "pymatgen.symmetry.structure", "@class": "SymmetrizedStructure", "charge": 0, "lattice": {"matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]], "a": 7.833467, "b": 4.761443, "c": 6.899088091161034, "alpha": 73.92553422004923, "beta": 90.0, "gamma": 90.0, "volume": 247.26559234631586}, "sites": [{"species": [{"element": "Mn", "occu": 1}], "abc": [0.99139, 0.781175, 0.728269], "xyz": [7.766020849129999, 5.1107062885409995, 4.827951551688001], "label": "Mn", "properties": {"insertion_energy": null}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.49139, 0.218825, 0.271731], "xyz": [3.84928734913, 1.561000711459, 1.801400448312], "label": "Mn", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.224359, 0.229511, 0.898178], "xyz": [1.757508822653, 2.8085606433650003, 5.954338120656], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.724359, 0.770489, 0.101822], "xyz": [5.674242322653, 3.8631463566349997, 0.6750138793439999], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.811444, 0.390311, 0.490511], "xyz": [6.356419796348, 2.795449083677, 3.2517700788719996], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.311444, 0.609689, 0.509489], "xyz": [2.439686296348, 3.8762579163230004, 3.377581921128], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.067201, 0.421295, 0.907272], "xyz": [0.526416815867, 3.739101168493, 6.014625447744], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.176477, 0.954322, 0.83658], "xyz": [1.382426755759, 6.142038463766, 5.54598329616], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.676477, 0.045678, 0.16342], "xyz": [5.299160255758999, 0.529668536234, 1.08336870384], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.326595, 0.134076, 0.093084], "xyz": [2.558371154865, 0.8162102458439999, 0.617086601568], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.945933, 0.150846, 0.53883], "xyz": [7.409934939711, 1.747552181898, 3.57209373816], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.628135, 0.278631, 0.482819], "xyz": [4.920474794045, 2.2489973787490003, 3.200777103288], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.310259, 0.410048, 0.368553], "xyz": [2.430403637953, 2.6564537072560004, 2.443267567656], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.567201, 0.578705, 0.092728], "xyz": [4.443150315866999, 2.932605831507, 0.614726552256], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.445933, 0.849154, 0.46117], "xyz": [3.493201439711, 4.924154818102, 3.05725826184], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.357482, 0.417595, 0.734683], "xyz": [2.800323450094, 3.391793275897, 4.870472215416], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.857482, 0.582405, 0.265317], "xyz": [6.717056950093999, 3.2799137241029994, 1.758879784584], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.810259, 0.589952, 0.631447], "xyz": [6.347137137952999, 4.015253292744, 4.186084432344], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.128135, 0.721369, 0.517181], "xyz": [1.003741294045, 4.422709621251, 3.428574896712], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.826595, 0.865924, 0.906916], "xyz": [6.4751046548649995, 5.855496754156, 6.0122653984320005], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.823680325, 0.3523649999999998, 0.9108447500000001], "xyz": [6.452272644436775, 3.4177197982089993, 6.0383104651020005], "label": "Li", "properties": {"insertion_energy": -4.1119872562500035}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.6458940166666667, 0.8156890000000001, 0.6600623333333333], "xyz": [5.059589465055783, 5.144749992349667, 4.375785549608], "label": "Li", "properties": {"insertion_energy": -3.6993903725000052}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.323680325, 0.6476350000000002, 0.08915524999999994], "xyz": [2.535539144436775, 3.2539872017910008, 0.5910415348979996], "label": "Li", "properties": {"insertion_energy": -4.1119872562500035}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.14589401666666674, 0.1843109999999999, 0.33993766666666664], "xyz": [1.142855965055784, 1.5269570076503327, 2.253566450392], "label": "Li", "properties": {"insertion_energy": -3.6993903725000052}}]}, "spacegroup": [{"@module": "pymatgen.core.operations", "@class": "SymmOp", "matrix": [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], "tolerance": 0.1, "@version": null}, {"@module": "pymatgen.core.operations", "@class": "SymmOp", "matrix": [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], "tolerance": 0.1, "@version": null}], "equivalent_positions": {"@module": "numpy", "@class": "array", "dtype": "int32", "data": [0, 0, 2, 2, 4, 4, 6, 7, 7, 9, 10, 11, 12, 6, 10, 15, 15, 12, 11, 9, 20, 21, 20, 21]}, "wyckoff_letters": ["a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a"]}, "host_symm_struct": null, "symprec": 0.1}, "hop_label": 5, "iindex": 2, "eindex": 2, "hop_distance": 4.761443, "id": 2, "key": 0}], [{"to_jimage": [0, 1, 0], "ipos": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [0.14589401666666674, 0.1843109999999999, 0.33993766666666664]}, "epos": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [0.14589401666666674, 1.184311, 0.33993766666666664]}, "ipos_cart": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [1.142855965055784, 1.5269570076503327, 2.253566450392]}, "epos_cart": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [1.142855965055784, 6.288400007650332, 2.253566450392]}, "hop": {"@module": "pymatgen.analysis.diffusion.neb.pathfinder", "@class": "MigrationHop", "@version": null, "isite": {"species": [{"element": "Li", "occu": 1}], "abc": [0.14589401666666674, 0.1843109999999999, 0.33993766666666664], "lattice": {"@module": "pymatgen.core.lattice", "@class": "Lattice", "matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]]}, "@module": "pymatgen.core.sites", "@class": "PeriodicSite", "properties": {"insertion_energy": -3.6993903725000052}}, "esite": {"species": [{"element": "Li", "occu": 1}], "abc": [0.14589401666666674, 1.184311, 0.33993766666666664], "lattice": {"@module": "pymatgen.core.lattice", "@class": "Lattice", "matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]]}, "@module": "pymatgen.core.sites", "@class": "PeriodicSite", "properties": {}}, "symm_structure": {"structure": {"@module": "pymatgen.symmetry.structure", "@class": "SymmetrizedStructure", "charge": 0, "lattice": {"matrix": [[7.833467, 0.0, 0.0], [0.0, 4.761443, 0.0], [0.0, 1.910264, 6.629352]], "a": 7.833467, "b": 4.761443, "c": 6.899088091161034, "alpha": 73.92553422004923, "beta": 90.0, "gamma": 90.0, "volume": 247.26559234631586}, "sites": [{"species": [{"element": "Mn", "occu": 1}], "abc": [0.99139, 0.781175, 0.728269], "xyz": [7.766020849129999, 5.1107062885409995, 4.827951551688001], "label": "Mn", "properties": {"insertion_energy": null}}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.49139, 0.218825, 0.271731], "xyz": [3.84928734913, 1.561000711459, 1.801400448312], "label": "Mn", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.224359, 0.229511, 0.898178], "xyz": [1.757508822653, 2.8085606433650003, 5.954338120656], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.724359, 0.770489, 0.101822], "xyz": [5.674242322653, 3.8631463566349997, 0.6750138793439999], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.811444, 0.390311, 0.490511], "xyz": [6.356419796348, 2.795449083677, 3.2517700788719996], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "P", "occu": 1}], "abc": [0.311444, 0.609689, 0.509489], "xyz": [2.439686296348, 3.8762579163230004, 3.377581921128], "label": "P", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.067201, 0.421295, 0.907272], "xyz": [0.526416815867, 3.739101168493, 6.014625447744], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.176477, 0.954322, 0.83658], "xyz": [1.382426755759, 6.142038463766, 5.54598329616], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.676477, 0.045678, 0.16342], "xyz": [5.299160255758999, 0.529668536234, 1.08336870384], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.326595, 0.134076, 0.093084], "xyz": [2.558371154865, 0.8162102458439999, 0.617086601568], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.945933, 0.150846, 0.53883], "xyz": [7.409934939711, 1.747552181898, 3.57209373816], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.628135, 0.278631, 0.482819], "xyz": [4.920474794045, 2.2489973787490003, 3.200777103288], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.310259, 0.410048, 0.368553], "xyz": [2.430403637953, 2.6564537072560004, 2.443267567656], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.567201, 0.578705, 0.092728], "xyz": [4.443150315866999, 2.932605831507, 0.614726552256], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.445933, 0.849154, 0.46117], "xyz": [3.493201439711, 4.924154818102, 3.05725826184], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.357482, 0.417595, 0.734683], "xyz": [2.800323450094, 3.391793275897, 4.870472215416], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.857482, 0.582405, 0.265317], "xyz": [6.717056950093999, 3.2799137241029994, 1.758879784584], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.810259, 0.589952, 0.631447], "xyz": [6.347137137952999, 4.015253292744, 4.186084432344], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.128135, 0.721369, 0.517181], "xyz": [1.003741294045, 4.422709621251, 3.428574896712], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "O", "occu": 1}], "abc": [0.826595, 0.865924, 0.906916], "xyz": [6.4751046548649995, 5.855496754156, 6.0122653984320005], "label": "O", "properties": {"insertion_energy": null}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.823680325, 0.3523649999999998, 0.9108447500000001], "xyz": [6.452272644436775, 3.4177197982089993, 6.0383104651020005], "label": "Li", "properties": {"insertion_energy": -4.1119872562500035}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.6458940166666667, 0.8156890000000001, 0.6600623333333333], "xyz": [5.059589465055783, 5.144749992349667, 4.375785549608], "label": "Li", "properties": {"insertion_energy": -3.6993903725000052}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.323680325, 0.6476350000000002, 0.08915524999999994], "xyz": [2.535539144436775, 3.2539872017910008, 0.5910415348979996], "label": "Li", "properties": {"insertion_energy": -4.1119872562500035}}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.14589401666666674, 0.1843109999999999, 0.33993766666666664], "xyz": [1.142855965055784, 1.5269570076503327, 2.253566450392], "label": "Li", "properties": {"insertion_energy": -3.6993903725000052}}]}, "spacegroup": [{"@module": "pymatgen.core.operations", "@class": "SymmOp", "matrix": [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], "tolerance": 0.1, "@version": null}, {"@module": "pymatgen.core.operations", "@class": "SymmOp", "matrix": [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], "tolerance": 0.1, "@version": null}], "equivalent_positions": {"@module": "numpy", "@class": "array", "dtype": "int32", "data": [0, 0, 2, 2, 4, 4, 6, 7, 7, 9, 10, 11, 12, 6, 10, 15, 15, 12, 11, 9, 20, 21, 20, 21]}, "wyckoff_letters": ["a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a", "a"]}, "host_symm_struct": null, "symprec": 0.1}, "hop_label": 7, "iindex": 3, "eindex": 3, "hop_distance": 4.761443, "id": 3, "key": 0}]]}}, "symprec": 0.1, "vac_mode": false} \ No newline at end of file