================================================================ パラメータリスト ================================================================ 検索条件 (properties) ---------------------------------------------------------------- properties に指定できる項目と、その項目がどのような値を取るかを以下にまとめます。 Materials Project API のクライアントアプリケーションの一つとして mp-api パッケージが Materials Project から公開されており、getcif はこのライブラリを利用してデータベースへの接続を行います。 以下は MPRester クラスの materials.summary.search メソッドのパラメータに対応します。 (以下の表は materials.summary.search のソースコードのコメントから転記しました。) 値の型の表記は次のとおりです。 - ``str``: 文字列型 - ``List[str]``: 文字列型のリスト - ``str | List[str]``: 単一の文字列、または、文字列型のリスト - ``int``: 整数型 - ``bool``: 真偽値 (true または false) - ``Tuple[float,float]``: 実数値 2つからなる組 (リスト) - ``Tuple[int,int]``: 整数値 2つからなる組 (リスト) - ``CrystalSystem``: 結晶のタイプを表す文字列。Triclinic, Monoclinic, Orthorhombic, Tetragonal, Trigonal, Hexagonal, Cubic のいずれか。 - ``List[HasProps]``: 特性値のタイプを表す文字列のリスト。特性値は emmet.core.summary に定義されている。以下のいずれかの値を取る。 absorption, bandstructure, charge_density, chemenv, dielectric, dos, elasticity, electronic_structure, eos, grain_boundaries, insertion_electrodes, magnetism, materials, oxi_states, phonon, piezoelectric, provenance, substrates, surface_properties, thermo, xas - ``Ordering``: 磁気秩序を表す文字列。FM, AFM, FiM, NM のいずれか。 値のリストは、YAML形式の箇条書きおよび ``[ ... ]`` にカンマ区切りで記述するほか、空白区切りで列挙する記法も可能です。 ``Tuple`` で表される型は値の範囲 (min, max) の指定に使われます。値のリストとして記述するほか、空白区切りで ``min max`` のように記述することもできます。また、以下の表記も可能です。 ``<= max`` : max 以下 ``< max`` : max より小さい ``>= min`` : min 以上 ``> min`` : min より大きい ``min ~ max`` : min 以上 max 以下 .. _getcif-cond-table: .. list-table:: 検索条件のキーワード :widths: 30 20 60 :header-rows: 1 * - Keyword - Type - Description * - band_gap - Tuple[float,float] - Minimum and maximum band gap in eV to consider. * - chemsys - str | List[str] - A chemical system, list of chemical systems (e.g., Li-Fe-O, Si-\*, [Si-O, Li-Fe-P]), or single formula (e.g., Fe2O3, Si\*). * - crystal_system - CrystalSystem - Crystal system of material. * - density - Tuple[float,float] - Minimum and maximum density to consider. * - deprecated - bool - Whether the material is tagged as deprecated. * - e_electronic - Tuple[float,float] - Minimum and maximum electronic dielectric constant to consider. * - e_ionic - Tuple[float,float] - Minimum and maximum ionic dielectric constant to consider. * - e_total - Tuple[float,float] - Minimum and maximum total dielectric constant to consider. * - efermi - Tuple[float,float] - Minimum and maximum fermi energy in eV to consider. * - elastic_anisotropy - Tuple[float,float] - Minimum and maximum value to consider for the elastic anisotropy. * - elements - List[str] - A list of elements. * - energy_above_hull - Tuple[int,int] - Minimum and maximum energy above the hull in eV/atom to consider. * - equilibrium_reaction_energy - Tuple[float,float] - Minimum and maximum equilibrium reaction energy in eV/atom to consider. * - exclude_elements - List[str] - List of elements to exclude. * - formation_energy - Tuple[int,int] - Minimum and maximum formation energy in eV/atom to consider. * - formula - str | List[str] - A formula including anonymized formula or wild cards (e.g., Fe2O3, ABO3, Si\*). A list of chemical formulas can also be passed (e.g., [Fe2O3, ABO3]). * - g_reuss - Tuple[float,float] - Minimum and maximum value in GPa to consider for the Reuss average of the shear modulus. * - g_voigt - Tuple[float,float] - Minimum and maximum value in GPa to consider for the Voigt average of the shear modulus. * - g_vrh - Tuple[float,float] - Minimum and maximum value in GPa to consider for the Voigt-Reuss-Hill average of the shear modulus. * - has_props - List[HasProps] - The calculated properties available for the material. * - has_reconstructed - bool - Whether the entry has any reconstructed surfaces. * - is_gap_direct - bool - Whether the material has a direct band gap. * - is_metal - bool - Whether the material is considered a metal. * - is_stable - bool - Whether the material lies on the convex energy hull. * - k_reuss - Tuple[float,float] - Minimum and maximum value in GPa to consider for the Reuss average of the bulk modulus. * - k_voigt - Tuple[float,float] - Minimum and maximum value in GPa to consider for the Voigt average of the bulk modulus. * - k_vrh - Tuple[float,float] - Minimum and maximum value in GPa to consider for the Voigt-Reuss-Hill average of the bulk modulus. * - magnetic_ordering - Ordering - Magnetic ordering of the material. * - material_ids - List[str] - List of Materials Project IDs to return data for. * - n - Tuple[float,float] - Minimum and maximum refractive index to consider. * - num_elements - Tuple[int,int] - Minimum and maximum number of elements to consider. * - num_sites - Tuple[int,int] - Minimum and maximum number of sites to consider. * - num_magnetic_sites - Tuple[int,int] - Minimum and maximum number of magnetic sites to consider. * - num_unique_magnetic_sites - Tuple[int,int] - Minimum and maximum number of unique magnetic sites to consider. * - piezoelectric_modulus - Tuple[float,float] - Minimum and maximum piezoelectric modulus to consider. * - poisson_ratio - Tuple[float,float] - Minimum and maximum value to consider for Poisson's ratio. * - possible_species - List[str] - List of element symbols appended with oxidation states. (e.g. Cr2+,O2-) * - shape_factor - Tuple[float,float] - Minimum and maximum shape factor values to consider. * - spacegroup_number - int - Space group number of material. * - spacegroup_symbol - str - Space group symbol of the material in international short symbol notation. * - surface_energy_anisotropy - Tuple[float,float] - Minimum and maximum surface energy anisotropy values to consider. * - theoretical - bool - Whether the material is theoretical. * - total_energy - Tuple[int,int] - Minimum and maximum corrected total energy in eV/atom to consider. * - total_magnetization - Tuple[float,float] - Minimum and maximum total magnetization values to consider. * - total_magnetization_normalized_formula_units - Tuple[float,float] - Minimum and maximum total magnetization values normalized by formula units to consider. * - total_magnetization_normalized_vol - Tuple[float,float] - Minimum and maximum total magnetization values normalized by volume to consider. * - uncorrected_energy - Tuple[int,int] - Minimum and maximum uncorrected total energy in eV/atom to consider. * - volume - Tuple[float,float] - Minimum and maximum volume to consider. * - weighted_surface_energy - Tuple[float,float] - Minimum and maximum weighted surface energy in J/:math:`m^2` to consider. * - weighted_work_function - Tuple[float,float] - Minimum and maximum weighted work function in eV to consider. .. .. .. list-table:: Unsupported search criteria for the properties section .. :widths: 30 20 60 .. :header-rows: 1 .. .. * - Keyword .. - Type .. - Description .. * - num_chunks .. - int .. - Maximum number of chunks of data to yield. None will yield all possible. .. * - chunk_size .. - int .. - Number of data entries per chunk. .. * - all_fields .. - bool .. - Whether to return all fields in the document. Defaults to True. .. * - fields .. - List[str] .. - List of fields in SearchDoc to return data for. Default is material_id if all_fields is False. .. 出力項目 (fields) ---------------------------------------------------------------- fields に指定できる項目を以下に列挙します。 .. code:: text band_gap bandstructure builder_meta bulk_modulus cbm chemsys composition composition_reduced database_IDs decomposes_to density density_atomic deprecated deprecation_reasons dos dos_energy_down dos_energy_up e_electronic e_ij_max e_ionic e_total efermi elements energy_above_hull energy_per_atom equilibrium_reaction_energy_per_atom es_source_calc_id formation_energy_per_atom formula_anonymous formula_pretty grain_boundaries has_props has_reconstructed homogeneous_poisson is_gap_direct is_magnetic is_metal is_stable last_updated material_id n nelements nsites num_magnetic_sites num_unique_magnetic_sites ordering origins possible_species property_name shape_factor shear_modulus structure surface_anisotropy symmetry task_ids theoretical total_magnetization total_magnetization_normalized_formula_units total_magnetization_normalized_vol types_of_magnetic_species uncorrected_energy_per_atom universal_anisotropy vbm volume warnings weighted_surface_energy weighted_surface_energy_EV_PER_ANG2 weighted_work_function xas