7.5. 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

表 7.1 検索条件のキーワード

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/\(m^2\) to consider.
weighted_work_function	Tuple[float,float]	Minimum and maximum weighted work function in eV to consider.

出力項目 (fields)

fields に指定できる項目を以下に列挙します。

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