pyxtal.database.element module

Module for handling atomic elements.

class pyxtal.database.element.Element(input_value)

Bases: object

Class for storing and accessing atomic elements.

Parameters:

input_value – The atomic number, symbol, or name of the element

all_covalent_radii()

all_long_names()

all_metallic_radii()

all_short_names()

all_valence_electrons()

all_valences()

all_vdw_radii()

all_z()

covalent_radius

atomic radius used for distance checking within crystals

elements_list

A list of atomic numbers, symbols, names, and other information, up to atomic number 105

get_all(pos)

Return all [pos] elements in the full element list

Parameters:

pos – the index of the elements to retrieve

Returns:

a list containing only the [pos] elements of self.elements_list

get_sf()

long_name

atomic name

metallic_radius

atomic radius used for distance checking within metallic crystals

number_from_specie()

sf

A list of scatter factors for the elements

short_name

atomic symbol

valence

valence value

valence_electrons

number of valence electrons

vdw_radius

atomic radius used for volume estimation within crystals

z

atomic number