calypso.data.math_refer_of_group module

ref:

1. https://en.wikipedia.org/wiki/Crystal_system

2. https://en.wikipedia.org/wiki/Pearson_symbol

3. https://msestudent.com/list-of-space-groups/

4. https://yseto.net/en/sg/sg1

5. http://img.chem.ucl.ac.uk/sgp/misc/pointgrp.htm

class calypso.data.math_refer_of_group.BravaisLattice

Bases: MappingManager

class calypso.data.math_refer_of_group.BraviasLattice(value)

Bases: StrEnum

aP = 'aP'

cF = 'cF'

cI = 'cI'

cP = 'cP'

hP = 'hP'

hR = 'hR'

mC = 'mC'

mP = 'mP'

oC = 'oC'

oF = 'oF'

oI = 'oI'

oP = 'oP'

tI = 'tI'

tP = 'tP'

class calypso.data.math_refer_of_group.CrystalFamily

Bases: MappingManager

class calypso.data.math_refer_of_group.CrystalFamilyEnum(value)

Bases: StrEnum

a = 'triclinic'

c = 'cubic'

h = 'hexagonal'

m = 'monoclinic'

o = 'orthorhombic'

t = 'tetragonal'

class calypso.data.math_refer_of_group.CrystalSystem

Bases: MappingManager

class calypso.data.math_refer_of_group.CrystalSystemEnum(value)

Bases: StrEnum

cubic = 'cubic'

hexagonal = 'hexagonal'

monoclinic = 'monoclinic'

orthorhombic = 'orthorhombic'

tetragonal = 'tetragonal'

triclinic = 'triclinic'

trigonal = 'trigonal'

class calypso.data.math_refer_of_group.CrystallographicPointGroupSymbolEnum(value)

Bases: Enum

The 32 crystallographic point groups represented by Hermann-Mauguin symbols

as_dict()

C1 = ('1', 'C1', 1)

C2 = ('2', 'C2', 3)

C2h = ('2/m', 'C2h', 5)

C2v = ('mm2', 'C2v', 7)

C3 = ('3', 'C3', 16)

C3h = ('-6', 'C3h', 22)

C3i = ('-3', 'C3i', 17)

C3v = ('3m', 'C3v', 19)

C4 = ('4', 'C4', 9)

C4h = ('4/m', 'C4h', 11)

C4v = ('4mm', 'C4v', 13)

C6 = ('6', 'C6', 21)

C6h = ('6/m', 'C6h', 23)

C6v = ('6mm', 'C6v', 25)

Ci = ('-1', 'Ci', 2)

Cs = ('m', 'Cs', 4)

D2 = ('222', 'D2', 6)

D2d = ('-42m', 'D2d', 14)

D2h = ('mmm', 'D2h', 8)

D3 = ('32', 'D3', 18)

D3d = ('-3m', 'D3d', 20)

D3h = ('-6m2', 'D3h', 26)

D4 = ('422', 'D4', 12)

D4h = ('4/mmm', 'D4h', 15)

D6 = ('622', 'D6', 24)

D6h = ('6/mmm', 'D6h', 27)

O = ('432', 'O', 30)

Oh = ('m-3m', 'Oh', 32)

S4 = ('-4', 'S4', 10)

T = ('23', 'T', 28)

Td = ('-43m', 'Td', 31)

Th = ('m-3', 'Th', 29)

property is_centrosymmetric

property is_enantiomorphic

property is_polar

class calypso.data.math_refer_of_group.LatticeSystem

Bases: MappingManager

class calypso.data.math_refer_of_group.LatticeSystemEnum(value)

Bases: StrEnum

a = 'triclinic'

c = 'cubic'

h = 'hexagonal'

m = 'monoclinic'

o = 'orthorhombic'

r = 'rhombohedral'

t = 'tetragonal'

class calypso.data.math_refer_of_group.MappingManager(mapping: dict)

Bases: object

property mapping

property show

class calypso.data.math_refer_of_group.PointGroupSymbol(international: str, schoenflies: str, number: int)

Bases: NamedTuple

Extended point group symbol and number

international: str

Alias for field number 0

number: int

Alias for field number 2

schoenflies: str

Alias for field number 1

class calypso.data.math_refer_of_group.Prim2UnitFactor(value)

Bases: IntEnum

Factor for primitive to unit

Examples

>>> Prim2UnitFactor.R
3
>>> Prim2UnitFactor['F']
4

A = 2

C = 2

F = 4

I = 2

P = 1

R = 3

class calypso.data.math_refer_of_group.pointgroup_subgroup_mapping(value)

Bases: Enum

classmethod keys()

property cry_sub_group

property mol_sub_group

calypso.data.math_refer_of_group.dumps_json(data, indent=2, depth=2)

calypso.data.math_refer_of_group.find_pointgroup_from_layergroup(number: int) → PointGroupSymbol

Find the point group corresponding to a layer group number.

Parameters:

number (int) – Layer group number (1-230).

Return type:

PointGroupExtSymbol

Raises:

ValueError – If the space group number is out of range [1, 230].

calypso.data.math_refer_of_group.find_pointgroup_from_spacegroup(number: int) → PointGroupSymbol

Find the point group corresponding to a space group number.

Parameters:

number (int) – Space group number (1-230).

Return type:

PointGroupExtSymbol

Raises:

ValueError – If the space group number is out of range [1, 230].

calypso.data.math_refer_of_group.get_bravais_lattice_pearson_symbol(number)

calypso.data.math_refer_of_group.get_crystal_family(number)

calypso.data.math_refer_of_group.get_crystal_system(number)

calypso.data.math_refer_of_group.get_lattice_system(number)

calypso.data.math_refer_of_group.get_point_group_2d(number)

calypso.data.math_refer_of_group.get_point_group_3d(number)

https://yseto.net/en/sg/sg1 http://img.chem.ucl.ac.uk/sgp/misc/pointgrp.htm

polar(10): 1, 2, m, mm2, 3, 3m, 4, 4mm, 6, 6mm centrosymmetry(11): -1, 2/m, mmm, 4/m, 4/mmm, -3, -3m, 6/m, 6/mmm, m-3, m-3m enantiomorphic: 1, 2, 222, 4, 422, 3, 32, 6, 622, 23, 432

Parameters:

number – space group number

Returns:

point group symbol in HM, in Schoenflies, and number