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crystal#

Added in version 0.7.

Classes#

Plotting#

Identification routines#

niggli([a, b, c, alpha, beta, gamma, ...])

Computes Niggli matrix form.

lepage([a, b, c, alpha, beta, gamma, ...])

Le Page algorithm [R4e87275be05c-1].

Properties#

dipole_dipole_energy(magnetic_centres[, ...])

Computes magnetic dipole-dipole energy.

dipole_dipole_interaction(magnetic_centres1, ...)

Computes magnetic dipole-dipole interaction.

Bravais lattices#

Examples#

lattice_example([lattice_name])

Return an example of the lattice.

Constructors#

CUB(a[, return_cell])

Construct cubic primitive lattice.

FCC(a[, return_cell])

Construct face-centred cubic primitive lattice.

BCC(a[, return_cell])

Construct body-centred cubic primitive lattice.

TET(a, c[, return_cell])

Construct tetragonal primitive lattice.

BCT(a, c[, return_cell])

Construct body-centred tetragonal primitive lattice.

ORC(a, b, c[, return_cell])

Construct orthorhombic primitive lattice.

ORCF(a, b, c[, return_cell])

Construct face-centred orthorhombic primitive lattice.

ORCI(a, b, c[, return_cell])

Construct body-centred orthorhombic primitive lattice.

ORCC(a, b, c[, return_cell])

Construct base-centred orthorhombic primitive lattice.

HEX(a, c[, return_cell])

Construct hexagonal primitive lattice.

RHL(a, alpha[, return_cell])

Construct rhombohedral primitive lattice.

MCL(a, b, c, alpha[, return_cell])

Construct monoclinic primitive lattice.

MCLC(a, b, c, alpha[, return_cell])

Construct base-centred monoclinic primitive lattice.

TRI(a, b, c, alpha, beta, gamma[, ...])

Construct triclinic primitive lattice.

High-symmetry k points#

CUB_hs_points()

Get high-symmetry points for the CUB lattice.

FCC_hs_points()

Get high-symmetry points for the FCC lattice.

BCC_hs_points()

Get high-symmetry points for the CUB lattice.

TET_hs_points()

Get high-symmetry points for the TET lattice.

BCT_hs_points(variation, conv_a, conv_c)

Get high-symmetry points for the BCT lattice.

ORC_hs_points()

Get high-symmetry points for the ORC lattice.

ORCF_hs_points(variation, conv_a, conv_b, conv_c)

Get high-symmetry points for the ORCF lattice.

ORCI_hs_points(conv_a, conv_b, conv_c)

Get high-symmetry points for the ORCI lattice.

ORCC_hs_points(conv_a, conv_b)

Get high-symmetry points for the ORCC lattice.

HEX_hs_points()

Get high-symmetry points for the HEX lattice.

RHL_hs_points(variation, conv_alpha)

Get high-symmetry points for the RHL lattice.

MCL_hs_points(conv_b, conv_c, conv_alpha)

Get high-symmetry points for the MCL lattice.

MCLC_hs_points(variation, conv_a, conv_b, ...)

Get high-symmetry points for the MCLC lattice.

TRI_hs_points(variation)

Get high-symmetry points for the TRI lattice.

Cell`s standardization#

standardize_cell(cell, correct_lattice_type)

Analyse arbitrary cell and redefine it if required to ensure the unique choice of lattice vectors.

CUB_standardize_cell(cell[, rtol, atol])

Analyse arbitrary cell and redefine vectors if required to satisfy the CUB lattice conditions.

FCC_standardize_cell(cell[, rtol, atol])

Analyse arbitrary cell and redefine vectors if required to satisfy the FCC lattice conditions.

BCC_standardize_cell(cell[, rtol, atol])

Analyse arbitrary cell and redefine vectors if required to satisfy the BCC lattice conditions.

TET_standardize_cell(cell[, rtol, atol])

Analyse arbitrary cell and redefine vectors if required to satisfy the TET lattice conditions.

BCT_standardize_cell(cell[, rtol, atol])

Analyse arbitrary cell and redefine vectors if required to satisfy the BCT lattice conditions.

ORC_standardize_cell(cell[, rtol, atol])

Analyse arbitrary cell and redefine vectors if required to satisfy the ORC lattice conditions.

ORCF_standardize_cell(cell[, rtol, atol])

Analyse arbitrary cell and redefine vectors if required to satisfy the ORCF lattice conditions.

ORCI_standardize_cell(cell[, rtol, atol])

Analyse arbitrary cell and redefine vectors if required to satisfy the ORCI lattice conditions.

ORCC_standardize_cell(cell[, rtol, atol])

Analyse arbitrary cell and redefine vectors if required to satisfy the ORCC lattice conditions.

HEX_standardize_cell(cell[, rtol, atol])

Analyse arbitrary cell and redefine vectors if required to satisfy the HEX lattice conditions.

RHL_standardize_cell(cell[, rtol, atol])

Analyse arbitrary cell and redefine vectors if required to satisfy the RHL lattice conditions.

MCL_standardize_cell(cell[, rtol, atol])

Analyse arbitrary cell and redefine vectors if required to satisfy the MCL lattice conditions.

MCLC_standardize_cell(cell[, rtol, atol])

Analyse arbitrary cell and redefine vectors if required to satisfy the MCLC lattice conditions.

TRI_standardize_cell(cell[, rtol, atol])

Analyse arbitrary cell and redefine vectors if required to satisfy the TRI lattice conditions.

Lattice variations#

BCT_variation(conv_a, conv_c)

Two variations of the BCT lattice.

ORCF_variation(conv_a, conv_b, conv_c, eps)

Three variations of the ORCF lattice.

RHL_variation(conv_alpha, eps)

Two variations of the RHL lattice.

MCLC_variation(conv_a, conv_b, conv_c, ...)

Five variation of the MCLC lattice.

TRI_variation(k_alpha, k_beta, k_gamma, eps)

Four variations of the TRI lattice.

Constants#

ABS_TOL

Convert a string or number to a floating point number, if possible.

REL_TOL

Convert a string or number to a floating point number, if possible.

MIN_LENGTH

Convert a string or number to a floating point number, if possible.

MAX_LENGTH

Convert a string or number to a floating point number, if possible.

ABS_TOL_ANGLE

Convert a string or number to a floating point number, if possible.

REL_TOL_ANGLE

Convert a string or number to a floating point number, if possible.

MIN_ANGLE

Convert a string or number to a floating point number, if possible.

ATOM_TYPES

Built-in immutable sequence.

PEARSON_SYMBOLS

BRAVAIS_LATTICE_NAMES

BRAVAIS_LATTICE_VARIATIONS

Built-in mutable sequence.

TRANSFORM_TO_CONVENTIONAL

DEFAULT_K_PATHS

HS_PLOT_NAMES