crystal

New in version 0.7.

Classes

• Crystal
• Lattice
• Atom
• Kpoints
• Cell*

Plotting

• PlotlyBackend
• MatplotlibBackend

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