Crystal module

Added in version 0.7.

Crystal module describes the structure and its properties.

Classes

• Crystal
  • Class
  • Properties
  • Atom methods
  • Positioning
  • Defining the type
  • Energy properties
• Lattice
  • Class
  • Lattice parameters
  • Information properties
  • Plotting
• Atom
  • Class
  • Id attributes
  • Spin
  • Other properties
• K points
  • Class
  • Settings parameter
  • Graph labels
  • Full set of kpoints

Bravais lattice classes

CUB([a, cell, eps_rel])	Cubic (CUB, cP)
FCC([a, cell, eps_rel])	Face-centred cubic (FCC, cF)
BCC([a, cell, eps_rel])	Body-centered cubic (BCC, cI)
TET([a, c, cell, eps_rel])	Tetragonal (TET, tP)
BCT([a, c, cell, eps_rel])	Body-centred tetragonal (BCT, tI)
ORC([a, b, c, cell, eps_rel])	Orthorhombic (ORC, oP)
ORCF([a, b, c, cell, eps_rel])	Face-centred orthorhombic (ORCF, oF)
ORCI([a, b, c, cell, eps_rel])	Body-centred orthorhombic (ORCI, oI)
ORCC([a, b, c, cell, eps_rel])	C-centred orthorhombic (ORCC, oS)
HEX([a, c, cell, eps_rel])	Hexagonal (HEX, hP)
RHL([a, alpha, cell, eps_rel])	Rhombohedral (RHL, hR)
MCL(a, b, c, alpha[, cell, eps_rel])	Monoclinic (MCL, mP)
MCLC(a, b, c, alpha[, cell, eps_rel])	C-centred monoclinic (MCLC, mS)
TRI(a, b, c, alpha, beta, gamma[, reciprocal])	Triclinic (TRI, aP)

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].

Bravais lattice generation

lattice_example([lattice])	Return an example of the lattice.
bravais_lattice_from_param(a, b, c, alpha, ...)	Create Bravais lattice from lattice parameters.
bravais_lattice_from_cell(cell)	Create Bravais lattice from cell matrix.

Properties

dipole_dipole_energy(magnetic_centres[, ...])	Computes magnetic dipole-dipole energy.
dipole_dipole_interaction(magnetic_centres1, ...)	Computes magnetic dipole-dipole interaction.