allomorph.init_struct.gen_mnp

Note: - PBC was not used during structure generation - Abbreviations:

• CU = cube

• TH = tetrahedron

• RD = rhombic dodecahedron

• OT = octahedron

• TO = truncated octahedron (regular)

• CO = cuboctahedron

• DH = decahedron (pentagonal bipyramid)

• IC = icosahedron (regular convex)

• SP = sphere

• To do:

  • Warn if box size is abnormal

  • Implement shapes for hcp

  • Could make use of Octahedron(alloy=True) to generate L1_2 alloys

Attributes

SHAPE_BUILDERS

Functions

_build_cu(diameter, element, latConst)	Build a cubic nanoparticle.
_build_rd(diameter, element, latConst)	Build a rhombic dodecahedral nanoparticle.
_build_th(diameter, element, latConst)	Build a tetrahedral nanoparticle.
_build_ot(diameter, element, latConst)	Build an octahedral nanoparticle.
_build_to(diameter, element, latConst)	Build a truncated octahedral nanoparticle.
_build_co(diameter, element, latConst)	Build a cuboctahedral nanoparticle.
_build_dh(diameter, element, latConst)	Build a decahedral nanoparticle.
_build_ic(diameter, element, latConst)	Build an icosahedral nanoparticle.
_build_sp(diameter, element, latConst)	Build a spherical nanoparticle.
gen_mnp(shape, diameter, element, latConst[, ...])	Generates a monometallic nanoparticle structure based on specified shape.
write_mnp(element, diameter, lat_const, shape[, ...])	Write a monometallic nanoparticle to LAMMPS data and XYZ files.
main([replace, vis, ele_dict])	Generate all monometallic nanoparticles defined in constants.

Module Contents

allomorph.init_struct.gen_mnp._build_cu(diameter, element, latConst)

Build a cubic nanoparticle.

allomorph.init_struct.gen_mnp._build_rd(diameter, element, latConst)

Build a rhombic dodecahedral nanoparticle.

allomorph.init_struct.gen_mnp._build_th(diameter, element, latConst)

Build a tetrahedral nanoparticle.

allomorph.init_struct.gen_mnp._build_ot(diameter, element, latConst)

Build an octahedral nanoparticle.

allomorph.init_struct.gen_mnp._build_to(diameter, element, latConst)

Build a truncated octahedral nanoparticle.

allomorph.init_struct.gen_mnp._build_co(diameter, element, latConst)

Build a cuboctahedral nanoparticle.

allomorph.init_struct.gen_mnp._build_dh(diameter, element, latConst)

Build a decahedral nanoparticle.

allomorph.init_struct.gen_mnp._build_ic(diameter, element, latConst)

Build an icosahedral nanoparticle.

allomorph.init_struct.gen_mnp._build_sp(diameter, element, latConst)

Build a spherical nanoparticle.

allomorph.init_struct.gen_mnp.SHAPE_BUILDERS

allomorph.init_struct.gen_mnp.gen_mnp(shape, diameter, element, latConst, custom_shapes=None)

Generates a monometallic nanoparticle structure based on specified shape.

allomorph.init_struct.gen_mnp.write_mnp(element, diameter, lat_const, shape, replace=False, vis=False, custom_shapes=None)

Write a monometallic nanoparticle to LAMMPS data and XYZ files.

allomorph.init_struct.gen_mnp.main(replace=False, vis=False, ele_dict=None)

Generate all monometallic nanoparticles defined in constants.