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Have overlapping functionality, but strike a different balance betweenįlexibility and ease-of-use. Mainly molecules, bulk crystals and surfaces. magnetic = True, initial_mag = 1.12 )ĪSE contains a number of modules for setting up atomic structures, > from ase.build import graphene_nanoribbon > gnr1 = graphene_nanoribbon ( 3, 4, type = 'armchair', saturated = True, vacuum=3.5) > gnr2 = graphene_nanoribbon ( 2, 6, type = 'zigzag', saturated = True. If true, make an infinite sheet instead of a ribbon (default: False) Magnitude of magnetic moment if magnetic.
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vacuum: None (default) or floatĪmount of vacuum added to non-periodic directions, if present. If true, hydrogen atoms are placed along the edge. N may be half-integer to repeat by half a cell. graphene_nanoribbon ( n, m, type = 'zigzag', saturated = False, C_H = 1.09, C_C = 1.42, vacuum = None, magnetic = False, initial_mag = 1.12, sheet = False, main_element = 'C', saturate_element = 'H' ) ¶Ĭreates a graphene nanoribbon in the x-z plane, with the nanoribbon > from ase.build import nanotube > cnt1 = nanotube ( 6, 0, length = 4 ) > cnt2 = nanotube ( 3, 3, length = 6, bond = 1.4, symbol = 'Si' ) Verbose ( bool, optional) – If True, will display key geometric parameters. Symbol ( str, optional) – Chemical element to construct the nanotube from. Length ( int, optional) – Length (axial repetitions) of the nanotube.īond ( float, optional) – Bond length between neighboring atoms. nanotube ( n, m, length = 1, bond = 1.42, symbol = 'C', verbose = False, vacuum = None ) ¶Ĭreates a single-walled nanotube whose structure is specified using the > from ase.build import bulk > a1 = bulk ( 'Cu', 'fcc', a = 3.6 ) > a2 = bulk ( 'Cu', 'fcc', a = 3.6, orthorhombic = True ) > a3 = bulk ( 'Cu', 'fcc', a = 3.6, cubic = True ) > a1. orthorhombic: boolĬonstruct orthorhombic unit cell instead of primitive cell Internal coordinate for Wurtzite structure. If only a and b is given, b will be interpretedĪngle in degrees for rhombohedral lattice. Orthorhombic, mcl, diamond, zincblende, rocksalt, cesiumchloride, Must be one of sc, fcc, bcc, tetragonal, bct, hcp, rhombohedral, bulk ( name, crystalstructure = None, a = None, b = None, c = None, *, alpha = None, covera = None, u = None, orthorhombic = False, cubic = False, basis = None ) ¶Ĭrystal structure and lattice constant(s) will be guessed if notĬhemical symbol or symbols as in ‘MgO’ or ‘NaCl’. (cid), smiles string, or conformer identification number. You may search based on common name, chemical identification number The pubchem_atoms_search() and pubchem_atoms_conformer_search()įunctions. More complicated molecules may be obtained using the PubChem API integration in
Crystal maker make ph3 plus#
Plus Be2, C7NH5, BDA, biphenyl and C60 (for historical Supplied ( Additional keyword arguments ( kwargs ) can be) –Īn ASE Atoms object corresponding to the specified molecule. Vacuum ( float, optional) – Amount of vacuum to pad the molecule with on all sides. Name ( str) – Name of the molecule to build. This is a helper function to easily create molecules from the g2 and molecule ( name, vacuum = None, ** kwargs ) ¶Ĭreate an atomic structure from a database. The G2-database of common molecules is available: ase.build. Of the simulation, and the smallest periodic structure fulfilling The user can specify the desired Miller index along the three axes The module contains functions forĬreating most common crystal structures with arbitrary orientation.