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 IMPORT FILES 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.