Structure

class pysktb.Structure(lattice, atoms, periodicity=None, name=None, bond_cut=None, numba=True)

Object to represent structure of system

Methods:

get_bond_mat()	return bond matrix
get_dir_cos(image_i, atoms_i, atom_j)	return directional cos of distance vector
get_dir_cos_all()	return directional cos of distance vector
get_dist_matrix()	return distance matrix
get_dist_matrix_vec()	return distance matrix vector
get_elements()	return list of elements eg) ['Si', 'O']
get_lattice()	return lattice object
get_pos()	return position of atoms
get_supercell(sc[, vac])	Input- sc:super cell lattice 3x3 vaccume: 1x3 returns: pymatgen structure
read_poscar([file_name, kwargs])	read POSCAR file and return Structure object (NOT SUPPORTED YET)

get_bond_mat()

return bond matrix

get_dir_cos(image_i, atoms_i, atom_j)

return directional cos of distance vector

get_dir_cos_all()

return directional cos of distance vector

get_dist_matrix()

return distance matrix

get_dist_matrix_vec()

return distance matrix vector

get_elements()

return list of elements eg) [‘Si’, ‘O’]

get_lattice()

return lattice object

get_pos()

return position of atoms

get_supercell(sc, vac=[0, 0, 0])

Input- sc:super cell lattice 3x3 vaccume: 1x3 returns: pymatgen structure

usefull for making use of pymatgen’s codes for making finite complex slabs and defects

static read_poscar(file_name='./POSCAR', kwargs={})

read POSCAR file and return Structure object (NOT SUPPORTED YET)