![]() ![]() The returned cell has the vectors va, vb and vc along the rows. \(ab_normal\), in which case default \(a_direction\) is (0,0,1). The returned cell is orientated such that a and bĪre normal to \(ab_normal\) and a is parallel to the projection ofĭefault \(a_direction\) is (1,0,0), unless this is parallel to cellpar_to_cell ( cellpar, ab_normal = (0, 0, 1), a_direction = None ) ¶ Īngles are in degrees unless radian=True is used. cell_to_cellpar ( cell, radians = False ) ¶ If there are less than 3 lattice vectors, return 0. Return new cell, zeroing cell vectors where not periodic. Is the input cell and rcell is the lower triangular (output) cell. Rcell: the standardized cell object Q: ndarray For a left-handed cell the diagonal entries The cellĪ lower-triangular cell with positive diagonal entries is a canonical Rotate axes such that unit cell is lower triangular. Vectors that are zero will be replaced by unit vectors as per For the purpose of defining the basis, cell The scaled positions are the positions given in the basis scaled_positions ( positions ) → ndarray ¶Ĭalculate scaled positions from Cartesian positions. reciprocal ( ) → Cell ¶Ĭell.reciprocal() cell.T = np.diag(cell.mask())ĭoes not include factor of 2 pi. property rank : int ¶Įqual to the number of nonzero lattice vectors. Return whether this cell is represented by a diagonal matrix. Normal vectors of each axis as a 3x3 matrix. This is the cross product of those vectors in cyclic order from i. Normal vector of the two vectors with index different from i. Niggli reduce this cell, returning a new cell and mapping. If cell is 3x3, assume three cell vectors. If cell is six numbers, assume three lengths, then three angles. If cell is three numbers, assume three lengths with right angles. ![]() Minkowski-reduce this cell, returning new cell and mapping. mask ( ) ¶īoolean mask of which cell vectors are nonzero. Return the length of each lattice vector as an array. Sign of the determinant of the matrix of cell vectors.ġ for right-handed cells, -1 for left, and 0 for cells thatĭo not span three dimensions. This maps the kpoints back to the original input cell. To build a bandpath for a particular cell, useĪse.() instead of this method. ForĮxample, the orthorhombic lattice enforces a < b < c. Operation which maps it to the AFlow convention. cell.get_bravais_lattice().tocell() mayĭiffer from the original cell by a permutation or other The Bravais lattice object follows the AFlowĬonventions. pbc= to request a 2D bandpath nevertheless. ![]() If cell has three nonzero cell vectors, useĮ.g. Whether cell is periodic in each direction. Tolerance for determining Bravais lattice. special_points: dictĭictionary mapping special points to scaled kpoint coordinates.įor example. density: floatĭensity of kpoints along the path in Å⁻¹. Is added for each special point in the path. String of special point names defining the path, e.g. If special special points are given, interpolate the path This cell and return a suitable Brillouin zone path with If special points are None, determine the Bravais lattice of bandpath ( path : Optional = None, npoints : Optional = None, *, density : Optional = None, special_points : Optional ] ] = None, eps : float = 0.0002, pbc : Union ] = True ) → BandPath ¶ ![]() See ().Ī new Cell object is created if necessary. areas ( ) ¶Īreas spanned by cell vector pairs (1, 2), (2, 0), and (0, 2). area ( i ) ¶Īrea spanned by the two vectors with index different from i. Return an array with the three angles alpha, beta, and gamma. The three cell vectors: cell, cell, and cell. This object resembles a 3x3 array whose -th element is the jthĬartesian coordinate of the ith unit vector.Ĭells of less than three dimensions are represented by placeholder Parallel epipedal unit cell of up to three dimensions. General crystal structures and surfaces. ![]()
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