Structure

The structure module contains a function for calculating structure factors.

factor(u, v, w, atms, occupancy, U11, U22, U33, U23, U13, U12, a, b, c, alpha, beta, gamma, symops, dmin=0.3, source='neutron')

Structure factor \(F(h,k,l)\).

Parameters:

u, v, w1d array

Fractional coordinates for each atom site.

atms1d array, str

Ion or isotope for each atom site.

occupancy1d array

Site occupancies for each atom site.

U11, U22, U33, U23, U13, U121d array

Atomic displacement parameters in crystal axis system.

a, b, c, alpha, beta, gammafloat

Lattice constants \(a\), \(b\), \(c\), \(\alpha\), \(\beta\), and \(\gamma\). Angles are in radians.

symops1d array, str

Space group symmetry operations.

dminfloat, optional

Minimum d-spacing. Default 0.3

sourcestr, optional

Radiation source 'neutron', 'x-ray', or 'electron'. Default 'neutron'.

Returns:

h, k, l1d array, int

Miller indices.

d1d array

d-spacing distance between planes of atoms.

F1d array, complex

Structure factor.

mult1d array, int

Multiplicity.