Name

Unit

Description

Default

reflections

string

Input file for reflections. No scattering if NULL or ”” [string]

”NULL”

material

str

Reflection list for power

”NULL”

packing_factor

1

How dense is the material compared to optimal 0-1

1

Vc

Å\(^{3}\)

Volume of unit cell=nb atoms per cell/density of atoms.

0

delta_d_d

0/1

Global relative delta_d_d/d broadening when the ’w’ column is not available. Use 0 if ideal.

0

DW

1

Global Debye-Waller factor when the ’DW’ column is not available. Use 1 if included in F2

0

nb_atoms

1

Number of sub-unit per unit cell, that is ratio of sigma for chemical formula to sigma per unit cell

1

density

g/cm\(^{3}\)

Density of material. rho=density/weight/1e24*N_A.

0

weight

g/mol

Atomic/molecular weight of material.

0

barns

1

Flag to indicate if —F—ˆ2 from ’reflections’ is in barns or fmˆ2 (barns=1 for laz, barns=0 for lau type files).

1

Strain

ppm

Global relative delta_d_d/d shift when the ’Strain’ column is not available. Use 0 if ideal.

0

interact_fraction

1

How large a part of the scattering events should use this process 0-1 (sum of all processes in material = 1)

-1

format

no quotes

Name of the format, or list of column indexes (see Description).

{0, 0, 0, 0, 0, 0, 0, 0, 0}

mat_format

vector

List order in reflection list file

{0,0,0,0,0}