Fields

Every field of every recipe schema, with its type, unit and whether it is required. These tables are generated from the schemas.

• The rules every recipe follows (parameter shapes, bounds, numbers, names, units) are on Recipe format.

• Which features each schema offers is on the Engines overview.

• Why the structural rules are as strict as they are is on Validation.

How to read the tables:

• Field is the dotted path from the top of the recipe. <phase> and <label> stand for your phase names and atom labels.

• Owner is core for a core block, the same in every engine, and engine for the engine’s own fields.

• Unit is fixed per field. A recipe never states it.

• Notes says what an optional field means when it is left out.

Core fields (every schema)

The recipe frame, the data, the fit window, the Chebyshev background and the phase block (space_group, unit_cell, atoms).

Core schema version 0.1.0 (accepted: ==0.1.0). Where an engine places the Chebyshev background, and whether fit_range and background may be left out, is stated in that engine’s table.

Field	Type	Unit	Required	Notes
schema_name	string		yes	Engine and workflow, e.g. “gsasii.rietveld”
core_schema_version	string		yes	Core schema version the recipe is written against
engine_schema_version	string		yes	Engine schema version the recipe is written against
metadata	block		no	Free-form, JSON-serializable; echoed into results; optional
payload.xrd_data	block		yes	Measured pattern: 2theta, intensity, weights.
payload.xrd_data.tth	list of number	degree 2theta	yes	Two-theta values
payload.xrd_data.Itth	list of number	arbitrary	yes	Intensity values
payload.xrd_data.Itth_weights	list of number	1/intensity^2	yes	Intensity weights (1/sigma^2)
payload.xrd_data.filename	string		no	Original filename for reference; optional
payload.fit_range	[min, max] (either end null)	degree 2theta	no	[min, max]; either end may be null (open)
payload.background.chebyshev	block		yes	Chebyshev polynomial background: num_coefficients, coefficients, refine_flag.
payload.background.chebyshev.num_coefficients	integer		yes	Number of Chebyshev coefficients
payload.background.chebyshev.coefficients	list of number		yes	Coefficient values
payload.background.chebyshev.refine_flag	boolean		yes	Whether to refine background
payload.phases.<phase>	block		yes
payload.phases.<phase>.space_group	string		yes	gemmi’s canonical extended Hermann-Mauguin name, e.g. ‘P m -3 m’, ‘C 1 2/m 1’, ‘R -3 m:H’, ‘F d -3 m:2’
payload.phases.<phase>.unit_cell	block		yes
payload.phases.<phase>.unit_cell.a	parameter ([value, flag]; [value, flag, min, max] in engines with bounds)	angstrom	yes
payload.phases.<phase>.unit_cell.b	parameter ([value, flag]; [value, flag, min, max] in engines with bounds)	angstrom	yes
payload.phases.<phase>.unit_cell.c	parameter ([value, flag]; [value, flag, min, max] in engines with bounds)	angstrom	yes
payload.phases.<phase>.unit_cell.alpha	parameter ([value, flag]; [value, flag, min, max] in engines with bounds)	degree	yes
payload.phases.<phase>.unit_cell.beta	parameter ([value, flag]; [value, flag, min, max] in engines with bounds)	degree	yes
payload.phases.<phase>.unit_cell.gamma	parameter ([value, flag]; [value, flag, min, max] in engines with bounds)	degree	yes
payload.phases.<phase>.atoms	object keyed by name		yes	Atoms keyed by unique label: a letter, then ASCII letters, digits or ‘_’
payload.phases.<phase>.atoms.<label>	block		yes
payload.phases.<phase>.atoms.<label>.element	string		yes	Bare element symbol, exactly as in the periodic table (e.g. ‘Fe’)
payload.phases.<phase>.atoms.<label>.x	parameter ([value, flag]; [value, flag, min, max] in engines with bounds)		yes	Fractional x coordinate
payload.phases.<phase>.atoms.<label>.y	parameter ([value, flag]; [value, flag, min, max] in engines with bounds)		yes	Fractional y coordinate
payload.phases.<phase>.atoms.<label>.z	parameter ([value, flag]; [value, flag, min, max] in engines with bounds)		yes	Fractional z coordinate
payload.phases.<phase>.atoms.<label>.occupancy	parameter ([value, flag]; [value, flag, min, max] in engines with bounds)		yes	Site occupancy, 0 to 1 inclusive
payload.phases.<phase>.atoms.<label>.Multiplicity	integer		no	Site multiplicity; optional, cross-checked when stated
payload.phases.<phase>.atoms.<label>.ADP	"Uiso" | "Uaniso"		yes	Displacement-parameter type
payload.phases.<phase>.atoms.<label>.Uiso	parameter ([value, flag]; [value, flag, min, max] in engines with bounds)	angstrom^2	no	Isotropic ADP; required when ADP is ‘Uiso’, else left out
payload.phases.<phase>.atoms.<label>.Uaniso	block		no	All six of U11, U22, U33, U12, U13, U23; required when ADP is ‘Uaniso’, else left out
payload.phases.<phase>.atoms.<label>.Uaniso.U11	parameter ([value, flag]; [value, flag, min, max] in engines with bounds)	angstrom^2	yes
payload.phases.<phase>.atoms.<label>.Uaniso.U22	parameter ([value, flag]; [value, flag, min, max] in engines with bounds)	angstrom^2	yes
payload.phases.<phase>.atoms.<label>.Uaniso.U33	parameter ([value, flag]; [value, flag, min, max] in engines with bounds)	angstrom^2	yes
payload.phases.<phase>.atoms.<label>.Uaniso.U12	parameter ([value, flag]; [value, flag, min, max] in engines with bounds)	angstrom^2	yes
payload.phases.<phase>.atoms.<label>.Uaniso.U13	parameter ([value, flag]; [value, flag, min, max] in engines with bounds)	angstrom^2	yes
payload.phases.<phase>.atoms.<label>.Uaniso.U23	parameter ([value, flag]; [value, flag, min, max] in engines with bounds)	angstrom^2	yes

gsasii.rietveld

gsasii.rietveld: engine schema 0.1.0 (accepted: ==0.1.0), requires core ==0.1.0. Parameter shape: [value, flag]. Rows marked core are the core blocks of the core table above, placed where this engine puts them.

Field	Owner	Type	Unit	Required	Notes
payload.xrd_data	core	xrd_data (core block)		yes	Measured pattern: 2theta, intensity, weights.
payload.instrument	engine	block		yes	The instrument, single source: the gateway builds GSAS-II’s instrument parameters from it.
payload.instrument.description	engine	string		no	Free text, e.g. the beamline
payload.instrument.radiation	engine	block		yes	Radiation: GSAS-II type PXC (powder X-ray, constant wavelength) only; one wavelength.
payload.instrument.radiation.type	engine	"PXC"		yes	GSAS-II instrument type; ‘PXC’ only (Kα doublets, TOF and neutron are not supported)
payload.instrument.radiation.wavelength	engine	[value, flag]	angstrom	yes	Wavelength (GSAS-II ‘Lam’), > 0
payload.instrument.geometry	engine	block		yes	Detector geometry: GSAS-II Bank and Azimuth (plain values).
payload.instrument.geometry.bank	engine	integer		yes	GSAS-II ‘Bank’
payload.instrument.geometry.azimuth	engine	number	degree	yes	GSAS-II ‘Azimuth’
payload.instrument.corrections	engine	block		yes	Instrument corrections: zero shift, polarization, axial divergence (GSAS-II ‘SH/L’).
payload.instrument.corrections.zero_shift	engine	[value, flag]	degree 2theta	yes	GSAS-II ‘Zero’
payload.instrument.corrections.polarization	engine	[value, flag]	dimensionless	yes	GSAS-II ‘Polariz.’
payload.instrument.corrections.axial_divergence	engine	[value, flag]	dimensionless	yes	GSAS-II ‘SH/L’ (asymmetry); at least 0.002 (GSAS-II’s own floor)
payload.instrument.broadening	engine	block		yes	Instrument profile (Caglioti U, V, W; Lorentzian X, Y, Z).
payload.instrument.broadening.U	engine	[value, flag]	centidegree^2 2theta	yes
payload.instrument.broadening.V	engine	[value, flag]	centidegree^2 2theta	yes
payload.instrument.broadening.W	engine	[value, flag]	centidegree^2 2theta	yes
payload.instrument.broadening.X	engine	[value, flag]	centidegree 2theta	yes
payload.instrument.broadening.Y	engine	[value, flag]	centidegree 2theta	yes
payload.instrument.broadening.Z	engine	[value, flag]	centidegree 2theta	yes
payload.fit_range	core	fit_range (core block)	degree 2theta	no	Left out: the data’s full 2theta range
payload.background	engine	block		no	Background: a Chebyshev polynomial (GSAS-II chebyschev-1) and optional single peaks.
payload.background.chebyshev	core	Chebyshev background (core block)		no	Left out: one fixed Chebyshev term 0.0 (no background), with the warning gsasii_background_default_applied
payload.background.single_peaks	engine	block		no	Left out: no background peaks
payload.background.single_peaks.positions	engine	list of [value, flag]	degree 2theta	yes
payload.background.single_peaks.intensities	engine	list of [value, flag]	arbitrary	yes
payload.background.single_peaks.pv_gaussian_sigma_sq	engine	list of [value, flag]	centidegree^2 2theta	yes
payload.background.single_peaks.pv_lorentzian_gamma	engine	list of [value, flag]	centidegree 2theta	yes
payload.phases	engine	object keyed by name		yes
payload.phases.<phase>	engine	block		yes	A gsasii phase: core’s space group, cell and atoms, plus scale and peak_broadening.
payload.phases.<phase>.space_group	core	canonical space-group name (core)		yes	see the core fields
payload.phases.<phase>.unit_cell	core	unit cell (core block)		yes	see the core fields
payload.phases.<phase>.atoms	core	atoms (core block)		yes	see the core fields
payload.phases.<phase>.scale	engine	[value, flag]	arbitrary	yes	Phase scale factor, >= 0 (0 allowed for reusable recipes)
payload.phases.<phase>.peak_broadening	engine	block		no	Left out (in whole or part): 10 um, 0 microstrain, isotropic, fixed, with a warning
payload.phases.<phase>.peak_broadening.size_broadening	engine	block		no	Crystallite-size broadening; isotropic only in gsasii 0.1.0.
payload.phases.<phase>.peak_broadening.size_broadening.model	engine	"isotropic"		yes	‘isotropic’ (uniaxial and ellipsoidal are not supported)
payload.phases.<phase>.peak_broadening.size_broadening.isotropic_size	engine	[value, flag]	micrometre	yes	> 0
payload.phases.<phase>.peak_broadening.size_broadening.LG_eta	engine	[value, flag]	dimensionless	yes	Lorentzian fraction of the size profile (1 = Lorentzian)
payload.phases.<phase>.peak_broadening.strain_broadening	engine	block		no	Microstrain broadening; isotropic only in gsasii 0.1.0.
payload.phases.<phase>.peak_broadening.strain_broadening.model	engine	"isotropic"		yes	‘isotropic’ (uniaxial and generalized are not supported)
payload.phases.<phase>.peak_broadening.strain_broadening.isotropic_strain	engine	[value, flag]	microstrain	yes	Microstrain, Δd/d × 10^6
payload.phases.<phase>.peak_broadening.strain_broadening.LG_eta	engine	[value, flag]	dimensionless	yes	Lorentzian fraction of the strain profile (1 = Lorentzian)
payload.phases.<phase>.scattering_types	engine	object keyed by name		no	Ionic X-ray scattering types by atom label, CIF spelling (‘La3+’, ‘O2-‘); an atom left out scatters as the neutral element; only ions GSAS-II 5.7.9 has a form factor for
payload.phases.<phase>.scattering_types.<name>	engine	string		yes
payload.phases.<phase>.preferred_orientation	engine	block		no	March-Dollase preferred orientation (GSAS-II ‘MD’: one axis, coefficient r > 0); left out: none
payload.phases.<phase>.preferred_orientation.model	engine	"march_dollase"		yes	The only model in 0.1.0
payload.phases.<phase>.preferred_orientation.hkl	engine	list of 3		yes	Texture axis as Miller indices, not all zero
payload.phases.<phase>.preferred_orientation.ratio	engine	[value, flag]		yes	March coefficient r: 1 = random, < 1 platy, > 1 needle; > 0
payload.refinement_controls	engine	block		yes	Refinement controls; refinement_cycles == 1 is a simulation (nothing refined).
payload.refinement_controls.refinement_cycles	engine	integer		no	GSAS-II least-squares cycles; default 5

gsasii.spf

gsasii.spf: engine schema 0.1.0 (accepted: ==0.1.0), requires core ==0.1.0. Parameter shape: [value, flag]. Rows marked core are the core blocks of the core table above, placed where this engine puts them.

Field	Owner	Type	Unit	Required	Notes
payload.xrd_data	core	xrd_data (core block)		yes	Measured pattern: 2theta, intensity, weights.
payload.instrument	engine	block		yes	The instrument, single source: the gateway builds GSAS-II’s instrument parameters from it.
payload.instrument.description	engine	string		no	Free text, e.g. the beamline
payload.instrument.radiation	engine	block		yes	Radiation: GSAS-II type PXC (powder X-ray, constant wavelength) only; one wavelength.
payload.instrument.radiation.type	engine	"PXC"		yes	GSAS-II instrument type; ‘PXC’ only (Kα doublets, TOF and neutron are not supported)
payload.instrument.radiation.wavelength	engine	[value, flag]	angstrom	yes	Wavelength (GSAS-II ‘Lam’), > 0
payload.instrument.geometry	engine	block		yes	Detector geometry: GSAS-II Bank and Azimuth (plain values).
payload.instrument.geometry.bank	engine	integer		yes	GSAS-II ‘Bank’
payload.instrument.geometry.azimuth	engine	number	degree	yes	GSAS-II ‘Azimuth’
payload.instrument.corrections	engine	block		yes	Instrument corrections: zero shift, polarization, axial divergence (GSAS-II ‘SH/L’).
payload.instrument.corrections.zero_shift	engine	[value, flag]	degree 2theta	yes	GSAS-II ‘Zero’
payload.instrument.corrections.polarization	engine	[value, flag]	dimensionless	yes	GSAS-II ‘Polariz.’
payload.instrument.corrections.axial_divergence	engine	[value, flag]	dimensionless	yes	GSAS-II ‘SH/L’ (asymmetry); at least 0.002 (GSAS-II’s own floor)
payload.instrument.broadening	engine	block		yes	Instrument profile (Caglioti U, V, W; Lorentzian X, Y, Z).
payload.instrument.broadening.U	engine	[value, flag]	centidegree^2 2theta	yes
payload.instrument.broadening.V	engine	[value, flag]	centidegree^2 2theta	yes
payload.instrument.broadening.W	engine	[value, flag]	centidegree^2 2theta	yes
payload.instrument.broadening.X	engine	[value, flag]	centidegree 2theta	yes
payload.instrument.broadening.Y	engine	[value, flag]	centidegree 2theta	yes
payload.instrument.broadening.Z	engine	[value, flag]	centidegree 2theta	yes
payload.fit_range	core	fit_range (core block)	degree 2theta	no	Left out: the data’s full 2theta range
payload.background	engine	block		no	Background: a Chebyshev polynomial (GSAS-II chebyschev-1) and optional single peaks.
payload.background.chebyshev	core	Chebyshev background (core block)		no	Left out: one fixed Chebyshev term 0.0 (no background), with the warning gsasii_background_default_applied
payload.background.single_peaks	engine	block		no	Left out: no background peaks
payload.background.single_peaks.positions	engine	list of [value, flag]	degree 2theta	yes
payload.background.single_peaks.intensities	engine	list of [value, flag]	arbitrary	yes
payload.background.single_peaks.pv_gaussian_sigma_sq	engine	list of [value, flag]	centidegree^2 2theta	yes
payload.background.single_peaks.pv_lorentzian_gamma	engine	list of [value, flag]	centidegree 2theta	yes
payload.single_peaks	engine	block		yes	Peak List peaks for single peak fitting: all four lists, the same length.
payload.single_peaks.positions	engine	list of [value, flag]	degree 2theta	yes
payload.single_peaks.intensities	engine	list of [value, flag]	arbitrary	yes
payload.single_peaks.pv_gaussian_sigma_sq	engine	list of [value, flag]	centidegree^2 2theta	yes
payload.single_peaks.pv_lorentzian_gamma	engine	list of [value, flag]	centidegree 2theta	yes
payload.refinement_controls	engine	block		yes	Single-peak-fitting controls.
payload.refinement_controls.refinement_cycles	engine	integer		no	GSAS-II peak-fit cycles; default 5
payload.refinement_controls.single_peak_fitting_mode	engine	block		yes
payload.refinement_controls.single_peak_fitting_mode.use_instrument_profile	engine	boolean		yes	True: peak widths from the instrument profile U..Z (GSAS-II ‘useIP’; the peaks’ own sigma^2/gamma are not used and may not be refined); False: each peak’s own widths, which may be refined (‘hold’; U..Z have no effect and may not be refined)

topas.rietveld

topas.rietveld: engine schema 0.1.0 (accepted: ==0.1.0), requires core ==0.1.0; TOPAS versions a recipe may state: ==6. Parameter shape: [value, flag, min, max]. Rows marked core are the core blocks of the core table above, placed where this engine puts them.

Field	Owner	Type	Unit	Required	Notes
engine_version	engine	string		yes	TOPAS major version the recipe is written for, e.g. ‘6’
payload.xrd_data	core	xrd_data (core block)		yes	Measured pattern: 2theta, intensity, weights.
payload.fit_range	core	fit_range (core block)	degree 2theta	no	Left out: the data’s full 2theta range
payload.instrument	engine	block		yes	The instrument: emission line, radii, corrections, peak type.
payload.instrument.description	engine	string		no	Free text, e.g. the beamline
payload.instrument.radiation	engine	block		yes	One emission line (TOPAS lam): la, lo, lh and optionally lg with lh.
payload.instrument.radiation.ymin_on_ymax	engine	number		yes	TOPAS ‘ymin_on_ymax’: x-axis extent of the emission line
payload.instrument.radiation.la	engine	[value, flag, min, max]	dimensionless	yes	TOPAS ‘la’: area of the line, > 0
payload.instrument.radiation.lo	engine	[value, flag, min, max]	angstrom	yes	TOPAS ‘lo’: wavelength, > 0
payload.instrument.radiation.lh	engine	[value, flag, min, max]	milliangstrom	yes	TOPAS ‘lh’: Lorentzian half-width of the line, > 0 (synchrotron: very narrow, e.g. 0.0001)
payload.instrument.radiation.lg	engine	[value, flag, min, max]	milliangstrom	no	TOPAS ‘lg’: Gaussian half-width, > 0; only together with lh (lg alone crashes TOPAS 6)
payload.instrument.geometry	engine	block		no	Required with an axial model, else left out
payload.instrument.geometry.Rp	engine	number	millimetre	no	Primary radius; required with Full_Axial_Model only
payload.instrument.geometry.Rs	engine	number	millimetre	no	Secondary radius; required with either axial model
payload.instrument.corrections	engine	block		no	Left out: no corrections
payload.instrument.corrections.Zero_Error	engine	block		no	TOPAS ZE / Zero_Error: th2_offset.
payload.instrument.corrections.Zero_Error.th2_offset	engine	[value, flag, min, max]	degree 2theta	yes	Zero error
payload.instrument.corrections.LP_Factor	engine	block		no	TOPAS LP_Factor: Lorentz-polarization with a monochromator angle.
payload.instrument.corrections.LP_Factor.monochromator_angle	engine	[value, flag, min, max]	degree	yes	Monochromator 2theta: 90 synchrotron/neutron, 0 no monochromator
payload.instrument.corrections.LP_Factor_Synchrotron	engine	block		no	TOPAS LP_Factor_Synchrotron (Madsen): in-plane polarization and monochromator angle.
payload.instrument.corrections.LP_Factor_Synchrotron.pp	engine	[value, flag, min, max]	dimensionless	yes	Polarization in the plane: 0 ideal synchrotron … 1 laboratory tube
payload.instrument.corrections.LP_Factor_Synchrotron.mono	engine	[value, flag, min, max]	degree	yes	Monochromator 2theta
payload.instrument.corrections.Simple_Axial_Model	engine	block		no	TOPAS Simple_Axial_Model: one axial length; reads Rs.
payload.instrument.corrections.Simple_Axial_Model.axial_length_mm	engine	[value, flag, min, max]	millimetre	yes	Axial divergence length
payload.instrument.corrections.Full_Axial_Model	engine	block		no	TOPAS Full_Axial_Model (axial_conv); reads Rp and Rs. Soller angles left out: no Soller slit.
payload.instrument.corrections.Full_Axial_Model.filament_length	engine	[value, flag, min, max]	millimetre	yes
payload.instrument.corrections.Full_Axial_Model.sample_length	engine	[value, flag, min, max]	millimetre	yes
payload.instrument.corrections.Full_Axial_Model.receiving_slit_length	engine	[value, flag, min, max]	millimetre	yes
payload.instrument.corrections.Full_Axial_Model.primary_soller_angle	engine	[value, flag, min, max]	degree	no
payload.instrument.corrections.Full_Axial_Model.secondary_soller_angle	engine	[value, flag, min, max]	degree	no
payload.instrument.corrections.Full_Axial_Model.axial_n_beta	engine	integer		yes	TOPAS ‘axial_n_beta’: rays per point source
payload.instrument.corrections.capillary	engine	block		no	TOPAS capillary absorption (TOPAS 6 keywords; the focusing-beam keywords are TOPAS 7 only).
payload.instrument.corrections.capillary.diameter_mm	engine	[value, flag, min, max]	millimetre	yes	TOPAS ‘capillary_diameter_mm’
payload.instrument.corrections.capillary.u_cm_inv	engine	[value, flag, min, max]	1/cm	yes	TOPAS ‘capillary_u_cm_inv’: linear absorption coefficient
payload.instrument.corrections.capillary.beam	engine	"parallel" | "divergent"		yes	TOPAS ‘capillary_parallel_beam’ or ‘capillary_divergent_beam’ (the capillary is assumed fully illuminated)
payload.instrument.broadening	engine	block		yes	Instrument peak type (TOPAS.INC macro) and its parameters.
payload.instrument.broadening.peak_type	engine	"TCHZ_Peak_Type" | "PV_Peak_Type" | "PVII_Peak_Type"		yes
payload.instrument.broadening.parameters	engine	object keyed by name		yes
payload.instrument.broadening.parameters.<name>	engine	[value, flag, min, max]		yes
payload.background	engine	block		no	Left out: no background
payload.background.chebyshev	core	Chebyshev background (core block)		no	Chebyshev polynomial background: num_coefficients, coefficients, refine_flag.
payload.background.One_on_X	engine	[value, flag, min, max]	arbitrary	no	TOPAS One_on_X: fit_obj = value / X
payload.background.peaks	engine	list of BackgroundPeak		no
payload.background.peaks[]	engine	block		yes	A background peak: one TOPAS xo_Is phase with its own peak type (no instrument profile).
payload.background.peaks[].xo	engine	[value, flag, min, max]	degree 2theta	yes	Position, inside the fit window
payload.background.peaks[].I	engine	[value, flag, min, max]	arbitrary	yes	Intensity
payload.background.peaks[].peak_type	engine	"pv" | "spv" | "spvii"		yes
payload.background.peaks[].parameters	engine	object keyed by name		yes	pv: pv_fwhm, pv_lor; spv: spv_h1, spv_h2, spv_l1, spv_l2; spvii: h1, h2, m1, m2 (widths in degree 2theta)
payload.background.peaks[].parameters.<name>	engine	[value, flag, min, max]		yes
payload.refinement_controls	engine	block		yes	Refinement controls, all stated (no defaults). iters == 0 is a simulation (nothing refined).
payload.refinement_controls.iters	engine	integer		yes	TOPAS ‘iters’: maximum iterations; 0 = calculate only
payload.refinement_controls.chi2_convergence_criteria	engine	number		yes	TOPAS ‘chi2_convergence_criteria’
payload.refinement_controls.x_calculation_step	engine	number	degree 2theta	yes	TOPAS ‘x_calculation_step’ (required for .xye data)
payload.phases	engine	object keyed by name		yes
payload.phases.<phase>	engine	block		yes	A topas phase: core’s space group, cell and atoms, plus scale and peak_broadening.
payload.phases.<phase>.space_group	core	canonical space-group name (core)		yes	see the core fields
payload.phases.<phase>.unit_cell	core	unit cell (core block)		yes	see the core fields
payload.phases.<phase>.atoms	core	atoms (core block)		yes	see the core fields
payload.phases.<phase>.scale	engine	[value, flag, min, max]	arbitrary	yes	Phase scale factor (TOPAS magnitude), > 0
payload.phases.<phase>.peak_broadening	engine	block		no	Left out: no sample broadening
payload.phases.<phase>.peak_broadening.size_broadening	engine	block		no	Isotropic crystallite-size broadening: TOPAS CS_L / CS_G (nm; at least one).
payload.phases.<phase>.peak_broadening.size_broadening.model	engine	"isotropic"		yes
payload.phases.<phase>.peak_broadening.size_broadening.CS_L	engine	[value, flag, min, max]	nanometre	no
payload.phases.<phase>.peak_broadening.size_broadening.CS_G	engine	[value, flag, min, max]	nanometre	no
payload.phases.<phase>.peak_broadening.strain_broadening	engine	block		no	Isotropic microstrain broadening: TOPAS Strain_L / Strain_G (degree 2theta; at least one).
payload.phases.<phase>.peak_broadening.strain_broadening.model	engine	"isotropic"		yes
payload.phases.<phase>.peak_broadening.strain_broadening.Strain_L	engine	[value, flag, min, max]	degree 2theta	no
payload.phases.<phase>.peak_broadening.strain_broadening.Strain_G	engine	[value, flag, min, max]	degree 2theta	no
payload.phases.<phase>.scattering_types	engine	object keyed by name		no	Ionic X-ray scattering types by atom label, CIF spelling (‘La3+’, ‘O2-‘), written to TOPAS’s occ as ‘La+3’; an atom left out scatters as the neutral element; only ions in TOPAS 6’s ATMSCAT.CPP
payload.phases.<phase>.scattering_types.<name>	engine	string		yes
payload.phases.<phase>.preferred_orientation	engine	block		no	March-Dollase preferred orientation (TOPAS PO macro: one axis, ratio r > 0; an open bound is TOPAS’s own limit: min 0.0001, max 2 x (current r) + 0.5, which follows r); left out: none
payload.phases.<phase>.preferred_orientation.model	engine	"march_dollase"		yes	The only model in 0.1.0
payload.phases.<phase>.preferred_orientation.hkl	engine	list of 3		yes	Texture axis as Miller indices, not all zero
payload.phases.<phase>.preferred_orientation.ratio	engine	[value, flag, min, max]		yes	March coefficient r: 1 = random, < 1 platy, > 1 needle; > 0

topas.spf

topas.spf: engine schema 0.1.0 (accepted: ==0.1.0), requires core ==0.1.0; TOPAS versions a recipe may state: ==6. Parameter shape: [value, flag, min, max]. Rows marked core are the core blocks of the core table above, placed where this engine puts them.

Field	Owner	Type	Unit	Required	Notes
engine_version	engine	string		yes	TOPAS major version the recipe is written for, e.g. ‘6’
payload.xrd_data	core	xrd_data (core block)		yes	Measured pattern: 2theta, intensity, weights.
payload.fit_range	core	fit_range (core block)	degree 2theta	no	Left out: the data’s full 2theta range
payload.instrument	engine	block		yes	The instrument: emission line, radii, corrections, peak type.
payload.instrument.description	engine	string		no	Free text, e.g. the beamline
payload.instrument.radiation	engine	block		yes	One emission line (TOPAS lam): la, lo, lh and optionally lg with lh.
payload.instrument.radiation.ymin_on_ymax	engine	number		yes	TOPAS ‘ymin_on_ymax’: x-axis extent of the emission line
payload.instrument.radiation.la	engine	[value, flag, min, max]	dimensionless	yes	TOPAS ‘la’: area of the line, > 0
payload.instrument.radiation.lo	engine	[value, flag, min, max]	angstrom	yes	TOPAS ‘lo’: wavelength, > 0
payload.instrument.radiation.lh	engine	[value, flag, min, max]	milliangstrom	yes	TOPAS ‘lh’: Lorentzian half-width of the line, > 0 (synchrotron: very narrow, e.g. 0.0001)
payload.instrument.radiation.lg	engine	[value, flag, min, max]	milliangstrom	no	TOPAS ‘lg’: Gaussian half-width, > 0; only together with lh (lg alone crashes TOPAS 6)
payload.instrument.geometry	engine	block		no	Required with an axial model, else left out
payload.instrument.geometry.Rp	engine	number	millimetre	no	Primary radius; required with Full_Axial_Model only
payload.instrument.geometry.Rs	engine	number	millimetre	no	Secondary radius; required with either axial model
payload.instrument.corrections	engine	block		no	Left out: no corrections
payload.instrument.corrections.Zero_Error	engine	block		no	TOPAS ZE / Zero_Error: th2_offset.
payload.instrument.corrections.Zero_Error.th2_offset	engine	[value, flag, min, max]	degree 2theta	yes	Zero error
payload.instrument.corrections.LP_Factor	engine	block		no	TOPAS LP_Factor: Lorentz-polarization with a monochromator angle.
payload.instrument.corrections.LP_Factor.monochromator_angle	engine	[value, flag, min, max]	degree	yes	Monochromator 2theta: 90 synchrotron/neutron, 0 no monochromator
payload.instrument.corrections.LP_Factor_Synchrotron	engine	block		no	TOPAS LP_Factor_Synchrotron (Madsen): in-plane polarization and monochromator angle.
payload.instrument.corrections.LP_Factor_Synchrotron.pp	engine	[value, flag, min, max]	dimensionless	yes	Polarization in the plane: 0 ideal synchrotron … 1 laboratory tube
payload.instrument.corrections.LP_Factor_Synchrotron.mono	engine	[value, flag, min, max]	degree	yes	Monochromator 2theta
payload.instrument.corrections.Simple_Axial_Model	engine	block		no	TOPAS Simple_Axial_Model: one axial length; reads Rs.
payload.instrument.corrections.Simple_Axial_Model.axial_length_mm	engine	[value, flag, min, max]	millimetre	yes	Axial divergence length
payload.instrument.corrections.Full_Axial_Model	engine	block		no	TOPAS Full_Axial_Model (axial_conv); reads Rp and Rs. Soller angles left out: no Soller slit.
payload.instrument.corrections.Full_Axial_Model.filament_length	engine	[value, flag, min, max]	millimetre	yes
payload.instrument.corrections.Full_Axial_Model.sample_length	engine	[value, flag, min, max]	millimetre	yes
payload.instrument.corrections.Full_Axial_Model.receiving_slit_length	engine	[value, flag, min, max]	millimetre	yes
payload.instrument.corrections.Full_Axial_Model.primary_soller_angle	engine	[value, flag, min, max]	degree	no
payload.instrument.corrections.Full_Axial_Model.secondary_soller_angle	engine	[value, flag, min, max]	degree	no
payload.instrument.corrections.Full_Axial_Model.axial_n_beta	engine	integer		yes	TOPAS ‘axial_n_beta’: rays per point source
payload.instrument.corrections.capillary	engine	block		no	TOPAS capillary absorption (TOPAS 6 keywords; the focusing-beam keywords are TOPAS 7 only).
payload.instrument.corrections.capillary.diameter_mm	engine	[value, flag, min, max]	millimetre	yes	TOPAS ‘capillary_diameter_mm’
payload.instrument.corrections.capillary.u_cm_inv	engine	[value, flag, min, max]	1/cm	yes	TOPAS ‘capillary_u_cm_inv’: linear absorption coefficient
payload.instrument.corrections.capillary.beam	engine	"parallel" | "divergent"		yes	TOPAS ‘capillary_parallel_beam’ or ‘capillary_divergent_beam’ (the capillary is assumed fully illuminated)
payload.instrument.broadening	engine	block		yes	Instrument peak type (TOPAS.INC macro) and its parameters.
payload.instrument.broadening.peak_type	engine	"TCHZ_Peak_Type" | "PV_Peak_Type" | "PVII_Peak_Type"		yes
payload.instrument.broadening.parameters	engine	object keyed by name		yes
payload.instrument.broadening.parameters.<name>	engine	[value, flag, min, max]		yes
payload.background	engine	block		no	Left out: no background
payload.background.chebyshev	core	Chebyshev background (core block)		no	Chebyshev polynomial background: num_coefficients, coefficients, refine_flag.
payload.background.One_on_X	engine	[value, flag, min, max]	arbitrary	no	TOPAS One_on_X: fit_obj = value / X
payload.background.peaks	engine	list of BackgroundPeak		no
payload.background.peaks[]	engine	block		yes	A background peak: one TOPAS xo_Is phase with its own peak type (no instrument profile).
payload.background.peaks[].xo	engine	[value, flag, min, max]	degree 2theta	yes	Position, inside the fit window
payload.background.peaks[].I	engine	[value, flag, min, max]	arbitrary	yes	Intensity
payload.background.peaks[].peak_type	engine	"pv" | "spv" | "spvii"		yes
payload.background.peaks[].parameters	engine	object keyed by name		yes	pv: pv_fwhm, pv_lor; spv: spv_h1, spv_h2, spv_l1, spv_l2; spvii: h1, h2, m1, m2 (widths in degree 2theta)
payload.background.peaks[].parameters.<name>	engine	[value, flag, min, max]		yes
payload.refinement_controls	engine	block		yes	Refinement controls, all stated (no defaults). iters == 0 is a simulation (nothing refined).
payload.refinement_controls.iters	engine	integer		yes	TOPAS ‘iters’: maximum iterations; 0 = calculate only
payload.refinement_controls.chi2_convergence_criteria	engine	number		yes	TOPAS ‘chi2_convergence_criteria’
payload.refinement_controls.x_calculation_step	engine	number	degree 2theta	yes	TOPAS ‘x_calculation_step’ (required for .xye data)
payload.single_peaks	engine	list of SinglePeak		yes
payload.single_peaks[]	engine	block		yes	One single peak: a TOPAS xo_Is with the instrument peak type convolved with its own sample widths.
payload.single_peaks[].xo	engine	[value, flag, min, max]	degree 2theta	yes	Position, inside the fit window
payload.single_peaks[].I	engine	[value, flag, min, max]	arbitrary	yes	Intensity
payload.single_peaks[].gauss_fwhm	engine	[value, flag, min, max]	degree 2theta	no	Sample Gaussian FWHM, >= 0; left out: not convolved
payload.single_peaks[].lor_fwhm	engine	[value, flag, min, max]	degree 2theta	no	Sample Lorentzian FWHM, >= 0; left out: not convolved

easydiffraction.rietveld

easydiffraction.rietveld: engine schema 0.1.0 (accepted: ==0.1.0), requires core ==0.1.0. Parameter shape: [value, flag, min, max]. Rows marked core are the core blocks of the core table above, placed where this engine puts them.

Field	Owner	Type	Unit	Required	Notes
payload.xrd_data	core	xrd_data (core block)		yes	Measured pattern: 2theta, intensity, weights.
payload.fit_range	core	fit_range (core block)	degree 2theta	no	Left out: the data’s weighted points, end to end
payload.instrument	engine	block		yes	The instrument block.
payload.instrument.description	engine	string		no	Free text
payload.instrument.radiation	engine	block		yes	Incident radiation: one wavelength, optionally a Kα2 line (both stated or neither).
payload.instrument.radiation.setup_wavelength	engine	[value, flag, min, max]	angstrom	yes	Wavelength (Kα1), > 0
payload.instrument.radiation.setup_wavelength_2	engine	number	angstrom	no	Second wavelength (Kα2), > 0, with setup_wavelength_2_to_1_ratio; left out: one wavelength
payload.instrument.radiation.setup_wavelength_2_to_1_ratio	engine	number	dimensionless	no	Kα2/Kα1 intensity ratio, 0 < ratio <= 1, with setup_wavelength_2
payload.instrument.polarization	engine	block		no	Left out: no polarization correction (p = 0)
payload.instrument.polarization.setup_polarization_coefficient	engine	number	dimensionless	yes	p, 0..1
payload.instrument.polarization.setup_monochromator_twotheta	engine	number	degree	yes	Monochromator 2theta_m, 0 <= 2theta_m < 180
payload.instrument.corrections	engine	block		yes	Peak-position corrections (degrees 2theta). Displacement and transparency left out: not modeled.
payload.instrument.corrections.calib_twotheta_offset	engine	[value, flag, min, max]	degree 2theta	yes	Zero offset
payload.instrument.corrections.calib_sample_displacement	engine	[value, flag, min, max]	degree 2theta	no	Specimen displacement term (shift x cos 2theta)
payload.instrument.corrections.calib_sample_transparency	engine	[value, flag, min, max]	degree 2theta	no	Transparency term (shift x sin 2theta)
payload.instrument.absorption	engine	block		no	Left out: no absorption correction
payload.instrument.absorption.type	engine	"cylinder-hewat"		yes	easydiffraction absorption type
payload.instrument.absorption.mu_r	engine	[value, flag, min, max]	dimensionless	yes	mu R, >= 0
payload.instrument.broadening	engine	one of the peak_type variants		yes	variant cwl-pseudo-voigt:
payload.instrument.broadening.cutoff_fwhm	engine	number	dimensionless	no	CrysPy only: peaks computed within this many FWHM; left out: no cutoff (full tails)
payload.instrument.broadening.peak_type	engine	"cwl-pseudo-voigt"		yes
payload.instrument.broadening.parameters	engine	block		yes	cwl-pseudo-voigt: the Thompson-Cox-Hastings pseudo-Voigt, no asymmetry (EB-76).
payload.instrument.broadening.parameters.broad_gauss_u	engine	[value, flag, min, max]	degree^2	yes
payload.instrument.broadening.parameters.broad_gauss_v	engine	[value, flag, min, max]	degree^2	yes
payload.instrument.broadening.parameters.broad_gauss_w	engine	[value, flag, min, max]	degree^2	yes
payload.instrument.broadening.parameters.broad_lorentz_x	engine	[value, flag, min, max]	degree	yes
payload.instrument.broadening.parameters.broad_lorentz_y	engine	[value, flag, min, max]	degree	yes
payload.instrument.broadening	engine	one of the peak_type variants		yes	variant cwl-pseudo-voigt-berar-baldinozzi-asymmetry:
payload.instrument.broadening.cutoff_fwhm	engine	number	dimensionless	no	CrysPy only: peaks computed within this many FWHM; left out: no cutoff (full tails)
payload.instrument.broadening.peak_type	engine	"cwl-pseudo-voigt-berar-baldinozzi-asymmetry"		yes
payload.instrument.broadening.parameters	engine	block		yes	cwl-pseudo-voigt-berar-baldinozzi-asymmetry: pseudo-Voigt with empirical asymmetry (CrysPy).
payload.instrument.broadening.parameters.broad_gauss_u	engine	[value, flag, min, max]	degree^2	yes
payload.instrument.broadening.parameters.broad_gauss_v	engine	[value, flag, min, max]	degree^2	yes
payload.instrument.broadening.parameters.broad_gauss_w	engine	[value, flag, min, max]	degree^2	yes
payload.instrument.broadening.parameters.broad_lorentz_x	engine	[value, flag, min, max]	degree	yes
payload.instrument.broadening.parameters.broad_lorentz_y	engine	[value, flag, min, max]	degree	yes
payload.instrument.broadening.parameters.asym_beba_a0	engine	[value, flag, min, max]	dimensionless	yes
payload.instrument.broadening.parameters.asym_beba_b0	engine	[value, flag, min, max]	dimensionless	yes
payload.instrument.broadening.parameters.asym_beba_a1	engine	[value, flag, min, max]	dimensionless	yes
payload.instrument.broadening.parameters.asym_beba_b1	engine	[value, flag, min, max]	dimensionless	yes
payload.instrument.broadening	engine	one of the peak_type variants		yes	variant cwl-thompson-cox-hastings:
payload.instrument.broadening.cutoff_fwhm	engine	number	dimensionless	no	CrysPy only: peaks computed within this many FWHM; left out: no cutoff (full tails)
payload.instrument.broadening.peak_type	engine	"cwl-thompson-cox-hastings"		yes
payload.instrument.broadening.parameters	engine	block		yes	cwl-thompson-cox-hastings: pseudo-Voigt with FCJ axial-divergence asymmetry (CrysFML).
payload.instrument.broadening.parameters.broad_gauss_u	engine	[value, flag, min, max]	degree^2	yes
payload.instrument.broadening.parameters.broad_gauss_v	engine	[value, flag, min, max]	degree^2	yes
payload.instrument.broadening.parameters.broad_gauss_w	engine	[value, flag, min, max]	degree^2	yes
payload.instrument.broadening.parameters.broad_lorentz_x	engine	[value, flag, min, max]	degree	yes
payload.instrument.broadening.parameters.broad_lorentz_y	engine	[value, flag, min, max]	degree	yes
payload.instrument.broadening.parameters.asym_fcj_1	engine	[value, flag, min, max]	dimensionless	yes	FCJ S/L
payload.instrument.broadening.parameters.asym_fcj_2	engine	[value, flag, min, max]	dimensionless	yes	FCJ H/L
payload.background	engine	block		no	Left out: no background
payload.background.chebyshev	core	Chebyshev background (core block)		yes	Chebyshev polynomial background: num_coefficients, coefficients, refine_flag.
payload.phases	engine	object keyed by name		yes
payload.phases.<phase>	engine	block		yes	An easydiffraction phase: core’s space group, cell and atoms, plus scale.
payload.phases.<phase>.space_group	core	canonical space-group name (core)		yes	see the core fields
payload.phases.<phase>.unit_cell	core	unit cell (core block)		yes	see the core fields
payload.phases.<phase>.atoms	core	atoms (core block)		yes	see the core fields
payload.phases.<phase>.scale	engine	[value, flag, min, max]	arbitrary	yes	Phase scale factor, >= 0
payload.phases.<phase>.scattering_types	engine	object keyed by name		no	Ionic X-ray scattering types by atom label, CIF spelling (‘La3+’, ‘O1-‘); an atom left out scatters as the neutral element; cryspy calculator only, and only ions CrysPy has
payload.phases.<phase>.scattering_types.<name>	engine	string		yes
payload.phases.<phase>.preferred_orientation	engine	block		no	March-Dollase preferred orientation (one axis, march_r > 0, march_random_fract 0..1); cryspy calculator only – CrysFML ignores it; left out: none
payload.phases.<phase>.preferred_orientation.model	engine	"march_dollase"		yes	The only model in 0.1.0
payload.phases.<phase>.preferred_orientation.hkl	engine	list of 3		yes	Texture axis as Miller indices, not all zero
payload.phases.<phase>.preferred_orientation.ratio	engine	[value, flag, min, max]		yes	March coefficient r: 1 = random, < 1 platy, > 1 needle; > 0
payload.phases.<phase>.preferred_orientation.march_random_fract	engine	[value, flag, min, max]		yes	Fraction of the sample with no preferred orientation, 0..1 (easydiffraction ‘march_random_fract’)
payload.refinement_controls	engine	block		yes	How the pattern is calculated and fitted, all stated. lmfit runs only if a flag is set.
payload.refinement_controls.calculator	engine	"cryspy" | "crysfml"		yes	easydiffraction calculator; they compute different intensities and offer different peak types (EB-76..EB-79)
payload.refinement_controls.minimizer	engine	"lmfit (leastsq)"		yes	Minimizer (lmfit’s Levenberg-Marquardt only)
payload.refinement_controls.max_iterations	engine	integer		yes	easydiffraction max_iterations = lmfit max_nfev: the maximum number of function evaluations (not iterations)
payload.refinement_controls.chi_square_change_tolerance	engine	number		yes	Relative chi-square change that stops the fit (lmfit ftol)
payload.refinement_controls.parameter_change_tolerance	engine	number		yes	Relative parameter change that stops the fit (lmfit xtol)
payload.refinement_controls.gradient_tolerance	engine	number		yes	Gradient orthogonality that stops the fit (lmfit gtol)