{ "schema_version": 1, "updated": "2026-11-01", "edi_source_commit": "4c5946eae8679644cd7ab9680fc88b90d10113c8", "engine_source_commit": "f202da63edf4bd128c91dbe12908107712aa2e4f", "engine_relation": "crysta main commit with the same source tree as the SDK build pinned by the inspected edi source", "models": [ { "id": "cwl-gaussian", "category": "peak", "scope": "CW powder", "explanation_url": "profiles/cw/#eq-cwl-pseudovoigt", "status": "implemented" }, { "id": "cwl-lorentzian", "category": "peak", "scope": "CW powder", "explanation_url": "profiles/cw/#eq-cwl-pseudovoigt", "status": "implemented" }, { "id": "cwl-pseudo-voigt", "category": "peak", "scope": "CW powder", "explanation_url": "profiles/cw/#eq-caglioti", "status": "implemented" }, { "id": "cwl-pseudo-voigt-berar-baldinozzi", "category": "peak", "scope": "CW powder", "explanation_url": "profiles/cw/#eq-berar-baldinozzi", "status": "implemented" }, { "id": "cwl-tch-pseudo-voigt", "category": "peak", "scope": "CW powder", 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"implemented" }, { "id": "ladder", "category": "descent", "scope": "least-squares; selected strategies have bound restrictions", "explanation_url": "minimization/#eq-lm", "status": "implemented" }, { "id": "fast_descent", "category": "descent", "scope": "least-squares; selected strategies have bound restrictions", "explanation_url": "minimization/#eq-lm", "status": "implemented" }, { "id": "fast_descent_linear_snap", "category": "descent", "scope": "least-squares; selected strategies have bound restrictions", "explanation_url": "minimization/#eq-lm", "status": "implemented" }, { "id": "fast_descent_guarded_linear_snap", "category": "descent", "scope": "least-squares; selected strategies have bound restrictions", "explanation_url": "minimization/#eq-lm", "status": "implemented" }, { "id": "multistart_prune", "category": "descent", "scope": "least-squares; selected strategies have bound restrictions", "explanation_url": "minimization/#eq-lm", "status": "implemented" }, { "id": "march-dollase", "category": "preferred-orientation", "scope": "linked phase in CW powder", "explanation_url": "corrections/orientation/#eq-march-dollase", "status": "implemented" } ], "parameters": [ { "id": "cell.length_a", "name": "length_a", "category": "cell", "family": "", "units": "Å", "description": "Unit-cell length a.", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#cell-length-a", "explanation_url": "crystallography/#eq-cell-metric", "edi_key": "_cell.length_a" }, { "id": "cell.length_b", "name": "length_b", "category": "cell", "family": "", "units": "Å", "description": "Unit-cell length b.", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#cell-length-b", "explanation_url": "crystallography/#eq-cell-metric", "edi_key": "_cell.length_b" }, { "id": "cell.length_c", "name": "length_c", "category": "cell", "family": "", "units": "Å", "description": "Unit-cell length c.", "role": "model-parameter", 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"", "units": "deg", "description": "Unit-cell angle between a and b (degrees; engine converts to radians).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#cell-angle-gamma", "explanation_url": "crystallography/#eq-cell-metric", "edi_key": "_cell.angle_gamma" }, { "id": "atom_site.id", "name": "id", "category": "atom_site", "family": "", "units": "not applicable (identifier or type)", "description": "Unique atom-site identifier.", "role": "descriptor", "refinable_metadata": false, "parameter_url": "parameters/#atom-site-id", "explanation_url": "diffraction/#eq-nuclear-structure-factor", "edi_key": "_atom_site.id" }, { "id": "atom_site.type_symbol", "name": "type_symbol", "category": "atom_site", "family": "", "units": "not applicable (identifier or type)", "description": "Chemical symbol of the atom at this site.", "role": "descriptor", "refinable_metadata": false, "parameter_url": "parameters/#atom-site-type-symbol", "explanation_url": "diffraction/#eq-nuclear-structure-factor", "edi_key": "_atom_site.type_symbol" }, { "id": "atom_site.wyckoff_letter", "name": "wyckoff_letter", "category": "atom_site", "family": "", "units": "not applicable (identifier or type)", "description": "Wyckoff letter of the site in its space group.", "role": "descriptor", "refinable_metadata": false, "parameter_url": "parameters/#atom-site-wyckoff-letter", "explanation_url": "diffraction/#eq-nuclear-structure-factor", "edi_key": "_atom_site.wyckoff_letter" }, { "id": "atom_site.adp_type", "name": "adp_type", "category": "atom_site", "family": "", "units": "not applicable (identifier or type)", "description": "Atomic displacement parameter type: Biso, Uiso, Bani, Uani or beta; Biso when absent.", "role": "descriptor", "refinable_metadata": false, "parameter_url": "parameters/#atom-site-adp-type", "explanation_url": "displacement/#eq-isotropic-adp", "edi_key": "_atom_site.adp_type" }, { "id": "atom_site.fract_x", "name": "fract_x", 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"diffraction/#eq-nuclear-structure-factor", "edi_key": "_atom_site.fract_z" }, { "id": "atom_site.occupancy", "name": "occupancy", "category": "atom_site", "family": "", "units": "dimensionless", "description": "Site occupancy (raw occupancy; m/M multiplicity applied in |F|^2).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#atom-site-occupancy", "explanation_url": "diffraction/#eq-nuclear-structure-factor", "edi_key": "_atom_site.occupancy" }, { "id": "atom_site.adp_iso", "name": "adp_iso", "category": "atom_site", "family": "", "units": "Ų", "description": "Isotropic atomic displacement parameter in the site's declared type: B for Biso, U for Uiso (B = 8 pi^2 U); an anisotropic site's equivalent isotropic value, derived.", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#atom-site-adp-iso", "explanation_url": "displacement/#eq-isotropic-adp", "edi_key": "_atom_site.adp_iso" }, { "id": "atom_site_aniso.id", "name": "id", "category": "atom_site_aniso", "family": "", "units": "not applicable (identifier or type)", "description": "The id of the anisotropic atom site the row belongs to.", "role": "descriptor", "refinable_metadata": false, "parameter_url": "parameters/#atom-site-aniso-id", "explanation_url": "displacement/#eq-anisotropic-adp", "edi_key": "_atom_site_aniso.id" }, { "id": "atom_site_aniso.adp_11", "name": "adp_11", "category": "atom_site_aniso", "family": "", "units": "Ų for Uani/Bani; dimensionless for beta", "description": "Anisotropic displacement tensor component 11 (diagonal 11) in the site's declared type: U for Uani, B for Bani (Ų), dimensionless beta for beta.", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#atom-site-aniso-adp-11", "explanation_url": "displacement/#eq-anisotropic-adp", "edi_key": "_atom_site_aniso.adp_11" }, { "id": "atom_site_aniso.adp_22", "name": "adp_22", "category": "atom_site_aniso", "family": "", "units": "Ų 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"atom_site_aniso", "family": "", "units": "Ų for Uani/Bani; dimensionless for beta", "description": "Anisotropic displacement tensor component 12 (off-diagonal 12) in the site's declared type: U for Uani, B for Bani (Ų), dimensionless beta for beta.", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#atom-site-aniso-adp-12", "explanation_url": "displacement/#eq-anisotropic-adp", "edi_key": "_atom_site_aniso.adp_12" }, { "id": "atom_site_aniso.adp_13", "name": "adp_13", "category": "atom_site_aniso", "family": "", "units": "Ų for Uani/Bani; dimensionless for beta", "description": "Anisotropic displacement tensor component 13 (off-diagonal 13) in the site's declared type: U for Uani, B for Bani (Ų), dimensionless beta for beta.", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#atom-site-aniso-adp-13", "explanation_url": "displacement/#eq-anisotropic-adp", "edi_key": "_atom_site_aniso.adp_13" }, { "id": "atom_site_aniso.adp_23", "name": "adp_23", "category": "atom_site_aniso", "family": "", "units": "Ų for Uani/Bani; dimensionless for beta", "description": "Anisotropic displacement tensor component 23 (off-diagonal 23) in the site's declared type: U for Uani, B for Bani (Ų), dimensionless beta for beta.", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#atom-site-aniso-adp-23", "explanation_url": "displacement/#eq-anisotropic-adp", "edi_key": "_atom_site_aniso.adp_23" }, { "id": "peak.rise_alpha_0", "name": "rise_alpha_0", "category": "peak", "family": "tof", "units": "µs⁻¹", "description": "Back-to-back exponential rise-rate coefficient alpha_0 (rate, 1/us; no closed unit code).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#peak-rise-alpha-0", "explanation_url": "profiles/tof/#eq-jorgensen", "edi_key": "_peak.rise_alpha_0" }, { "id": "peak.rise_alpha_1", "name": "rise_alpha_1", "category": "peak", "family": "tof", "units": "Å/µs", "description": "Back-to-back exponential rise-rate coefficient alpha_1 (alpha(d)=alpha_0+alpha_1/d).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#peak-rise-alpha-1", "explanation_url": "profiles/tof/#eq-jorgensen", "edi_key": "_peak.rise_alpha_1" }, { "id": "peak.decay_beta_0", "name": "decay_beta_0", "category": "peak", "family": "tof", "units": "µs⁻¹", "description": "Back-to-back exponential decay-rate coefficient beta_0 (rate, 1/us; no closed unit code).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#peak-decay-beta-0", "explanation_url": "profiles/tof/#eq-jorgensen", "edi_key": "_peak.decay_beta_0" }, { "id": "peak.decay_beta_1", "name": "decay_beta_1", "category": "peak", "family": "tof", "units": "Å⁴/µs", "description": "Back-to-back exponential decay-rate coefficient beta_1 (beta(d)=beta_0+beta_1/d^4).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#peak-decay-beta-1", "explanation_url": "profiles/tof/#eq-jorgensen", "edi_key": "_peak.decay_beta_1" }, { "id": "peak.broad_gauss_sigma_0", "name": "broad_gauss_sigma_0", "category": "peak", "family": "tof", "units": "µs²", "description": "Gaussian VARIANCE coefficient sigma_0^2 (variance domain; TCH consumes FWHM_G=sqrt(sigma^2)*sqrt(8 ln 2)).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#peak-broad-gauss-sigma-0", "explanation_url": "profiles/tof/#eq-tof-widths", "edi_key": "_peak.broad_gauss_sigma_0" }, { "id": "peak.broad_gauss_sigma_1", "name": "broad_gauss_sigma_1", "category": "peak", "family": "tof", "units": "µs²/Ų", "description": "Gaussian VARIANCE coefficient sigma_1^2 (d^2 term; variance domain).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#peak-broad-gauss-sigma-1", "explanation_url": "profiles/tof/#eq-tof-widths", "edi_key": "_peak.broad_gauss_sigma_1" }, { "id": "peak.broad_gauss_sigma_2", "name": "broad_gauss_sigma_2", "category": "peak", "family": "tof", "units": "µs²/Å⁴", "description": "Gaussian VARIANCE coefficient sigma_2^2 (d^4 term; us^2/A^4 not in closed vocab -> none).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#peak-broad-gauss-sigma-2", "explanation_url": "profiles/tof/#eq-tof-widths", "edi_key": "_peak.broad_gauss_sigma_2" }, { "id": "peak.broad_gauss_size", "name": "broad_gauss_size", "category": "peak", "family": "tof", "units": "µs²/Å⁴", "description": "Gaussian isotropic size broadening (variance contribution).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#peak-broad-gauss-size", "explanation_url": "profiles/tof/#eq-tof-widths", "edi_key": "_peak.broad_gauss_size" }, { "id": "peak.broad_gauss_strain", "name": "broad_gauss_strain", "category": "peak", "family": "tof", "units": "µs²/Ų", "description": "Gaussian isotropic strain broadening (variance contribution).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#peak-broad-gauss-strain", "explanation_url": "profiles/tof/#eq-tof-widths", "edi_key": "_peak.broad_gauss_strain" }, { "id": "peak.broad_lorentz_gamma_0", "name": "broad_lorentz_gamma_0", "category": "peak", "family": "tof", "units": "µs", "description": "Lorentzian FWHM coefficient gamma_0 (FWHM domain, H_L; consumed as FWHM directly, no sqrt(8 ln 2)).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#peak-broad-lorentz-gamma-0", "explanation_url": "profiles/tof/#eq-tof-widths", "edi_key": "_peak.broad_lorentz_gamma_0" }, { "id": "peak.broad_lorentz_gamma_1", "name": "broad_lorentz_gamma_1", "category": "peak", "family": "tof", "units": "µs/Å", "description": "Lorentzian FWHM coefficient gamma_1 (d term; FWHM domain).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#peak-broad-lorentz-gamma-1", "explanation_url": "profiles/tof/#eq-tof-widths", "edi_key": "_peak.broad_lorentz_gamma_1" }, { "id": "peak.broad_lorentz_gamma_2", "name": "broad_lorentz_gamma_2", "category": "peak", "family": "tof", "units": "µs/Ų", "description": "Lorentzian FWHM coefficient gamma_2 (d^2 term; FWHM domain).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#peak-broad-lorentz-gamma-2", "explanation_url": "profiles/tof/#eq-tof-widths", "edi_key": "_peak.broad_lorentz_gamma_2" }, { "id": "peak.broad_lorentz_size", "name": "broad_lorentz_size", "category": "peak", "family": "tof", "units": "µs/Ų", "description": "Lorentzian isotropic size broadening (FWHM).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#peak-broad-lorentz-size", "explanation_url": "profiles/tof/#eq-tof-widths", "edi_key": "_peak.broad_lorentz_size" }, { "id": "peak.broad_lorentz_strain", "name": "broad_lorentz_strain", "category": "peak", "family": "tof", "units": "µs/Å", "description": "Lorentzian isotropic strain broadening (FWHM).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#peak-broad-lorentz-strain", "explanation_url": "profiles/tof/#eq-tof-widths", "edi_key": "_peak.broad_lorentz_strain" }, { "id": "peak.broad_gauss_u", "name": "broad_gauss_u", "category": "peak", "family": "cwl", "units": "deg²", "description": "Caglioti Gaussian FWHM coefficient U (tan^2(theta) term; H_G^2 in deg^2).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#peak-broad-gauss-u", "explanation_url": "profiles/cw/#eq-tch", "edi_key": "_peak.broad_gauss_u" }, { "id": "peak.broad_gauss_v", "name": "broad_gauss_v", "category": "peak", "family": "cwl", "units": "deg²", "description": "Caglioti Gaussian FWHM coefficient V (tan(theta) term; H_G^2 in deg^2).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#peak-broad-gauss-v", "explanation_url": "profiles/cw/#eq-tch", "edi_key": "_peak.broad_gauss_v" }, { "id": "peak.broad_gauss_w", "name": "broad_gauss_w", "category": "peak", "family": "cwl", "units": "deg²", "description": "Caglioti Gaussian FWHM coefficient W (constant term; H_G^2 in deg^2).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#peak-broad-gauss-w", "explanation_url": "profiles/cw/#eq-tch", "edi_key": "_peak.broad_gauss_w" }, { "id": "peak.broad_lorentz_x", "name": "broad_lorentz_x", "category": "peak", "family": "cwl", "units": "deg", "description": "Lorentzian FWHM coefficient X, strain-like (tan(theta) term; H_L in deg).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#peak-broad-lorentz-x", "explanation_url": "profiles/cw/#eq-tch", "edi_key": "_peak.broad_lorentz_x" }, { "id": "peak.broad_lorentz_y", "name": "broad_lorentz_y", "category": "peak", "family": "cwl", "units": "deg", "description": "Lorentzian FWHM coefficient Y, size-like (1/cos(theta) term; H_L in deg).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#peak-broad-lorentz-y", "explanation_url": "profiles/cw/#eq-tch", "edi_key": "_peak.broad_lorentz_y" }, { "id": "peak.mixing_eta_0", "name": "mixing_eta_0", "category": "peak", "family": "cwl", "units": "dimensionless", "description": "Pseudo-Voigt mixing at 2theta = 0: eta = eta_0 + eta_1 2theta (FullProf Eta0).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#peak-mixing-eta-0", "explanation_url": "profiles/cw/#eq-caglioti", "edi_key": "_peak.mixing_eta_0" }, { "id": "peak.mixing_eta_1", "name": "mixing_eta_1", "category": "peak", "family": "cwl", "units": "1/deg", "description": "Pseudo-Voigt mixing slope per degree 2theta: eta = eta_0 + eta_1 2theta (FullProf X of Npr 5).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#peak-mixing-eta-1", "explanation_url": "profiles/cw/#eq-caglioti", "edi_key": "_peak.mixing_eta_1" }, { "id": "peak.asym_fcj_1", "name": "asym_fcj_1", "category": "peak", "family": "cwl", "units": "dimensionless", "description": "Finger-Cox-Jephcoat asymmetry parameter 1: S/L, half the sample height over the diffractometer radius.", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#peak-asym-fcj-1", "explanation_url": "profiles/cw/#eq-fcj", "edi_key": "_peak.asym_fcj_1" }, { "id": "peak.asym_fcj_2", "name": "asym_fcj_2", "category": "peak", "family": "cwl", "units": "dimensionless", "description": "Finger-Cox-Jephcoat asymmetry parameter 2: D/L, half the detector height over the diffractometer radius.", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#peak-asym-fcj-2", "explanation_url": "profiles/cw/#eq-fcj", "edi_key": "_peak.asym_fcj_2" }, { "id": "peak.asym_beba_a0", "name": "asym_beba_a0", "category": "peak", "family": "cwl", "units": "dimensionless", "description": "Berar-Baldinozzi asymmetry coefficient A0 (Fa/tan theta).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#peak-asym-beba-a0", "explanation_url": "profiles/cw/#eq-berar-baldinozzi", "edi_key": "_peak.asym_beba_a0" }, { "id": "peak.asym_beba_b0", "name": "asym_beba_b0", "category": "peak", "family": "cwl", "units": "dimensionless", "description": "Berar-Baldinozzi asymmetry coefficient B0 (Fb/tan theta).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#peak-asym-beba-b0", "explanation_url": "profiles/cw/#eq-berar-baldinozzi", "edi_key": "_peak.asym_beba_b0" }, { "id": "peak.asym_beba_a1", "name": "asym_beba_a1", "category": "peak", "family": "cwl", "units": "dimensionless", "description": "Berar-Baldinozzi asymmetry coefficient A1 (Fa/tan 2theta).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#peak-asym-beba-a1", "explanation_url": "profiles/cw/#eq-berar-baldinozzi", "edi_key": "_peak.asym_beba_a1" }, { "id": "peak.asym_beba_b1", "name": "asym_beba_b1", "category": "peak", "family": "cwl", "units": "dimensionless", "description": "Berar-Baldinozzi asymmetry coefficient B1 (Fb/tan 2theta).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#peak-asym-beba-b1", "explanation_url": "profiles/cw/#eq-berar-baldinozzi", "edi_key": "_peak.asym_beba_b1" }, { "id": "peak.asym_beba_limit", "name": "asym_beba_limit", "category": "peak", "family": "cwl", "units": "deg", "description": "Berar-Baldinozzi limit angle (deg 2theta): reflections at or above it get no asymmetry correction (FullProf AsyLim); default 180.", "role": "fixed", "refinable_metadata": false, "parameter_url": "parameters/#peak-asym-beba-limit", "explanation_url": "profiles/cw/#eq-berar-baldinozzi", "edi_key": "_peak.asym_beba_limit" }, { "id": "instrument.calib_d_to_tof_offset", "name": "calib_d_to_tof_offset", "category": "instrument", "family": "tof", "units": "µs", "description": "TOF calibration zero offset in the active quadratic calibration; the reciprocal field is retained but not applied.", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#instrument-calib-d-to-tof-offset", "explanation_url": "calibration/#eq-tof-calibration", "edi_key": "_instrument.calib_d_to_tof_offset" }, { "id": "instrument.calib_d_to_tof_linear", "name": "calib_d_to_tof_linear", "category": "instrument", "family": "tof", "units": "µs/Å", "description": "TOF calibration linear coefficient Dtt1 (us/A).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#instrument-calib-d-to-tof-linear", "explanation_url": "calibration/#eq-tof-calibration", "edi_key": "_instrument.calib_d_to_tof_linear" }, { "id": "instrument.calib_d_to_tof_quadratic", "name": "calib_d_to_tof_quadratic", "category": "instrument", "family": "tof", "units": "µs/Ų", "description": "TOF calibration quadratic coefficient Dtt2 (us/A^2).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#instrument-calib-d-to-tof-quadratic", "explanation_url": "calibration/#eq-tof-calibration", "edi_key": "_instrument.calib_d_to_tof_quadratic" }, { "id": "instrument.calib_d_to_tof_reciprocal", "name": "calib_d_to_tof_reciprocal", "category": "instrument", "family": "tof", "units": "µs·Å", "description": "TOF calibration reciprocal (1/d) coefficient (us*A); round-tripped, held fixed in the free set.", "role": "stored-only", "refinable_metadata": true, "parameter_url": "parameters/#instrument-calib-d-to-tof-reciprocal", "explanation_url": "calibration/#eq-tof-calibration", "edi_key": "_instrument.calib_d_to_tof_reciprocal" }, { "id": "instrument.calib_twotheta_offset", "name": "calib_twotheta_offset", "category": "instrument", "family": "cwl", "units": "deg", "description": "CW zero-point offset in degrees 2theta, subtracted from the observed axis.", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#instrument-calib-twotheta-offset", "explanation_url": "calibration/#eq-cwl-calibration", "edi_key": "_instrument.calib_twotheta_offset" }, { "id": "instrument.setup_wavelength", "name": "setup_wavelength", "category": "instrument", "family": "cwl", "units": "Å", "description": "Primary incident CW wavelength in Å; a second wavelength is specific to the X-ray doublet model.", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#instrument-setup-wavelength", "explanation_url": "calibration/#eq-cwl-calibration", "edi_key": "_instrument.setup_wavelength" }, { "id": "instrument.calib_sample_displacement", "name": "calib_sample_displacement", "category": "instrument", "family": "cwl", "units": "deg", "description": "CW sample-displacement line shift in degrees 2theta (FullProf SyCos): adds displacement*cos(2theta_B) to each reflection's position.", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#instrument-calib-sample-displacement", "explanation_url": "calibration/#eq-line-shifts", "edi_key": "_instrument.calib_sample_displacement" }, { "id": "instrument.calib_sample_transparency", "name": "calib_sample_transparency", "category": "instrument", "family": "cwl", "units": "deg", "description": "CW sample-transparency line shift in degrees 2theta (FullProf SySin): adds transparency*sin(2theta_B) to each reflection's position.", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#instrument-calib-sample-transparency", "explanation_url": "calibration/#eq-line-shifts", "edi_key": "_instrument.calib_sample_transparency" }, { "id": "instrument.setup_polarization_coefficient", "name": "setup_polarization_coefficient", "category": "instrument", "family": "cwl-xray", "units": "dimensionless", "description": "X-ray CW polarization coefficient K (FullProf Rpolarz): the intensity carries P = 1 - K + K cos^2(2theta_m) cos^2(2theta); 0 disables the correction.", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#instrument-setup-polarization-coefficient", "explanation_url": "corrections/intensity/#eq-xray-polarization", "edi_key": "_instrument.setup_polarization_coefficient" }, { "id": "instrument.setup_monochromator_twotheta", "name": "setup_monochromator_twotheta", "category": "instrument", "family": "cwl-xray", "units": "deg", "description": "X-ray CW pre-specimen monochromator angle 2theta_m in degrees (FullProf stores Cthm = cos^2(2theta_m)); 0 means no monochromator.", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#instrument-setup-monochromator-twotheta", "explanation_url": "corrections/intensity/#eq-xray-polarization", "edi_key": "_instrument.setup_monochromator_twotheta" }, { "id": "instrument.setup_wavelength_2", "name": "setup_wavelength_2", "category": "instrument", "family": "cwl-xray", "units": "Å", "description": "X-ray CW second incident wavelength in angstroms (FullProf Lambda2, e.g. Cu K-alpha2); used when setup_wavelength_2_to_1_ratio is not 0.", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#instrument-setup-wavelength-2", "explanation_url": "corrections/intensity/#wavelength-doublet", "edi_key": "_instrument.setup_wavelength_2" }, { "id": "instrument.setup_wavelength_2_to_1_ratio", "name": "setup_wavelength_2_to_1_ratio", "category": "instrument", "family": "cwl-xray", "units": "dimensionless", "description": "X-ray CW intensity of the second wavelength relative to the first (FullProf Ratio); 0 means a single wavelength.", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#instrument-setup-wavelength-2-to-1-ratio", "explanation_url": "corrections/intensity/#wavelength-doublet", "edi_key": "_instrument.setup_wavelength_2_to_1_ratio" }, { "id": "absorption.abscor1", "name": "abscor1", "category": "absorption", "family": "tof", "units": "Å⁻¹", "description": "TOF sample absorption coefficient ABSCOR1 (muR = ABSCOR1 * lambda; can be free).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#absorption-abscor1", "explanation_url": "corrections/absorption/#eq-hewat", "edi_key": "_absorption.abscor1" }, { "id": "absorption.abscor2", "name": "abscor2", "category": "absorption", "family": "tof", "units": "", "description": "TOF sample absorption lambda-power ABSCOR2 (round-tripped, held fixed; freeing it is a hard error).", "role": "stored-only", "refinable_metadata": true, "parameter_url": "parameters/#absorption-abscor2", "explanation_url": "corrections/absorption/#eq-hewat", "edi_key": "_absorption.abscor2" }, { "id": "absorption.mu_r", "name": "mu_r", "category": "absorption", "family": "cwl", "units": "dimensionless", "description": "CW cylinder sample absorption mu*R.", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#absorption-mu-r", "explanation_url": "corrections/absorption/#eq-hewat", "edi_key": "_absorption.mu_r" }, { "id": "extinction.domain_radius", "name": "domain_radius", "category": "extinction", "family": "sc", "units": "μm", "description": "Becker-Coppens domain (mosaic block) radius r (micrometres; extinction types II and mixed; single crystal; a fit parameter).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#extinction-domain-radius", "explanation_url": "corrections/extinction/#extinction-units", "edi_key": "_extinction.domain_radius" }, { "id": "extinction.mosaic_spread", "name": "mosaic_spread", "category": "extinction", "family": "sc", "units": "rad⁻¹", "description": "Becker-Coppens mosaic spread g of the crystal, the inverse width of its mosaic distribution (larger is narrower; radians to the minus one; extinction types I and mixed; single crystal; a fit parameter).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#extinction-mosaic-spread", "explanation_url": "corrections/extinction/#extinction-units", "edi_key": "_extinction.mosaic_spread" }, { "id": "extinction.crystal_radius", "name": "crystal_radius", "category": "extinction", "family": "sc", "units": "mm", "description": "Radius of the crystal taken as a sphere, which sets each reflection's mean path length through it for the Becker-Coppens secondary extinction (millimetres, as _exptl_crystal.size_rad; every Becker-Coppens type; single crystal; a descriptor, never fitted).", "role": "descriptor", "refinable_metadata": false, "parameter_url": "parameters/#extinction-crystal-radius", "explanation_url": "corrections/extinction/#extinction-units", "edi_key": "_extinction.crystal_radius" }, { "id": "extinction.coefficient", "name": "coefficient", "category": "extinction", "family": "sc", "units": "dimensionless", "description": "Larson's empirical extinction coefficient x, as SHELXL's EXTI: F2calc is multiplied by [1 + 0.001 x F2calc lambda^3 / sin 2theta]^(-1/2) (extinction type larson-isotropic; single crystal; a fit parameter).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#extinction-coefficient", "explanation_url": "corrections/extinction/#eq-larson", "edi_key": "_extinction.coefficient" }, { "id": "extinction.coefficient_11", "name": "coefficient_11", "category": "extinction", "family": "sc", "units": "dimensionless", "description": "The term of h² in Larson's anisotropic extinction tensor x_aniso = x11 h^2 + x22 k^2 + x33 l^2 + x12 hk + x13 hl + x23 kl, which takes the place of 4 x (sin theta/lambda)^2 (FullProf's Ext1; extinction type larson-anisotropic; single crystal; a fit parameter).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#extinction-coefficient-11", "explanation_url": "corrections/extinction/#eq-larson", "edi_key": "_extinction.coefficient_11" }, { "id": "extinction.coefficient_22", "name": "coefficient_22", "category": "extinction", "family": "sc", "units": "dimensionless", "description": "The term of k² in Larson's anisotropic extinction tensor x_aniso = x11 h^2 + x22 k^2 + x33 l^2 + x12 hk + x13 hl + x23 kl, which takes the place of 4 x (sin theta/lambda)^2 (FullProf's Ext2; extinction type larson-anisotropic; single crystal; a fit parameter).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#extinction-coefficient-22", "explanation_url": "corrections/extinction/#eq-larson", "edi_key": "_extinction.coefficient_22" }, { "id": "extinction.coefficient_33", "name": "coefficient_33", "category": "extinction", "family": "sc", "units": "dimensionless", "description": "The term of l² in Larson's anisotropic extinction tensor x_aniso = x11 h^2 + x22 k^2 + x33 l^2 + x12 hk + x13 hl + x23 kl, which takes the place of 4 x (sin theta/lambda)^2 (FullProf's Ext3; extinction type larson-anisotropic; single crystal; a fit parameter).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#extinction-coefficient-33", "explanation_url": "corrections/extinction/#eq-larson", "edi_key": "_extinction.coefficient_33" }, { "id": "extinction.coefficient_12", "name": "coefficient_12", "category": "extinction", "family": "sc", "units": "dimensionless", "description": "The term of hk in Larson's anisotropic extinction tensor x_aniso = x11 h^2 + x22 k^2 + x33 l^2 + x12 hk + x13 hl + x23 kl, which takes the place of 4 x (sin theta/lambda)^2 (FullProf's Ext4; extinction type larson-anisotropic; single crystal; a fit parameter).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#extinction-coefficient-12", "explanation_url": "corrections/extinction/#eq-larson", "edi_key": "_extinction.coefficient_12" }, { "id": "extinction.coefficient_13", "name": "coefficient_13", "category": "extinction", "family": "sc", "units": "dimensionless", "description": "The term of hl in Larson's anisotropic extinction tensor x_aniso = x11 h^2 + x22 k^2 + x33 l^2 + x12 hk + x13 hl + x23 kl, which takes the place of 4 x (sin theta/lambda)^2 (FullProf's Ext5; extinction type larson-anisotropic; single crystal; a fit parameter).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#extinction-coefficient-13", "explanation_url": "corrections/extinction/#eq-larson", "edi_key": "_extinction.coefficient_13" }, { "id": "extinction.coefficient_23", "name": "coefficient_23", "category": "extinction", "family": "sc", "units": "dimensionless", "description": "The term of kl in Larson's anisotropic extinction tensor x_aniso = x11 h^2 + x22 k^2 + x33 l^2 + x12 hk + x13 hl + x23 kl, which takes the place of 4 x (sin theta/lambda)^2 (FullProf's Ext6; extinction type larson-anisotropic; single crystal; a fit parameter).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#extinction-coefficient-23", "explanation_url": "corrections/extinction/#eq-larson", "edi_key": "_extinction.coefficient_23" }, { "id": "preferred_orientation.march_r", "name": "march_r", "category": "preferred_orientation", "family": "cwl", "units": "dimensionless", "description": "March-Dollase coefficient r.", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#preferred-orientation-march-r", "explanation_url": "corrections/orientation/#eq-march-dollase", "edi_key": "_preferred_orientation.march_r" }, { "id": "preferred_orientation.march_random_fract", "name": "march_random_fract", "category": "preferred_orientation", "family": "cwl", "units": "dimensionless", "description": "Random (untextured) fraction mixed with the March-Dollase term.", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#preferred-orientation-march-random-fract", "explanation_url": "corrections/orientation/#eq-march-dollase", "edi_key": "_preferred_orientation.march_random_fract" }, { "id": "linked_structure.scale", "name": "scale", "category": "linked_structure", "family": "", "units": "dimensionless", "description": "Scale factor of one linked structure's (phase's) pattern, the overall pattern scale when there is one structure (dimensionless; linear).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#linked-structure-scale", "explanation_url": "diffraction/#phase-fractions", "edi_key": "_linked_structure.scale" }, { "id": "background.intensity", "name": "intensity", "category": "background", "family": "pd", "units": "intensity units of the pattern", "description": "Line-segment background intensity anchor (dimensionless in the reduced pattern; linear).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#background-intensity", "explanation_url": "background/#eq-line-segment-background", "edi_key": "_background.intensity" }, { "id": "background.position", "name": "position", "category": "background", "family": "pd", "units": "native pattern-axis units (degrees 2θ or µs)", "description": "Background anchor position (TOF, us); a fixed node, not a free Parameter.", "role": "descriptor", "refinable_metadata": false, "parameter_url": "parameters/#background-position", "explanation_url": "background/#eq-line-segment-background", "edi_key": "_background.position" }, { "id": "background.coef", "name": "coef", "category": "background", "family": "pd", "units": "intensity units of the pattern", "description": "Polynomial or Chebyshev background coefficient of the row's order (dimensionless in the reduced pattern; linear).", "role": "model-parameter", "refinable_metadata": true, "parameter_url": "parameters/#background-coef", "explanation_url": "background/#eq-chebyshev-background", "edi_key": "_background.coef" }, { "id": "background.order", "name": "order", "category": "background", "family": "pd", "units": "dimensionless", "description": "Order m of a polynomial or Chebyshev background term (a non-negative integer; a fixed node, not a free Parameter).", "role": "descriptor", "refinable_metadata": false, "parameter_url": "parameters/#background-order", "explanation_url": "background/#eq-chebyshev-background", "edi_key": "_background.order" }, { "id": "background.origin", "name": "origin", "category": "background", "family": "pd", "units": "native pattern-axis units (degrees 2θ or µs)", "description": "Origin of the polynomial background, FullProf Bkpos: the terms are powers of x/origin - 1 (in the pattern's axis units; non-zero).", "role": "descriptor", "refinable_metadata": false, "parameter_url": "parameters/#background-origin", "explanation_url": "background/#eq-polynomial-background", "edi_key": "_background.origin" }, { "id": "background.x_min", "name": "x_min", "category": "background", "family": "pd", "units": "native pattern-axis units (degrees 2θ or µs)", "description": "Lower end of the Chebyshev background's normalisation domain (in the pattern's axis units).", "role": "descriptor", "refinable_metadata": false, "parameter_url": "parameters/#background-x-min", "explanation_url": "background/#eq-chebyshev-background", "edi_key": "_background.x_min" }, { "id": "background.x_max", "name": "x_max", "category": "background", "family": "pd", "units": "native pattern-axis units (degrees 2θ or µs)", "description": "Upper end of the Chebyshev background's normalisation domain (in the pattern's axis units; above x_min).", "role": "descriptor", "refinable_metadata": false, "parameter_url": "parameters/#background-x-max", "explanation_url": "background/#eq-chebyshev-background", "edi_key": "_background.x_max" } ], "assistant_rules": [ "Identify sample form, beam mode, radiation and selected model before selecting an equation.", "Cite the exact explanatory section and equation anchor.", "Do not infer a GUI editor or a Command line option from engine model support.", "Do not describe stored-only items as active or free.", "Use Features for surface-specific availability; planned work is not available functionality.", "If the installed build differs or a topic is absent, say the reference does not establish support and inspect the build instead of inventing behaviour.", "Metadata saying a parameter can be free does not alone prove that a quantity can be freed: check its role, selected model and derived/symmetry restrictions." ] }