Parameters¶
Parameters describe both the sample and the experiment. Changing a cell length moves calculated reflections; changing a scale changes their contribution to intensity; changing a background coefficient changes the signal underneath the peaks.
Look up GUI labels, Edi keys, Python paths and CIF names. The tables below lead to a description of every category and field.
A value and its context¶
A parameter's value needs its name, units and place in the model to be meaningful. Typical groups include:
| Group | Examples | What to check |
|---|---|---|
| Unit cell | Lengths and angles | Units, symmetry and plausible geometry |
| Atom sites | Fractional coordinates and occupancies | Site meaning, symmetry restrictions and composition |
| Displacements | Isotropic or anisotropic displacement parameters | Convention, units and physical interpretation |
| Instrument and profile | Calibration shifts and peak-width terms | Instrument geometry and profile definition |
| Background and scale | Background points or terms, phase scales | Baseline behaviour and how phases contribute |
The project model keeps structure quantities separate from experiment quantities. They may still be correlated in a fit.
Free and fixed¶
A free parameter is allowed to change during fitting. An active fixed parameter contributes to the calculation but keeps the value you supplied. A stored-only field is different: retaining it does not establish a calculation effect. The parameter index identifies the known stored-only fields and model-specific roles.
Review the free set before fitting. Only quantities that can vary independently belong in it. A fit cannot vary a value that describes the setup, such as the crystal radius, one that symmetry or a constraint sets, one the fit's data cannot determine, such as a cell fitted only to single-crystal intensities, or one the calculation has no derivative for yet. A value saved as free that cannot be fitted is loaded as fixed, with a message saying so. Keep the chosen free set with the saved project. Edit the free set in the or . uses the choices saved in the project.
Uncertainties¶
A fitted parameter may have a standard uncertainty. Interpret it together with the measurement uncertainties, the model and correlations with other parameters.
A small standard uncertainty describes precision under the fit's assumptions. It does not remove uncertainty from calibration, sample effects, missing phases, an unsuitable background, or another systematic source.
See fit quality for how parameter uncertainties relate to agreement factors and the residual.
Constraints and symmetry¶
Some values are related by the crystallographic symmetry; others may be linked by a declared constraint. Such values are not independent fitting directions.
For example, a symmetry restriction on a coordinate cannot be treated as an arbitrary free coordinate simply because a table displays it. The application disables the free checkbox on such a value. Inspect the relationship before interpreting how many independently variable quantities the fit has.
Bounds and starting values¶
Use meaningful starting values. A fit begins at the project's current parameter values, and its final state can depend on that starting point.
Model-admissibility limits describe which values the model accepts. They have a different purpose from an optimiser's search bounds. Check the applicable model and interface documentation before treating a displayed range as an editable fitting interval.
When interpreting a constrained or limited value, check the applicable model and fitting settings. A result reaching a permitted limit can be a reason to inspect the starting assumptions, observations and parameter correlations.
For scan analyses, the fitting mode determines whether each dataset starts from the same template values or from the previous fit.
Names in code and files¶
A parameter can have a Python access path, an Edi persistence key, and a scientific CIF report name. These have different jobs. Use the current Python documentation for code and data formats for saved files. The code access path and the saved-file key need not be identical.
Parameter names across interfaces¶
Compare names used in the app, saved Edi projects, Python and CIF. Select a parameter to read its meaning, units and model restrictions.
About these names
GUI names use the application icon patterns. Python paths are checked against the supplied examples; use .value or .free on a parameter. CIF mappings can include EasyDiffraction extensions. A dash means no declared mapping was found; a listed field is not necessarily editable or independently free in every model.
Structure parameters¶
| Parameter or field | GUI name |
|---|---|
| Hermann-Mauguin symbol | name |
| Space-group setting | code |
| Space-group number | number |
| Parameter or field | GUI name |
|---|---|
| Cell length a | |
| Cell length b | |
| Cell length c | |
| Cell angle α | |
| Cell angle β | |
| Cell angle γ |
| Parameter or field | GUI name |
|---|---|
| Type | type |
| Neutron scattering length | b |
| Parameter or field | GUI name |
|---|---|
| Minimum bond distance | minimum distance |
| Bond-distance tolerance | tolerance |
| Parameter or field | GUI name |
|---|---|
| Atom radius model | atoms as |
| Colours | colours |
| Atom scale | atom scale |
| Ellipsoid probability | probability |
| Labels | labels |
| Atoms shown | atoms shown |
| Bonds | bonds |
| Cell | cell |
| Axes | axes |
| Parameter or field | GUI name |
|---|---|
| Symmetry operation | operation |
| Parameter or field | GUI name |
|---|---|
| Source atom site | site |
| Generating symmetry operation | symmetry |
| Fractional x-coordinate | x |
| Fractional y-coordinate | y |
| Fractional z-coordinate | z |
| Cartesian x-coordinate | X |
| Cartesian y-coordinate | Y |
| Cartesian z-coordinate | Z |
| Occupancy | occ |
| Isotropic displacement U | U iso |
| Coincident-atom cluster | cluster |
| Parameter or field | GUI name |
|---|---|
| Atom 1 | atom 1 |
| Atom 2 | atom 2 |
| Site 1 | site 1 |
| Site 2 | site 2 |
| Symmetry 1 | symmetry 1 |
| Symmetry 2 | symmetry 2 |
| Distance | distance |
| Parameter or field | GUI name |
|---|---|
| Coordinate-transform element 11 | M₁₁ |
| Coordinate-transform element 12 | M₁₂ |
| Coordinate-transform element 13 | M₁₃ |
| Coordinate-transform element 21 | M₂₁ |
| Coordinate-transform element 22 | M₂₂ |
| Coordinate-transform element 23 | M₂₃ |
| Coordinate-transform element 31 | M₃₁ |
| Coordinate-transform element 32 | M₃₂ |
| Coordinate-transform element 33 | M₃₃ |
| Axes | axes |
| Parameter or field | Edi name |
|---|---|
| Hermann-Mauguin symbol | _space_group.name_h_m |
| Space-group setting | _space_group.coord_system_code |
| Space-group number | _space_group.it_number |
| Parameter or field | Edi name |
|---|---|
| Cell length a | _cell.length_a |
| Cell length b | _cell.length_b |
| Cell length c | _cell.length_c |
| Cell angle α | _cell.angle_alpha |
| Cell angle β | _cell.angle_beta |
| Cell angle γ | _cell.angle_gamma |
| Parameter or field | Edi name |
|---|---|
| Atom-site identifier | _atom_site.idAlso accepted: _atom_site.label |
| Chemical element | _atom_site.type_symbol |
| Wyckoff position | _atom_site.wyckoff_letter |
| Displacement parameter type | _atom_site.adp_type |
| Fractional x-coordinate | _atom_site.fract_x |
| Fractional y-coordinate | _atom_site.fract_y |
| Fractional z-coordinate | _atom_site.fract_z |
| Occupancy | _atom_site.occupancy |
| Isotropic or equivalent displacement | _atom_site.adp_iso |
| Parameter or field | Edi name |
|---|---|
| Anisotropic atom-site identifier | _atom_site_aniso.idAlso accepted: _atom_site_aniso.label |
| Displacement tensor component 11 | _atom_site_aniso.adp_11 |
| Displacement tensor component 22 | _atom_site_aniso.adp_22 |
| Displacement tensor component 33 | _atom_site_aniso.adp_33 |
| Displacement tensor component 12 | _atom_site_aniso.adp_12 |
| Displacement tensor component 13 | _atom_site_aniso.adp_13 |
| Displacement tensor component 23 | _atom_site_aniso.adp_23 |
| Parameter or field | Edi name |
|---|---|
| Type | _scattering_length.type_symbol |
| Neutron scattering length | _scattering_length.length_fm |
| Parameter or field | Edi name |
|---|---|
| Minimum bond distance | _geom.min_bond_distance_cutoff |
| Bond-distance tolerance | _geom.bond_distance_inc |
| Parameter or field | Edi name |
|---|---|
| Atom radius model | _structure_view.atom_view |
| Colours | _structure_view.colour_scheme |
| Atom scale | _structure_view.atom_scale |
| Ellipsoid probability | _structure_view.adp_probability |
| Labels | _structure_view.labels |
| Atoms shown | _structure_view.atoms |
| Bonds | _structure_view.bonds |
| Cell | _structure_view.cell |
| Axes | _structure_view.axes |
| Parameter or field | Edi name |
|---|---|
| Symmetry operation | _space_group_symop.operation_xyz |
| Parameter or field | Edi name |
|---|---|
| Source atom site | _expanded_atom_site.atom_site_id |
| Generating symmetry operation | _expanded_atom_site.site_symmetry |
| Fractional x-coordinate | _expanded_atom_site.fract_x |
| Fractional y-coordinate | _expanded_atom_site.fract_y |
| Fractional z-coordinate | _expanded_atom_site.fract_z |
| Cartesian x-coordinate | _expanded_atom_site.cartn_x |
| Cartesian y-coordinate | _expanded_atom_site.cartn_y |
| Cartesian z-coordinate | _expanded_atom_site.cartn_z |
| Occupancy | _expanded_atom_site.occupancy |
| Isotropic displacement U | _expanded_atom_site.u_iso |
| Coincident-atom cluster | _expanded_atom_site.cluster_id |
| Parameter or field | Edi name |
|---|---|
| Atom 1 | _geom_bond.expanded_atom_site_id_1 |
| Atom 2 | _geom_bond.expanded_atom_site_id_2 |
| Site 1 | _geom_bond.atom_site_label_1 |
| Site 2 | _geom_bond.atom_site_label_2 |
| Symmetry 1 | _geom_bond.site_symmetry_1 |
| Symmetry 2 | _geom_bond.site_symmetry_2 |
| Distance | _geom_bond.distance |
| Parameter or field | Edi name |
|---|---|
| Coordinate-transform element 11 | _atom_sites_cartn_transform.mat_11 |
| Coordinate-transform element 12 | _atom_sites_cartn_transform.mat_12 |
| Coordinate-transform element 13 | _atom_sites_cartn_transform.mat_13 |
| Coordinate-transform element 21 | _atom_sites_cartn_transform.mat_21 |
| Coordinate-transform element 22 | _atom_sites_cartn_transform.mat_22 |
| Coordinate-transform element 23 | _atom_sites_cartn_transform.mat_23 |
| Coordinate-transform element 31 | _atom_sites_cartn_transform.mat_31 |
| Coordinate-transform element 32 | _atom_sites_cartn_transform.mat_32 |
| Coordinate-transform element 33 | _atom_sites_cartn_transform.mat_33 |
| Axes | _atom_sites_cartn_transform.axes |
| Parameter or field | Python name |
|---|---|
| Hermann-Mauguin symbol | project.structures[0].space_group.name_h_m |
| Space-group setting | project.structures[0].space_group.coord_system_code |
| Space-group number | project.structures[0].space_group.it_number |
| Parameter or field | Python name |
|---|---|
| Cell length a | project.structures[0].cell.length_a |
| Cell length b | project.structures[0].cell.length_b |
| Cell length c | project.structures[0].cell.length_c |
| Cell angle α | project.structures[0].cell.angle_alpha |
| Cell angle β | project.structures[0].cell.angle_beta |
| Cell angle γ | project.structures[0].cell.angle_gamma |
| Parameter or field | Python name |
|---|---|
| Atom-site identifier | project.structures[0].atom_sites[0].id |
| Chemical element | project.structures[0].atom_sites[0].type_symbol |
| Wyckoff position | project.structures[0].atom_sites[0].wyckoff_letter |
| Displacement parameter type | project.structures[0].atom_sites[0].adp_type |
| Fractional x-coordinate | project.structures[0].atom_sites[0].fract_x |
| Fractional y-coordinate | project.structures[0].atom_sites[0].fract_y |
| Fractional z-coordinate | project.structures[0].atom_sites[0].fract_z |
| Occupancy | project.structures[0].atom_sites[0].occupancy |
| Isotropic or equivalent displacement | project.structures[0].atom_sites[0].adp_iso |
| Parameter or field | Python name |
|---|---|
| Anisotropic atom-site identifier | project.structures[0].atom_site_aniso[0].id |
| Displacement tensor component 11 | project.structures[0].atom_site_aniso[0].adp_11 |
| Displacement tensor component 22 | project.structures[0].atom_site_aniso[0].adp_22 |
| Displacement tensor component 33 | project.structures[0].atom_site_aniso[0].adp_33 |
| Displacement tensor component 12 | project.structures[0].atom_site_aniso[0].adp_12 |
| Displacement tensor component 13 | project.structures[0].atom_site_aniso[0].adp_13 |
| Displacement tensor component 23 | project.structures[0].atom_site_aniso[0].adp_23 |
| Parameter or field | Python name |
|---|---|
| Type | — |
| Neutron scattering length | — |
| Parameter or field | Python name |
|---|---|
| Minimum bond distance | project.structures[0].geom.min_bond_distance_cutoff |
| Bond-distance tolerance | project.structures[0].geom.bond_distance_inc |
| Parameter or field | Python name |
|---|---|
| Atom radius model | — |
| Colours | — |
| Atom scale | — |
| Ellipsoid probability | — |
| Labels | — |
| Atoms shown | — |
| Bonds | — |
| Cell | — |
| Axes | — |
| Parameter or field | Python name |
|---|---|
| Symmetry operation | — |
| Parameter or field | Python name |
|---|---|
| Source atom site | — |
| Generating symmetry operation | — |
| Fractional x-coordinate | — |
| Fractional y-coordinate | — |
| Fractional z-coordinate | — |
| Cartesian x-coordinate | — |
| Cartesian y-coordinate | — |
| Cartesian z-coordinate | — |
| Occupancy | — |
| Isotropic displacement U | — |
| Coincident-atom cluster | — |
| Parameter or field | Python name |
|---|---|
| Atom 1 | — |
| Atom 2 | — |
| Site 1 | — |
| Site 2 | — |
| Symmetry 1 | — |
| Symmetry 2 | — |
| Distance | — |
| Parameter or field | CIF name |
|---|---|
| Hermann-Mauguin symbol | _space_group.name_H-M_altAccepted aliases_space_group_name_H-M_alt_symmetry.space_group_name_H-M_symmetry_space_group_name_H-M |
| Space-group setting | _space_group.IT_coordinate_system_codeAccepted aliases_space_group_IT_coordinate_system_code_symmetry.IT_coordinate_system_code_symmetry_IT_coordinate_system_code |
| Space-group number | _space_group.IT_numberAccepted aliases_space_group_IT_number_symmetry.Int_Tables_number_symmetry_Int_Tables_number |
| Parameter or field | CIF name |
|---|---|
| Cell length a | _cell.length_aAccepted aliases_cell_length_a |
| Cell length b | _cell.length_bAccepted aliases_cell_length_b |
| Cell length c | _cell.length_cAccepted aliases_cell_length_c |
| Cell angle α | _cell.angle_alphaAccepted aliases_cell_angle_alpha |
| Cell angle β | _cell.angle_betaAccepted aliases_cell_angle_beta |
| Cell angle γ | _cell.angle_gammaAccepted aliases_cell_angle_gamma |
| Parameter or field | CIF name |
|---|---|
| Atom-site identifier | _atom_site.labelAccepted aliases_atom_site_label_atom_site.id |
| Chemical element | _atom_site.type_symbolAccepted aliases_atom_site_type_symbol |
| Wyckoff position | _atom_site.Wyckoff_symbolAccepted aliases_atom_site_Wyckoff_symbol_atom_site.Wyckoff_letter |
| Displacement parameter type | _atom_site.ADP_typeAccepted aliases_atom_site_ADP_type_atom_site_thermal_displace_type_atom_site.thermal_displace_type |
| Fractional x-coordinate | _atom_site.fract_xAccepted aliases_atom_site_fract_x |
| Fractional y-coordinate | _atom_site.fract_yAccepted aliases_atom_site_fract_y |
| Fractional z-coordinate | _atom_site.fract_zAccepted aliases_atom_site_fract_z |
| Occupancy | _atom_site.occupancyAccepted aliases_atom_site_occupancy |
| Isotropic or equivalent displacement | Biso: _atom_site.B_iso_or_equivUiso: _atom_site.U_iso_or_equivBani: _atom_site.B_iso_or_equivUani: _atom_site.U_iso_or_equivbeta: _atom_site.B_iso_or_equivAccepted aliases_atom_site_B_iso_or_equiv_atom_site_U_iso_or_equiv |
| Parameter or field | CIF name |
|---|---|
| Anisotropic atom-site identifier | _atom_site_aniso.labelAccepted aliases_atom_site_aniso_label_atom_site_anisotrop.id |
| Displacement tensor component 11 | Uani: _atom_site_aniso.U_11Bani: _atom_site_aniso.B_11beta: _atom_site_aniso.beta_11Accepted aliases_atom_site_aniso_B_11_atom_site.aniso_B[1][1]_atom_site_anisotrop.B[1][1]_atom_site_aniso_U_11_atom_site.aniso_U[1][1]_atom_site_anisotrop.U[1][1]_atom_site_aniso_beta_11 |
| Displacement tensor component 22 | Uani: _atom_site_aniso.U_22Bani: _atom_site_aniso.B_22beta: _atom_site_aniso.beta_22Accepted aliases_atom_site_aniso_B_22_atom_site.aniso_B[2][2]_atom_site_anisotrop.B[2][2]_atom_site_aniso_U_22_atom_site.aniso_U[2][2]_atom_site_anisotrop.U[2][2]_atom_site_aniso_beta_22 |
| Displacement tensor component 33 | Uani: _atom_site_aniso.U_33Bani: _atom_site_aniso.B_33beta: _atom_site_aniso.beta_33Accepted aliases_atom_site_aniso_B_33_atom_site.aniso_B[3][3]_atom_site_anisotrop.B[3][3]_atom_site_aniso_U_33_atom_site.aniso_U[3][3]_atom_site_anisotrop.U[3][3]_atom_site_aniso_beta_33 |
| Displacement tensor component 12 | Uani: _atom_site_aniso.U_12Bani: _atom_site_aniso.B_12beta: _atom_site_aniso.beta_12Accepted aliases_atom_site_aniso_B_12_atom_site.aniso_B[1][2]_atom_site_anisotrop.B[1][2]_atom_site_aniso_U_12_atom_site.aniso_U[1][2]_atom_site_anisotrop.U[1][2]_atom_site_aniso_beta_12 |
| Displacement tensor component 13 | Uani: _atom_site_aniso.U_13Bani: _atom_site_aniso.B_13beta: _atom_site_aniso.beta_13Accepted aliases_atom_site_aniso_B_13_atom_site.aniso_B[1][3]_atom_site_anisotrop.B[1][3]_atom_site_aniso_U_13_atom_site.aniso_U[1][3]_atom_site_anisotrop.U[1][3]_atom_site_aniso_beta_13 |
| Displacement tensor component 23 | Uani: _atom_site_aniso.U_23Bani: _atom_site_aniso.B_23beta: _atom_site_aniso.beta_23Accepted aliases_atom_site_aniso_B_23_atom_site.aniso_B[2][3]_atom_site_anisotrop.B[2][3]_atom_site_aniso_U_23_atom_site.aniso_U[2][3]_atom_site_anisotrop.U[2][3]_atom_site_aniso_beta_23 |
| Parameter or field | CIF name |
|---|---|
| Type | _edi_scattering_length.type_symbol |
| Neutron scattering length | _edi_scattering_length.length_fm |
| Parameter or field | CIF name |
|---|---|
| Minimum bond distance | _geom.min_bond_distance_cutoff |
| Bond-distance tolerance | _geom.bond_distance_incr |
| Parameter or field | CIF name |
|---|---|
| Atom radius model | _edi_structure_view.atom_view |
| Colours | _edi_structure_view.colour_scheme |
| Atom scale | _edi_structure_view.atom_scale |
| Ellipsoid probability | _edi_structure_view.adp_probability |
| Labels | _edi_structure_view.labels |
| Atoms shown | _edi_structure_view.atoms |
| Bonds | _edi_structure_view.bonds |
| Cell | _edi_structure_view.cell |
| Axes | _edi_structure_view.axes |
| Parameter or field | CIF name |
|---|---|
| Symmetry operation | _space_group_symop.operation_xyzAccepted aliases_space_group_symop_operation_xyz_symmetry_equiv.pos_as_xyz_symmetry_equiv_pos_as_xyz |
| Parameter or field | CIF name |
|---|---|
| Source atom site | _edi_expanded_atom_site.atom_site_id |
| Generating symmetry operation | _edi_expanded_atom_site.site_symmetry |
| Fractional x-coordinate | _edi_expanded_atom_site.fract_x |
| Fractional y-coordinate | _edi_expanded_atom_site.fract_y |
| Fractional z-coordinate | _edi_expanded_atom_site.fract_z |
| Cartesian x-coordinate | _edi_expanded_atom_site.cartn_x |
| Cartesian y-coordinate | _edi_expanded_atom_site.cartn_y |
| Cartesian z-coordinate | _edi_expanded_atom_site.cartn_z |
| Occupancy | _edi_expanded_atom_site.occupancy |
| Isotropic displacement U | _edi_expanded_atom_site.u_iso |
| Coincident-atom cluster | _edi_expanded_atom_site.cluster_id |
| Parameter or field | CIF name |
|---|---|
| Atom 1 | _edi_geom_bond.expanded_atom_site_id_1 |
| Atom 2 | _edi_geom_bond.expanded_atom_site_id_2 |
| Site 1 | _geom_bond.atom_site_label_1Accepted aliases_geom_bond_atom_site_label_1_geom_bond.atom_site_id_1 |
| Site 2 | _geom_bond.atom_site_label_2Accepted aliases_geom_bond_atom_site_label_2_geom_bond.atom_site_id_2 |
| Symmetry 1 | _geom_bond.site_symmetry_1Accepted aliases_geom_bond_site_symmetry_1 |
| Symmetry 2 | _geom_bond.site_symmetry_2Accepted aliases_geom_bond_site_symmetry_2 |
| Distance | _geom_bond.distanceAccepted aliases_geom_bond_distance_geom_bond.dist |
| Parameter or field | CIF name |
|---|---|
| Coordinate-transform element 11 | _atom_sites_Cartn_transform.mat_11Accepted aliases_atom_sites_Cartn_tran_matrix_11_atom_sites.Cartn_transf_matrix[1][1] |
| Coordinate-transform element 12 | _atom_sites_Cartn_transform.mat_12Accepted aliases_atom_sites_Cartn_tran_matrix_12_atom_sites.Cartn_transf_matrix[1][2] |
| Coordinate-transform element 13 | _atom_sites_Cartn_transform.mat_13Accepted aliases_atom_sites_Cartn_tran_matrix_13_atom_sites.Cartn_transf_matrix[1][3] |
| Coordinate-transform element 21 | _atom_sites_Cartn_transform.mat_21Accepted aliases_atom_sites_Cartn_tran_matrix_21_atom_sites.Cartn_transf_matrix[2][1] |
| Coordinate-transform element 22 | _atom_sites_Cartn_transform.mat_22Accepted aliases_atom_sites_Cartn_tran_matrix_22_atom_sites.Cartn_transf_matrix[2][2] |
| Coordinate-transform element 23 | _atom_sites_Cartn_transform.mat_23Accepted aliases_atom_sites_Cartn_tran_matrix_23_atom_sites.Cartn_transf_matrix[2][3] |
| Coordinate-transform element 31 | _atom_sites_Cartn_transform.mat_31Accepted aliases_atom_sites_Cartn_tran_matrix_31_atom_sites.Cartn_transf_matrix[3][1] |
| Coordinate-transform element 32 | _atom_sites_Cartn_transform.mat_32Accepted aliases_atom_sites_Cartn_tran_matrix_32_atom_sites.Cartn_transf_matrix[3][2] |
| Coordinate-transform element 33 | _atom_sites_Cartn_transform.mat_33Accepted aliases_atom_sites_Cartn_tran_matrix_33_atom_sites.Cartn_transf_matrix[3][3] |
| Axes | _atom_sites_Cartn_transform.axesAccepted aliases_atom_sites_Cartn_transform_axes_atom_sites.Cartn_transform_axes |
Experiment parameters¶
| Parameter or field | GUI name |
|---|---|
| Beam mode | beam mode |
| Sample form | sample form |
| Probe | probe |
| Scattering type | scattering type |
| Dimensionality | dimensionality |
| Polarisation | polarisation |
| Parameter or field | GUI name |
|---|---|
| Min | min |
| Max | max |
| Step | step |
| Scattering angle | 2θ |
| Min | min |
| Max | max |
| Step | step |
| Time of flight | TOF |
| Parameter or field | GUI name |
|---|---|
| Estimation mode | estimation mode |
| Method | method |
| Peak width | peak width |
| Smoothness | smoothness |
| Number of background anchors | points |
| Background thinning tolerance | tolerance |
| Anchors within peaks | points in peaks |
| Calculated-peak treatment | calculated peaks |
| Max terms | max terms |
| Inputs digest | inputs digest |
| Points digest | points digest |
| Parameter or field | GUI name |
|---|---|
| TOF offset | |
| TOF linear | |
| TOF quadratic | |
| TOF reciprocal | |
| Zero-point angular offset | |
| Wavelength | |
| Sample displacement | |
| Sample transparency | |
| Polarization coefficient | |
| Monochromator 2θ | |
| Secondary wavelength | |
| Secondary-to-primary intensity ratio | |
| Instrument | instrument |
| Facility | facility |
| 2θ bank | 2θ bank |
| Parameter or field | GUI name |
|---|---|
| Id | id |
| Start | start |
| End | end |
| Parameter or field | GUI name |
|---|---|
| Domain radius | |
| Mosaic spread | |
| Crystal radius | |
| Extinction coefficient | |
| X11 | |
| X22 | |
| X33 | |
| X12 | |
| X13 | |
| X23 | |
| Type | type |
| Mosaic distribution | mosaic distribution |
| Parameter or field | GUI name |
|---|---|
| Scale | |
| Structure | structure |
| Enabled | enabled |
| Phase mass fraction | weight fraction |
| Parameter or field | GUI name |
|---|---|
| ABSCOR1 | |
| ABSCOR2 | |
| ΜR | |
| Type | type |
| Parameter or field | GUI name |
|---|---|
| March-Dollase coefficient | |
| Randomly oriented fraction | |
| Structure | structure |
| Miller index h | h |
| Miller index k | k |
| Miller index l | l |
| Parameter or field | GUI name |
|---|---|
| Observed-reflection threshold | observed above (su) |
| On | on |
| Threshold | threshold |
| Parameter or field | GUI name |
|---|---|
| X-ray form factors | X-ray form factors |
| X-ray dispersion | X-ray dispersion |
| Neutron scattering lengths | neutron scattering lengths |
| Parameter or field | GUI name |
|---|---|
| Measured-data filename | data file |
| Parameter or field | GUI name |
|---|---|
| Scattering angle | 2θ |
| Time of flight | TOF |
| Measured intensity | meas |
| Measured intensity uncertainty | s.u. |
| Interplanar spacing | d |
| Calculated intensity | calc |
| Background intensity | bkg |
| Calculation status | status |
| Parameter or field | GUI name |
|---|---|
| Point | point |
| Parameter or field | GUI name |
|---|---|
| Structure order | structure order |
| Parameter or field | GUI name |
|---|---|
| Structure calc | structure calc |
| Parameter or field | GUI name |
|---|---|
| Structure | structure |
| Interplanar spacing | d |
| Sin θ/λ | sin θ/λ |
| Miller index h | h |
| Miller index k | k |
| Miller index l | l |
| F calc | F calc |
| F meas | F meas |
| F² calc | F² calc |
| Measured intensity | F² meas |
| Measured intensity uncertainty | s.u. |
| Calculated intensity | F² calc |
| Λ | λ |
| Scattering angle | 2θ |
| Time of flight | TOF |
| Parameter or field | Edi name |
|---|---|
| Beam mode | _experiment_type.beam_mode |
| Sample form | _experiment_type.sample_form |
| Probe | _experiment_type.radiation_probe |
| Scattering type | _experiment_type.scattering_type |
| Dimensionality | _experiment_type.dimensionality |
| Polarisation | _experiment_type.polarisation |
| Parameter or field | Edi name |
|---|---|
| Min | _data_range.two_theta_min |
| Max | _data_range.two_theta_max |
| Step | _data_range.two_theta_step |
| Scattering angle | _data_range.two_theta |
| Min | _data_range.time_of_flight_min |
| Max | _data_range.time_of_flight_max |
| Step | _data_range.time_of_flight_step |
| Time of flight | _data_range.time_of_flight |
| Parameter or field | Edi name |
|---|---|
| Background anchor intensity | _background.intensity |
| Background anchor position | _background.position |
| Background coefficient | _background.coef |
| Background term order | _background.order |
| Polynomial background origin | _background.origin |
| Chebyshev domain minimum | _background.x_min |
| Chebyshev domain maximum | _background.x_max |
| Background model | _background.type |
| Background row identifier | _background.id |
| Parameter or field | Edi name |
|---|---|
| Estimation mode | _background_estimate.mode |
| Method | _background_estimate.method |
| Peak width | _background_estimate.width |
| Smoothness | _background_estimate.smoothness |
| Number of background anchors | _background_estimate.n_points |
| Background thinning tolerance | _background_estimate.tolerance |
| Anchors within peaks | _background_estimate.in_peaks |
| Calculated-peak treatment | _background_estimate.use_model |
| Max terms | _background_estimate.max_terms |
| Inputs digest | _background_estimate.inputs_digest |
| Points digest | _background_estimate.points_digest |
| Parameter or field | Edi name |
|---|---|
| TOF offset | _instrument.calib_d_to_tof_offset |
| TOF linear | _instrument.calib_d_to_tof_linear |
| TOF quadratic | _instrument.calib_d_to_tof_quadratic |
| TOF reciprocal | _instrument.calib_d_to_tof_reciprocal |
| Zero-point angular offset | _instrument.calib_twotheta_offset |
| Wavelength | _instrument.setup_wavelength |
| Sample displacement | _instrument.calib_sample_displacement |
| Sample transparency | _instrument.calib_sample_transparency |
| Polarization coefficient | _instrument.setup_polarization_coefficient |
| Monochromator 2θ | _instrument.setup_monochromator_twotheta |
| Secondary wavelength | _instrument.setup_wavelength_2 |
| Secondary-to-primary intensity ratio | _instrument.setup_wavelength_2_to_1_ratio |
| Instrument | _instrument.name |
| Facility | _instrument.facility |
| 2θ bank | _instrument.setup_twotheta_bank |
| Parameter or field | Edi name |
|---|---|
| Id | _excluded_region.id |
| Start | _excluded_region.start |
| End | _excluded_region.end |
| Parameter or field | Edi name |
|---|---|
| Domain radius | _extinction.domain_radius |
| Mosaic spread | _extinction.mosaic_spread |
| Crystal radius | _extinction.crystal_radius |
| Extinction coefficient | _extinction.coefficient |
| X11 | _extinction.coefficient_11 |
| X22 | _extinction.coefficient_22 |
| X33 | _extinction.coefficient_33 |
| X12 | _extinction.coefficient_12 |
| X13 | _extinction.coefficient_13 |
| X23 | _extinction.coefficient_23 |
| Type | _extinction.type |
| Mosaic distribution | _extinction.mosaic_distribution |
| Parameter or field | Edi name |
|---|---|
| Scale | _linked_structure.scaleAlso accepted: _scale.value |
| Structure | _linked_structure.structure_id |
| Enabled | _linked_structure.enabled |
| Phase mass fraction | _linked_structure.weight_fraction |
| Parameter or field | Edi name |
|---|---|
| ABSCOR1 | _absorption.abscor1 |
| ABSCOR2 | _absorption.abscor2 |
| ΜR | _absorption.mu_r |
| Type | _absorption.type |
| Parameter or field | Edi name |
|---|---|
| March-Dollase coefficient | _preferred_orientation.march_r |
| Randomly oriented fraction | _preferred_orientation.march_random_fract |
| Structure | _preferred_orientation.structure_id |
| Miller index h | _preferred_orientation.index_h |
| Miller index k | _preferred_orientation.index_k |
| Miller index l | _preferred_orientation.index_l |
| Parameter or field | Edi name |
|---|---|
| Observed-reflection threshold | _reflns.threshold_sigma |
| On | _reflns.threshold_basis |
| Threshold | _reflns.threshold_expression |
| Parameter or field | Edi name |
|---|---|
| X-ray form factors | _scattering_source.xray_form_factor |
| X-ray dispersion | _scattering_source.xray_dispersion |
| Neutron scattering lengths | _scattering_source.neutron_scattering_length |
| Parameter or field | Edi name |
|---|---|
| Measured-data filename | _data_source.file_name |
| Parameter or field | Edi name |
|---|---|
| Scattering angle | _data.two_theta |
| Time of flight | _data.time_of_flight |
| Measured intensity | _data.intensity_meas |
| Measured intensity uncertainty | _data.intensity_meas_su |
| Interplanar spacing | _data.d_spacing |
| Calculated intensity | _data.intensity_calc |
| Background intensity | _data.intensity_bkg |
| Calculation status | _data.calc_status |
| Parameter or field | Edi name |
|---|---|
| Point | _data_calc.point_id |
| Parameter or field | Edi name |
|---|---|
| Structure order | _pd_calc_overall.component_presentation_order |
| Parameter or field | Edi name |
|---|---|
| Structure calc | _pd_calc.component_intensities_net |
| Parameter or field | Edi name |
|---|---|
| Structure | _refln.structure_id |
| Interplanar spacing | _refln.d_spacing |
| Sin θ/λ | _refln.sin_theta_over_lambda |
| Miller index h | _refln.index_h |
| Miller index k | _refln.index_k |
| Miller index l | _refln.index_l |
| F calc | _refln.f_calc |
| F meas | _refln.f_meas |
| F² calc | _refln.f_squared_calc |
| Measured intensity | _refln.intensity_meas |
| Measured intensity uncertainty | _refln.intensity_meas_su |
| Calculated intensity | _refln.intensity_calc |
| Λ | _refln.wavelength |
| Scattering angle | _refln.two_theta |
| Time of flight | _refln.time_of_flight |
| Parameter or field | Python name |
|---|---|
| Beam mode | project.experiments[0].experiment_type.beam_mode |
| Sample form | project.experiments[0].experiment_type.sample_form |
| Probe | project.experiments[0].experiment_type.radiation_probe |
| Scattering type | project.experiments[0].experiment_type.scattering_type |
| Dimensionality | project.experiments[0].experiment_type.dimensionality |
| Polarisation | project.experiments[0].experiment_type.polarisation |
| Parameter or field | Python name |
|---|---|
| Min | — |
| Max | — |
| Step | — |
| Scattering angle | — |
| Min | — |
| Max | — |
| Step | — |
| Time of flight | — |
| Parameter or field | Python name |
|---|---|
| Background anchor intensity | project.experiments[0].background[0].intensity |
| Background anchor position | project.experiments[0].background[0].position |
| Background coefficient | — |
| Background term order | — |
| Polynomial background origin | project.experiments[0].background_origin |
| Chebyshev domain minimum | project.experiments[0].background_x_min |
| Chebyshev domain maximum | project.experiments[0].background_x_max |
| Background model | project.experiments[0].background_type |
| Background row identifier | project.experiments[0].background[0].id |
| Parameter or field | Python name |
|---|---|
| Estimation mode | — |
| Method | — |
| Peak width | — |
| Smoothness | — |
| Number of background anchors | — |
| Background thinning tolerance | — |
| Anchors within peaks | — |
| Calculated-peak treatment | — |
| Max terms | — |
| Inputs digest | — |
| Points digest | — |
| Parameter or field | Python name |
|---|---|
| TOF offset | project.experiments[0].instrument.calib_d_to_tof_offset |
| TOF linear | project.experiments[0].instrument.calib_d_to_tof_linear |
| TOF quadratic | project.experiments[0].instrument.calib_d_to_tof_quadratic |
| TOF reciprocal | project.experiments[0].instrument.calib_d_to_tof_reciprocal |
| Zero-point angular offset | project.experiments[0].instrument.calib_twotheta_offset |
| Wavelength | project.experiments[0].instrument.setup_wavelength |
| Sample displacement | project.experiments[0].instrument.calib_sample_displacement |
| Sample transparency | project.experiments[0].instrument.calib_sample_transparency |
| Polarization coefficient | project.experiments[0].instrument.setup_polarization_coefficient |
| Monochromator 2θ | project.experiments[0].instrument.setup_monochromator_twotheta |
| Secondary wavelength | project.experiments[0].instrument.setup_wavelength_2 |
| Secondary-to-primary intensity ratio | project.experiments[0].instrument.setup_wavelength_2_to_1_ratio |
| Instrument | project.experiments[0].instrument.name |
| Facility | project.experiments[0].instrument.facility |
| 2θ bank | project.experiments[0].instrument.setup_twotheta_bank |
| Parameter or field | Python name |
|---|---|
| Exponential rise coefficient α₀ | project.experiments[0].peak.rise_alpha_0 |
| Exponential rise coefficient α₁ | project.experiments[0].peak.rise_alpha_1 |
| Exponential decay coefficient β₀ | project.experiments[0].peak.decay_beta_0 |
| Exponential decay coefficient β₁ | project.experiments[0].peak.decay_beta_1 |
| Gaussian broadening σ₀² | project.experiments[0].peak.broad_gauss_sigma_0 |
| Gaussian broadening σ₁² | project.experiments[0].peak.broad_gauss_sigma_1 |
| Gaussian broadening σ₂² | project.experiments[0].peak.broad_gauss_sigma_2 |
| Gaussian broadening size G | project.experiments[0].peak.broad_gauss_size |
| Gaussian broadening strain G | project.experiments[0].peak.broad_gauss_strain |
| Lorentzian broadening γ₀ | project.experiments[0].peak.broad_lorentz_gamma_0 |
| Lorentzian broadening γ₁ | project.experiments[0].peak.broad_lorentz_gamma_1 |
| Lorentzian broadening γ₂ | project.experiments[0].peak.broad_lorentz_gamma_2 |
| Lorentzian broadening size L | project.experiments[0].peak.broad_lorentz_size |
| Lorentzian broadening strain L | project.experiments[0].peak.broad_lorentz_strain |
| Gaussian broadening U | project.experiments[0].peak.broad_gauss_u |
| Gaussian broadening V | project.experiments[0].peak.broad_gauss_v |
| Gaussian broadening W | project.experiments[0].peak.broad_gauss_w |
| Lorentzian broadening X | project.experiments[0].peak.broad_lorentz_x |
| Lorentzian broadening Y | project.experiments[0].peak.broad_lorentz_y |
| Pseudo-Voigt mixing intercept | project.experiments[0].peak.mixing_eta_0 |
| Pseudo-Voigt mixing slope | project.experiments[0].peak.mixing_eta_1 |
| FCJ asymmetry S/L | project.experiments[0].peak.asym_fcj_1 |
| FCJ asymmetry D/L | project.experiments[0].peak.asym_fcj_2 |
| Bérar-Baldinozzi asymmetry A₀ | project.experiments[0].peak.asym_beba_a0 |
| Bérar-Baldinozzi asymmetry B₀ | project.experiments[0].peak.asym_beba_b0 |
| Bérar-Baldinozzi asymmetry A₁ | project.experiments[0].peak.asym_beba_a1 |
| Bérar-Baldinozzi asymmetry B₁ | project.experiments[0].peak.asym_beba_b1 |
| Bérar-Baldinozzi asymmetry AsyLim | project.experiments[0].peak.asym_beba_limit |
| Profile | project.experiments[0].peak.type |
| Peak calculation cutoff | project.experiments[0].peak.cutoff_fwhm |
| Parameter or field | Python name |
|---|---|
| Id | — |
| Start | — |
| End | — |
| Parameter or field | Python name |
|---|---|
| Domain radius | — |
| Mosaic spread | — |
| Crystal radius | — |
| Extinction coefficient | — |
| X11 | — |
| X22 | — |
| X33 | — |
| X12 | — |
| X13 | — |
| X23 | — |
| Type | — |
| Mosaic distribution | — |
| Parameter or field | Python name |
|---|---|
| Scale | project.experiments[0].linked_structures[0].scale |
| Structure | project.experiments[0].linked_structures[0].structure_id |
| Enabled | project.experiments[0].linked_structures[0].enabled |
| Phase mass fraction | — |
| Parameter or field | Python name |
|---|---|
| ABSCOR1 | project.experiments[0].absorption.abscor1 |
| ABSCOR2 | project.experiments[0].absorption.abscor2 |
| ΜR | project.experiments[0].absorption.mu_r |
| Type | project.experiments[0].absorption.type |
| Parameter or field | Python name |
|---|---|
| March-Dollase coefficient | — |
| Randomly oriented fraction | — |
| Structure | — |
| Miller index h | — |
| Miller index k | — |
| Miller index l | — |
| Parameter or field | Python name |
|---|---|
| Observed-reflection threshold | — |
| On | — |
| Threshold | — |
| Parameter or field | Python name |
|---|---|
| X-ray form factors | — |
| X-ray dispersion | — |
| Neutron scattering lengths | — |
| Parameter or field | Python name |
|---|---|
| Measured-data filename | — |
| Parameter or field | Python name |
|---|---|
| Scattering angle | — |
| Time of flight | — |
| Measured intensity | — |
| Measured intensity uncertainty | — |
| Interplanar spacing | — |
| Calculated intensity | — |
| Background intensity | — |
| Calculation status | — |
| Parameter or field | Python name |
|---|---|
| Point | — |
| Parameter or field | Python name |
|---|---|
| Structure order | — |
| Parameter or field | Python name |
|---|---|
| Structure calc | — |
| Parameter or field | Python name |
|---|---|
| Structure | — |
| Interplanar spacing | — |
| Sin θ/λ | — |
| Miller index h | — |
| Miller index k | — |
| Miller index l | — |
| F calc | — |
| F meas | — |
| F² calc | — |
| Measured intensity | — |
| Measured intensity uncertainty | — |
| Calculated intensity | — |
| Λ | — |
| Scattering angle | — |
| Time of flight | — |
| Parameter or field | CIF name |
|---|---|
| Beam mode | _edi_experiment_type.beam_modeAccepted aliases_easydiffraction_experiment_type.beam_mode_expt_type.beam_mode |
| Sample form | _edi_experiment_type.sample_formAccepted aliases_easydiffraction_experiment_type.sample_form_expt_type.sample_form |
| Probe | _diffrn_radiation.probeAccepted aliases_diffrn_radiation_probe_easydiffraction_experiment_type.radiation_probe_expt_type.radiation_probe |
| Scattering type | _edi_experiment_type.scattering_typeAccepted aliases_easydiffraction_experiment_type.scattering_type_expt_type.scattering_type |
| Dimensionality | _edi_experiment_type.dimensionality |
| Polarisation | _edi_experiment_type.polarisation |
| Parameter or field | CIF name |
|---|---|
| Min | _pd_meas.2theta_range_minAccepted aliases_pd_meas_2theta_range_min |
| Max | _pd_meas.2theta_range_maxAccepted aliases_pd_meas_2theta_range_max |
| Step | _pd_meas.2theta_range_incAccepted aliases_pd_meas_2theta_range_inc |
| Scattering angle | _edi_data_range.two_theta |
| Min | _edi_data_range.time_of_flight_minAccepted aliases_pd_meas.time_of_flight_range_min |
| Max | _edi_data_range.time_of_flight_maxAccepted aliases_pd_meas.time_of_flight_range_max |
| Step | _edi_data_range.time_of_flight_step |
| Time of flight | _edi_data_range.time_of_flight |
| Parameter or field | CIF name |
|---|---|
| Background anchor intensity | _pd_background.line_segment_intensityAccepted aliases_pd_background_line_segment_intensity |
| Background anchor position | _pd_background.line_segment_XAccepted aliases_pd_background_line_segment_X |
| Background coefficient | _pd_background.Chebyshev_coef |
| Background term order | _pd_background.Chebyshev_order |
| Polynomial background origin | _edi_background.origin |
| Chebyshev domain minimum | _edi_background.x_min |
| Chebyshev domain maximum | _edi_background.x_max |
| Background model | _edi_background.typeAccepted aliases_easydiffraction_background.type |
| Background row identifier | _pd_background.id |
| Parameter or field | CIF name |
|---|---|
| Estimation mode | _edi_background_estimate.mode |
| Method | _edi_background_estimate.method |
| Peak width | _edi_background_estimate.width |
| Smoothness | _edi_background_estimate.smoothness |
| Number of background anchors | _edi_background_estimate.n_points |
| Background thinning tolerance | _edi_background_estimate.tolerance |
| Anchors within peaks | _edi_background_estimate.in_peaks |
| Calculated-peak treatment | _edi_background_estimate.use_model |
| Max terms | _edi_background_estimate.max_terms |
| Inputs digest | _edi_background_estimate.inputs_digest |
| Points digest | _edi_background_estimate.points_digest |
| Parameter or field | CIF name |
|---|---|
| TOF offset | _edi_instrument.calib_d_to_tof_offsetAccepted aliases_instr.d_to_tof_offset |
| TOF linear | _edi_instrument.calib_d_to_tof_linearAccepted aliases_instr.d_to_tof_linear |
| TOF quadratic | _edi_instrument.calib_d_to_tof_quadraticAccepted aliases_instr.d_to_tof_quad |
| TOF reciprocal | _edi_instrument.calib_d_to_tof_reciprocalAccepted aliases_instr.d_to_tof_recip |
| Zero-point angular offset | _pd_calib.2theta_offsetAccepted aliases_pd_calib_2theta_offset_instr.2theta_offset |
| Wavelength | _diffrn_radiation_wavelength.valueAccepted aliases_diffrn_radiation_wavelength_diffrn_radiation_wavelength.wavelength_instr.wavelength |
| Sample displacement | _edi_instrument.calib_sample_displacementAccepted aliases_instr.sample_displacement |
| Sample transparency | _edi_instrument.calib_sample_transparencyAccepted aliases_instr.sample_transparency |
| Polarization coefficient | _edi_instrument.setup_polarization_coefficient |
| Monochromator 2θ | _edi_instrument.setup_monochromator_twotheta |
| Secondary wavelength | _edi_instrument.setup_wavelength_2 |
| Secondary-to-primary intensity ratio | _edi_instrument.setup_wavelength_2_to_1_ratio |
| Instrument | _diffrn_source.beamline |
| Facility | _diffrn_source.facility |
| 2θ bank | _pd_meas.2theta_fixedAccepted aliases_pd_meas_2theta_fixed_instr.2theta_bank |
| Parameter or field | CIF name |
|---|---|
| Exponential rise coefficient α₀ | _edi_peak.rise_alpha_0Accepted aliases_easydiffraction_peak.rise_alpha_0 |
| Exponential rise coefficient α₁ | _edi_peak.rise_alpha_1Accepted aliases_easydiffraction_peak.rise_alpha_1 |
| Exponential decay coefficient β₀ | _edi_peak.decay_beta_0Accepted aliases_easydiffraction_peak.decay_beta_0 |
| Exponential decay coefficient β₁ | _edi_peak.decay_beta_1Accepted aliases_easydiffraction_peak.decay_beta_1 |
| Gaussian broadening σ₀² | _edi_peak.broad_gauss_sigma_0Accepted aliases_easydiffraction_peak.broad_gauss_sigma_0 |
| Gaussian broadening σ₁² | _edi_peak.broad_gauss_sigma_1Accepted aliases_easydiffraction_peak.broad_gauss_sigma_1 |
| Gaussian broadening σ₂² | _edi_peak.broad_gauss_sigma_2Accepted aliases_easydiffraction_peak.broad_gauss_sigma_2 |
| Gaussian broadening size G | _edi_peak.broad_gauss_size |
| Gaussian broadening strain G | _edi_peak.broad_gauss_strain |
| Lorentzian broadening γ₀ | _edi_peak.broad_lorentz_gamma_0Accepted aliases_easydiffraction_peak.broad_lorentz_gamma_0 |
| Lorentzian broadening γ₁ | _edi_peak.broad_lorentz_gamma_1Accepted aliases_easydiffraction_peak.broad_lorentz_gamma_1 |
| Lorentzian broadening γ₂ | _edi_peak.broad_lorentz_gamma_2Accepted aliases_easydiffraction_peak.broad_lorentz_gamma_2 |
| Lorentzian broadening size L | _edi_peak.broad_lorentz_size |
| Lorentzian broadening strain L | _edi_peak.broad_lorentz_strain |
| Gaussian broadening U | _edi_peak.broad_gauss_uAccepted aliases_easydiffraction_peak.broad_gauss_u |
| Gaussian broadening V | _edi_peak.broad_gauss_vAccepted aliases_easydiffraction_peak.broad_gauss_v |
| Gaussian broadening W | _edi_peak.broad_gauss_wAccepted aliases_easydiffraction_peak.broad_gauss_w |
| Lorentzian broadening X | _edi_peak.broad_lorentz_xAccepted aliases_easydiffraction_peak.broad_lorentz_x |
| Lorentzian broadening Y | _edi_peak.broad_lorentz_yAccepted aliases_easydiffraction_peak.broad_lorentz_y |
| Pseudo-Voigt mixing intercept | _edi_peak.mixing_eta_0Accepted aliases_easydiffraction_peak.mixing_eta_0 |
| Pseudo-Voigt mixing slope | _edi_peak.mixing_eta_1Accepted aliases_easydiffraction_peak.mixing_eta_1 |
| FCJ asymmetry S/L | _edi_peak.asym_fcj_1Accepted aliases_easydiffraction_peak.asym_fcj_1 |
| FCJ asymmetry D/L | _edi_peak.asym_fcj_2Accepted aliases_easydiffraction_peak.asym_fcj_2 |
| Bérar-Baldinozzi asymmetry A₀ | _edi_peak.asym_beba_a0Accepted aliases_easydiffraction_peak.asym_beba_a0 |
| Bérar-Baldinozzi asymmetry B₀ | _edi_peak.asym_beba_b0Accepted aliases_easydiffraction_peak.asym_beba_b0 |
| Bérar-Baldinozzi asymmetry A₁ | _edi_peak.asym_beba_a1Accepted aliases_easydiffraction_peak.asym_beba_a1 |
| Bérar-Baldinozzi asymmetry B₁ | _edi_peak.asym_beba_b1Accepted aliases_easydiffraction_peak.asym_beba_b1 |
| Bérar-Baldinozzi asymmetry AsyLim | _edi_peak.asym_beba_limitAccepted aliases_easydiffraction_peak.asym_beba_limit |
| Profile | _edi_peak.typeAccepted aliases_easydiffraction_peak.type |
| Peak calculation cutoff | _edi_peak.cutoff_fwhmAccepted aliases_easydiffraction_peak.cutoff_fwhm |
| Parameter or field | CIF name |
|---|---|
| Id | _edi_excluded_region.idAccepted aliases_easydiffraction_excluded_region.id |
| Start | _edi_excluded_region.startAccepted aliases_easydiffraction_excluded_region.start |
| End | _edi_excluded_region.endAccepted aliases_easydiffraction_excluded_region.end |
| Parameter or field | CIF name |
|---|---|
| Domain radius | _edi_extinction.domain_radius |
| Mosaic spread | _edi_extinction.mosaic_spread |
| Crystal radius | _exptl_crystal.size_radAccepted aliases_exptl_crystal_size_rad |
| Extinction coefficient | _edi_extinction.coefficient |
| X11 | _edi_extinction.coefficient_11 |
| X22 | _edi_extinction.coefficient_22 |
| X33 | _edi_extinction.coefficient_33 |
| X12 | _edi_extinction.coefficient_12 |
| X13 | _edi_extinction.coefficient_13 |
| X23 | _edi_extinction.coefficient_23 |
| Type | _edi_extinction.typeAccepted aliases_easydiffraction_extinction.type |
| Mosaic distribution | _edi_extinction.mosaic_distribution |
| Parameter or field | CIF name |
|---|---|
| Scale | _edi_linked_structure.scaleAccepted aliases_pd_phase_block.scale_easydiffraction_sc_crystal_block.scale_sc_crystal_block.scale |
| Structure | _pd_phase_block.idAccepted aliases_pd_phase_block_id_easydiffraction_sc_crystal_block.id_sc_crystal_block.id |
| Enabled | _edi_linked_structure.enabled |
| Phase mass fraction | _edi_linked_structure.weight_fraction |
| Parameter or field | CIF name |
|---|---|
| ABSCOR1 | _edi_absorption.abscor1 |
| ABSCOR2 | _edi_absorption.abscor2 |
| ΜR | _edi_absorption.mu_rAccepted aliases_easydiffraction_absorption.mu_r |
| Type | _edi_absorption.typeAccepted aliases_easydiffraction_absorption.type |
| Parameter or field | CIF name |
|---|---|
| March-Dollase coefficient | _pd_pref_orient_March_Dollase.rAccepted aliases_pref_orient.march_r |
| Randomly oriented fraction | _edi_preferred_orientation.march_random_fractAccepted aliases_easydiffraction_pref_orient.march_random_fract_pref_orient.march_random_fract |
| Structure | _pd_pref_orient_March_Dollase.phase_idAccepted aliases_pref_orient.phase_id |
| Miller index h | _pd_pref_orient_March_Dollase.index_hAccepted aliases_pref_orient.index_h |
| Miller index k | _pd_pref_orient_March_Dollase.index_kAccepted aliases_pref_orient.index_k |
| Miller index l | _pd_pref_orient_March_Dollase.index_lAccepted aliases_pref_orient.index_l |
| Parameter or field | CIF name |
|---|---|
| Observed-reflection threshold | _edi_reflns.threshold_sigma |
| On | _edi_reflns.threshold_basis |
| Threshold | _reflns.threshold_expressionAccepted aliases_reflns_threshold_expression_reflns_observed_criterion_reflns.observed_criterion |
| Parameter or field | CIF name |
|---|---|
| X-ray form factors | _edi_scattering_source.xray_form_factor |
| X-ray dispersion | _edi_scattering_source.xray_dispersion |
| Neutron scattering lengths | _edi_scattering_source.neutron_scattering_length |
| Parameter or field | CIF name |
|---|---|
| Measured-data filename | _edi_data_source.file_name |
| Parameter or field | CIF name |
|---|---|
| Scattering angle | _pd_meas.2theta_scanAccepted aliases_pd_meas_2theta_scan_pd_meas_angle_2theta_pd_proc.2theta_scan |
| Time of flight | _pd_meas.time_of_flightAccepted aliases_pd_meas_time_of_flight |
| Measured intensity | _pd_meas.intensity_totalAccepted aliases_pd_meas_intensity_total_pd_proc.intensity_norm |
| Measured intensity uncertainty | _pd_meas.intensity_total_suAccepted aliases_pd_proc.intensity_norm_su |
| Interplanar spacing | _pd_proc.d_spacingAccepted aliases_pd_proc_d_spacing |
| Calculated intensity | _pd_calc.intensity_totalAccepted aliases_pd_calc_intensity_total |
| Background intensity | _pd_calc.intensity_bkg |
| Calculation status | _edi_data.calc_statusAccepted aliases_pd_data.refinement_status |
| Parameter or field | CIF name |
|---|---|
| Point | _pd_data.point_idAccepted aliases_pd_data_point_id |
| Parameter or field | CIF name |
|---|---|
| Structure order | _edi_pd_calc_overall.component_presentation_order |
| Parameter or field | CIF name |
|---|---|
| Structure calc | _pd_calc.component_intensities_net |
| Parameter or field | CIF name |
|---|---|
| Structure | _pd_refln.phase_idAccepted aliases_pd_refln_phase_id_refln.phase_id |
| Interplanar spacing | _refln.d_spacingAccepted aliases_refln_d_spacing |
| Sin θ/λ | _refln.sin_theta_over_lambdaAccepted aliases_refln_sint/lambda_refln_sin_theta_over_lambda_refln.sint_over_lambda |
| Miller index h | _refln.index_hAccepted aliases_refln_index_h |
| Miller index k | _refln.index_kAccepted aliases_refln_index_k |
| Miller index l | _refln.index_lAccepted aliases_refln_index_l |
| F calc | _refln.F_calcAccepted aliases_refln_F_calc_refln.f_calc |
| F meas | _refln.F_measAccepted aliases_refln_F_meas |
| F² calc | _refln.F_squared_calcAccepted aliases_refln_F_squared_calc_refln.f_squared_calc |
| Measured intensity | _refln.intensity_measAccepted aliases_refln_intensity_meas |
| Measured intensity uncertainty | _refln.intensity_meas_suAccepted aliases_refln_intensity_meas_su_refln.intensity_sigma_refln_intensity_sigma |
| Calculated intensity | _refln.intensity_calcAccepted aliases_refln_intensity_calc |
| Λ | _refln.wavelengthAccepted aliases_refln_wavelength |
| Scattering angle | _edi_refln.two_thetaAccepted aliases_refln.two_theta |
| Time of flight | _edi_refln.time_of_flightAccepted aliases_refln.time_of_flight |
Project and analysis settings¶
| Parameter or field | GUI name |
|---|---|
| Name | name |
| Title | title |
| Description | description |
| Authors | authors |
| Location | location |
| Created | created |
| Last modified | last modified |
| Timestamp | timestamp |
| Parameter or field | GUI name |
|---|---|
| Uncertainty rounding rule | rule |
| Parameter or field | GUI name |
|---|---|
| HTML | HTML |
| CIF | CIF |
| Embed chart libraries | embed chart libraries |
| Excluded | excluded |
| Parameter or field | GUI name |
|---|---|
| Threshold | threshold |
| Parameter or field | GUI name |
|---|---|
| X-axis | x-axis |
| Parameter or field | GUI name |
|---|---|
| Calculator | calculator |
| Parameter or field | GUI name |
|---|---|
| Minimizer | minimizer |
| Max iterations | max iterations |
| Descent | descent |
| Tolerance | tolerance |
| Parameter or field | GUI name |
|---|---|
| Fitting mode | mode |
| Parameter or field | GUI name |
|---|---|
| Fitted-reflection threshold | fit reflections above (su) |
| Parameter or field | GUI name |
|---|---|
| Alias | alias |
| Parameter | parameter |
| Parameter or field | GUI name |
|---|---|
| Id | id |
| Expression | expression |
| Enabled | enabled |
| Parameter or field | GUI name |
|---|---|
| Weight | weight |
| Parameter or field | GUI name |
|---|---|
| Data directory | data directory |
| Files | files |
| Reverse | reverse |
| Template | template |
| Parameter or field | GUI name |
|---|---|
| Id | id |
| Extracted value name | target |
| Pattern | pattern |
| Required | required |
| Parameter or field | GUI name |
|---|---|
| Schema version | schema version |
| Parameter or field | GUI name |
|---|---|
| Format | format |
| File | file |
| Saved | saved |
| Project saved | project saved |
| Digest | digest |
| Parameter or field | GUI name |
|---|---|
| Parameter | parameter |
| Start value | start value |
| Start error | start error |
| Start tied | start tied |
| Parameter or field | GUI name |
|---|---|
| Kind | kind |
| Success | success |
| Message | message |
| Iterations | iterations |
| Time | time |
| Reduced χ² | reduced χ² |
| Objective | objective |
| Objective value | objective value |
| Number of fitted observations | points |
| Parameters | parameters |
| Free parameters | free parameters |
| Degrees of freedom | degrees of freedom |
| Covariance | covariance |
| Exit reason | exit reason |
| Rwp | Rwp |
| Rp | Rp |
| Rexp | Rexp |
| CRp | cRp |
| CRwp | cRwp |
| Profile | profile |
| Background | background |
| Descent | descent |
| Parameter or field | GUI name |
|---|---|
| Number of fitted observations | points |
| Rp | Rp |
| Rwp | Rwp |
| Rexp | Rexp |
| CRp | cRp |
| CRwp | cRwp |
| Reduced χ² | reduced χ² |
| Parameter or field | GUI name |
|---|---|
| R Bragg | R Bragg |
| R F | R F |
| Parameter or field | GUI name |
|---|---|
| Id | id |
| Source | source |
| Parameter 1 | parameter 1 |
| Parameter 2 | parameter 2 |
| Correlation | correlation |
| File | file |
| Parameter or field | GUI name |
|---|---|
| Block | block |
| Parameter or field | Edi name |
|---|---|
| Name | _metadata.name |
| Title | _metadata.title |
| Description | _metadata.description |
| Authors | _metadata.authors |
| Location | _metadata.path |
| Created | _metadata.created |
| Last modified | _metadata.last_modified |
| Timestamp | _metadata.timestamp |
| Parameter or field | Edi name |
|---|---|
| Uncertainty rounding rule | _su_format.rule |
| Parameter or field | Edi name |
|---|---|
| HTML | _report.html |
_report.pdf |
|
| CIF | _report.cif |
| Embed chart libraries | _report.html_offline |
| Excluded | _report.excluded |
| Parameter or field | Edi name |
|---|---|
| Threshold | _correlation_chart.threshold |
| Parameter or field | Edi name |
|---|---|
| X-axis | _pattern_chart.x_axis |
| Parameter or field | Edi name |
|---|---|
| Calculator | _calculator.type |
| Parameter or field | Edi name |
|---|---|
| Minimizer | _minimizer.type |
| Max iterations | _minimizer.max_iterations |
| Descent | _minimizer.descent |
| Tolerance | _minimizer.chi_square_tolerance |
| Parameter or field | Edi name |
|---|---|
| Fitting mode | _fitting_mode.type |
| Parameter or field | Edi name |
|---|---|
| Fitted-reflection threshold | _refine_ls.threshold_sigma |
| Parameter or field | Edi name |
|---|---|
| Alias | _alias.id |
| Parameter | _alias.parameter_unique_name |
| Parameter or field | Edi name |
|---|---|
| Id | _constraint.id |
| Expression | _constraint.expression |
| Enabled | _constraint.enabled |
| Parameter or field | Edi name |
|---|---|
| Weight | _joint_fit.weight |
| Parameter or field | Edi name |
|---|---|
| Data directory | _sequential_fit.data_dir |
| Files | _sequential_fit.file_pattern |
| Reverse | _sequential_fit.reverse |
| Template | _sequential_fit.template_file |
| Parameter or field | Edi name |
|---|---|
| Id | _sequential_fit_extract.id |
| Extracted value name | _sequential_fit_extract.target |
| Pattern | _sequential_fit_extract.pattern |
| Required | _sequential_fit_extract.required |
| Parameter or field | Edi name |
|---|---|
| Schema version | _edi.schema_version |
| Parameter or field | Edi name |
|---|---|
| Format | _report_file.format |
| File | _report_file.name |
| Saved | _report_file.saved |
| Project saved | _report_file.project_last_modified |
| Digest | _report_file.digest |
| Parameter or field | Edi name |
|---|---|
| Parameter | _fit_parameter.id |
| Start value | _fit_parameter.start_value |
| Start error | _fit_parameter.start_uncertainty |
| Start tied | _fit_parameter.start_tied |
| Parameter or field | Edi name |
|---|---|
| Kind | _fit_result.result_kind |
| Success | _fit_result.success |
| Message | _fit_result.message |
| Iterations | _fit_result.iterations |
| Time | _fit_result.fitting_time |
| Reduced χ² | _fit_result.reduced_chi_square |
| Objective | _fit_result.objective_name |
| Objective value | _fit_result.objective_value |
| Number of fitted observations | _fit_result.n_data_points |
| Parameters | _fit_result.n_parameters |
| Free parameters | _fit_result.n_free_parameters |
| Degrees of freedom | _fit_result.degrees_of_freedom |
| Covariance | _fit_result.covariance_available |
| Exit reason | _fit_result.exit_reason |
| Rwp | _fit_result.prof_wr_factor |
| Rp | _fit_result.prof_r_factor |
| Rexp | _fit_result.prof_wr_expected |
| CRp | _fit_result.prof_cr_factor |
| CRwp | _fit_result.prof_cwr_factor |
| Profile | _fit_result.profile_function |
| Background | _fit_result.background_function |
| Descent | _fit_result.descent |
| Parameter or field | Edi name |
|---|---|
| Number of fitted observations | _fit_result_bank.n_data_points |
| Rp | _fit_result_bank.prof_r_factor |
| Rwp | _fit_result_bank.prof_wr_factor |
| Rexp | _fit_result_bank.prof_wr_expected |
| CRp | _fit_result_bank.prof_cr_factor |
| CRwp | _fit_result_bank.prof_cwr_factor |
| Reduced χ² | _fit_result_bank.chi_square |
| Parameter or field | Edi name |
|---|---|
| R Bragg | _fit_result_phase.bragg_r_factor |
| R F | _fit_result_phase.f_r_factor |
| Parameter or field | Edi name |
|---|---|
| Id | _fit_parameter_correlation.id |
| Source | _fit_parameter_correlation.source_kind |
| Parameter 1 | _fit_parameter_correlation.parameter_unique_name_i |
| Parameter 2 | _fit_parameter_correlation.parameter_unique_name_j |
| Correlation | _fit_parameter_correlation.correlation |
| File | _fit_parameter_correlation.file_path |
| Parameter or field | Edi name |
|---|---|
| Block | _pd_block.id |
| Parameter or field | Python name |
|---|---|
| Name | project.metadata.name |
| Title | project.metadata.title |
| Description | project.metadata.description |
| Authors | project.metadata.authors |
| Location | project.metadata.path |
| Created | project.metadata.created |
| Last modified | project.metadata.last_modified |
| Timestamp | project.metadata.timestamp |
| Parameter or field | Python name |
|---|---|
| Uncertainty rounding rule | project.su_rule |
| Parameter or field | Python name |
|---|---|
| HTML | — |
| — | |
| CIF | — |
| Embed chart libraries | — |
| Excluded | — |
| Parameter or field | Python name |
|---|---|
| Threshold | — |
| Parameter or field | Python name |
|---|---|
| X-axis | — |
| Parameter or field | Python name |
|---|---|
| Calculator | — |
| Parameter or field | Python name |
|---|---|
| Minimizer | — |
| Max iterations | — |
| Descent | project.descent |
| Tolerance | — |
| Parameter or field | Python name |
|---|---|
| Fitting mode | project.fitting_mode |
| Parameter or field | Python name |
|---|---|
| Fitted-reflection threshold | — |
| Parameter or field | Python name |
|---|---|
| Alias | — |
| Parameter | — |
| Parameter or field | Python name |
|---|---|
| Id | — |
| Expression | — |
| Enabled | — |
| Parameter or field | Python name |
|---|---|
| Weight | project.experiments[0].dataset_weight |
| Parameter or field | Python name |
|---|---|
| Data directory | — |
| Files | — |
| Reverse | — |
| Template | — |
| Parameter or field | Python name |
|---|---|
| Id | — |
| Extracted value name | — |
| Pattern | — |
| Required | — |
| Parameter or field | Python name |
|---|---|
| Schema version | — |
| Parameter or field | Python name |
|---|---|
| Format | — |
| File | — |
| Saved | — |
| Project saved | — |
| Digest | — |
| Parameter or field | Python name |
|---|---|
| Parameter | — |
| Start value | — |
| Start error | — |
| Start tied | — |
| Parameter or field | Python name |
|---|---|
| Kind | — |
| Success | — |
| Message | — |
| Iterations | — |
| Time | — |
| Reduced χ² | — |
| Objective | — |
| Objective value | — |
| Number of fitted observations | — |
| Parameters | — |
| Free parameters | — |
| Degrees of freedom | — |
| Covariance | — |
| Exit reason | — |
| Rwp | — |
| Rp | — |
| Rexp | — |
| CRp | — |
| CRwp | — |
| Profile | — |
| Background | — |
| Descent | — |
| Parameter or field | Python name |
|---|---|
| Number of fitted observations | — |
| Rp | — |
| Rwp | — |
| Rexp | — |
| CRp | — |
| CRwp | — |
| Reduced χ² | — |
| Parameter or field | Python name |
|---|---|
| R Bragg | — |
| R F | — |
| Parameter or field | Python name |
|---|---|
| Id | — |
| Source | — |
| Parameter 1 | — |
| Parameter 2 | — |
| Correlation | — |
| File | — |
| Parameter or field | Python name |
|---|---|
| Block | — |
| Parameter or field | CIF name |
|---|---|
| Name | _edi_metadata.nameAccepted aliases_project.id |
| Title | _edi_metadata.titleAccepted aliases_project.title |
| Description | _edi_metadata.descriptionAccepted aliases_project.description |
| Authors | _edi_metadata.authors |
| Location | _edi_metadata.path |
| Created | _edi_metadata.createdAccepted aliases_project.created |
| Last modified | _edi_metadata.last_modifiedAccepted aliases_project.last_modified |
| Timestamp | _edi_metadata.timestampAccepted aliases_easydiffraction_project.timestamp_software.timestamp |
| Parameter or field | CIF name |
|---|---|
| Uncertainty rounding rule | _edi_su_format.rule |
| Parameter or field | CIF name |
|---|---|
| HTML | _edi_report.htmlAccepted aliases_report.html |
_edi_report.pdfAccepted aliases_report.pdf |
|
| CIF | _edi_report.cifAccepted aliases_report.cif |
| Embed chart libraries | _edi_report.html_offlineAccepted aliases_report.html_offline |
| Excluded | _edi_report.excluded |
| Parameter or field | CIF name |
|---|---|
| Threshold | _edi_correlation_chart.threshold |
| Parameter or field | CIF name |
|---|---|
| X-axis | _edi_pattern_chart.x_axis |
| Parameter or field | CIF name |
|---|---|
| Calculator | _edi_calculator.typeAccepted aliases_easydiffraction_calculator.type |
| Parameter or field | CIF name |
|---|---|
| Minimizer | _edi_minimizer.typeAccepted aliases_easydiffraction_minimizer.type |
| Max iterations | _edi_minimizer.max_iterationsAccepted aliases_easydiffraction_minimizer.max_iterations |
| Descent | _edi_minimizer.descent |
| Tolerance | _edi_minimizer.chi_square_tolerance |
| Parameter or field | CIF name |
|---|---|
| Fitting mode | _edi_fitting_mode.typeAccepted aliases_easydiffraction_fitting_mode.type |
| Parameter or field | CIF name |
|---|---|
| Fitted-reflection threshold | _edi_refine_ls.threshold_sigma |
| Parameter or field | CIF name |
|---|---|
| Alias | _edi_alias.idAccepted aliases_easydiffraction_alias.id_alias.label |
| Parameter | _edi_alias.parameter_unique_nameAccepted aliases_easydiffraction_alias.parameter_unique_name_alias.param_unique_name |
| Parameter or field | CIF name |
|---|---|
| Id | _edi_constraint.idAccepted aliases_easydiffraction_constraint.id |
| Expression | _edi_constraint.expressionAccepted aliases_easydiffraction_constraint.expression |
| Enabled | _edi_constraint.enabled |
| Parameter or field | CIF name |
|---|---|
| Weight | _edi_joint_fit.weightAccepted aliases_easydiffraction_joint_fit.weight |
| Parameter or field | CIF name |
|---|---|
| Data directory | _edi_sequential_fit.data_dirAccepted aliases_easydiffraction_sequential_fit.data_dir |
| Files | _edi_sequential_fit.file_patternAccepted aliases_easydiffraction_sequential_fit.file_pattern |
| Reverse | _edi_sequential_fit.reverseAccepted aliases_easydiffraction_sequential_fit.reverse |
| Template | _edi_sequential_fit.template_file |
| Parameter or field | CIF name |
|---|---|
| Id | _edi_sequential_fit_extract.idAccepted aliases_easydiffraction_sequential_fit_extract.id |
| Extracted value name | _edi_sequential_fit_extract.targetAccepted aliases_easydiffraction_sequential_fit_extract.target |
| Pattern | _edi_sequential_fit_extract.patternAccepted aliases_easydiffraction_sequential_fit_extract.pattern |
| Required | _edi_sequential_fit_extract.requiredAccepted aliases_easydiffraction_sequential_fit_extract.required |
| Parameter or field | CIF name |
|---|---|
| Schema version | _edi_edi.schema_version |
| Parameter or field | CIF name |
|---|---|
| Format | _edi_report_file.format |
| File | _edi_report_file.name |
| Saved | _edi_report_file.saved |
| Project saved | _edi_report_file.project_last_modified |
| Digest | _edi_report_file.digest |
| Parameter or field | CIF name |
|---|---|
| Parameter | _edi_fit_parameter.id |
| Start value | _edi_fit_parameter.start_valueAccepted aliases_fit_parameter.start_value |
| Start error | _edi_fit_parameter.start_uncertaintyAccepted aliases_fit_parameter.start_uncertainty |
| Start tied | _edi_fit_parameter.start_tied |
| Parameter or field | CIF name |
|---|---|
| Kind | _edi_fit_result.result_kindAccepted aliases_fit_result.result_kind |
| Success | _edi_fit_result.successAccepted aliases_fit_result.success |
| Message | _edi_fit_result.messageAccepted aliases_fit_result.message |
| Iterations | _edi_fit_result.iterationsAccepted aliases_fit_result.iterations |
| Time | _edi_fit_result.fitting_timeAccepted aliases_fit_result.fitting_time |
| Reduced χ² | _edi_fit_result.reduced_chi_squareAccepted aliases_fit_result.reduced_chi_square |
| Objective | _edi_fit_result.objective_nameAccepted aliases_fit_result.objective_name |
| Objective value | _edi_fit_result.objective_valueAccepted aliases_fit_result.objective_value |
| Number of fitted observations | _edi_fit_result.n_data_pointsAccepted aliases_fit_result.n_data_points |
| Parameters | _edi_fit_result.n_parametersAccepted aliases_fit_result.n_parameters |
| Free parameters | _edi_fit_result.n_free_parametersAccepted aliases_fit_result.n_free_parameters |
| Degrees of freedom | _edi_fit_result.degrees_of_freedomAccepted aliases_fit_result.degrees_of_freedom |
| Covariance | _edi_fit_result.covariance_availableAccepted aliases_fit_result.covariance_available |
| Exit reason | _edi_fit_result.exit_reasonAccepted aliases_fit_result.exit_reason |
| Rwp | _edi_fit_result.prof_wr_factorAccepted aliases_fit_result.prof_wR_factor |
| Rp | _edi_fit_result.prof_r_factorAccepted aliases_fit_result.prof_R_factor |
| Rexp | _edi_fit_result.prof_wr_expectedAccepted aliases_fit_result.prof_wR_expected |
| CRp | _edi_fit_result.prof_cr_factor |
| CRwp | _edi_fit_result.prof_cwr_factor |
| Profile | _edi_fit_result.profile_functionAccepted aliases_fit_result.profile_function |
| Background | _edi_fit_result.background_functionAccepted aliases_fit_result.background_function |
| Descent | _edi_fit_result.descent |
| Parameter or field | CIF name |
|---|---|
| Number of fitted observations | _edi_fit_result_bank.n_data_points |
| Rp | _pd_proc_ls.prof_R_factorAccepted aliases_pd_proc_ls_prof_R_factor |
| Rwp | _pd_proc_ls.prof_wR_factorAccepted aliases_pd_proc_ls_prof_wR_factor |
| Rexp | _pd_proc_ls.prof_wR_expectedAccepted aliases_pd_proc_ls_prof_wR_expected |
| CRp | _edi_fit_result_bank.prof_cr_factor |
| CRwp | _edi_fit_result_bank.prof_cwr_factor |
| Reduced χ² | _edi_fit_result_bank.chi_square |
| Parameter or field | CIF name |
|---|---|
| R Bragg | _refine_ls.R_I_factorAccepted aliases_refine_ls_R_I_factor_refine.ls_R_I_factor_obs |
| R F | _refine_ls.R_factor_allAccepted aliases_refine_ls_R_factor_all_refine.ls_R_factor_all |
| Parameter or field | CIF name |
|---|---|
| Id | _edi_fit_parameter_correlation.idAccepted aliases_fit_parameter_correlation.id |
| Source | _edi_fit_parameter_correlation.source_kindAccepted aliases_fit_parameter_correlation.source_kind |
| Parameter 1 | _edi_fit_parameter_correlation.parameter_unique_name_iAccepted aliases_fit_parameter_correlation.param_unique_name_i |
| Parameter 2 | _edi_fit_parameter_correlation.parameter_unique_name_jAccepted aliases_fit_parameter_correlation.param_unique_name_j |
| Correlation | _edi_fit_parameter_correlation.correlationAccepted aliases_fit_parameter_correlation.correlation |
| File | _edi_fit_parameter_correlation.file_path |
| Parameter or field | CIF name |
|---|---|
| Block | _pd_block.idAccepted aliases_pd_block_id |