#\#CIF_2.0 # SPDX-License-Identifier: CC-BY-4.0 ############################################################################## # # # Powder CIF Dictionary # # # # CIF data definitions specifically for powder diffraction applications. # # # # Converted from DDL1 to DDLm 26 June 2014 # # # ############################################################################## data_CIF_POW _dictionary.title CIF_POW _dictionary.class Instance _dictionary.version 2.5.0 _dictionary.date 2025-12-10 _dictionary.uri https://raw.githubusercontent.com/COMCIFS/Powder_Dictionary/master/cif_pow.dic _dictionary.ddl_conformance 4.2.0 _dictionary.namespace CifPow _description.text ; The CIF_POW dictionary records the definitions of data items needed in powder diffraction studies. Note that unlike most IUCr CIF dictionaries, the data name is not always constructed as .. ; save_PD_GROUP _definition.id PD_GROUP _definition.scope Category _definition.class Head _definition.update 2025-09-23 _description.text ; Groups all of the categories of definitions in the powder diffraction study of materials. ; _name.category_id CIF_POW _name.object_id PD_GROUP _import.get [ { 'dupl':Ignore 'file':cif_img.dic 'mode':Full 'save':CIF_IMG_HEAD } { 'dupl':Ignore 'file':multi_block_core.dic 'mode':Full 'save':MULTIBLOCK_CORE } ] save_ save_CHEMICAL _definition.id CHEMICAL _definition.scope Category _definition.class Set _definition.update 2012-11-22 _description.text ; The CATEGORY of data items which describe the composition and chemical properties of the compound under study. The formula data items must be consistent with the density, unit-cell and Z values. ; _name.category_id EXPTL _name.object_id CHEMICAL _category_key.name '_chemical.phase_id' save_ save_chemical.phase_id _definition.id '_chemical.phase_id' _definition.update 2025-05-23 _description.text ; The phase (see _pd_phase.id) to which the chemical information relates. ; _name.category_id chemical _name.object_id phase_id _name.linked_item_id '_pd_phase.id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_CHEMICAL_CONN_ATOM _definition.id CHEMICAL_CONN_ATOM _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; The CATEGORY of data items which describe the 2D chemical structure of the molecular species. They allow a 2D chemical diagram to be reconstructed for use in a publication or in a database search for structural and substructural relationships. In particular, the chemical_conn_atom data items provide information about the chemical properties of the atoms in the structure. In cases where crystallographic and molecular symmetry elements coincide they must also contain symmetry-generated atoms, so as to describe a complete chemical entity. ; _name.category_id CHEMICAL _name.object_id CHEMICAL_CONN_ATOM loop_ _category_key.name '_chemical_conn_atom.number' '_chemical_conn_atom.phase_id' save_ save_chemical_conn_atom.phase_id _definition.id '_chemical_conn_atom.phase_id' _definition.update 2025-05-23 _description.text ; The phase (see _pd_phase.id) to which the chemical connectivity relates. ; _name.category_id chemical_conn_atom _name.object_id phase_id _name.linked_item_id '_pd_phase.id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_CHEMICAL_CONN_BOND _definition.id CHEMICAL_CONN_BOND _definition.scope Category _definition.class Loop _definition.update 2021-06-29 _description.text ; The CATEGORY of data items which specify the connections between the atoms sites in the chemical_conn_atom list and the nature of the chemical bond between these atoms. These are details about the two-dimensional (2D) chemical structure of the molecular species. They allow a 2D chemical diagram to be reconstructed for use in a publication or in a database search for structural and substructural relationships. ; _name.category_id CHEMICAL _name.object_id CHEMICAL_CONN_BOND loop_ _category_key.name '_chemical_conn_bond.phase_id' '_chemical_conn_bond.atom_1' '_chemical_conn_bond.atom_2' save_ save_chemical_conn_bond.phase_id _definition.id '_chemical_conn_bond.phase_id' _definition.update 2025-05-23 _description.text ; The phase (see _pd_phase.id) to which the chemical connectivity relates. ; _name.category_id chemical_conn_bond _name.object_id phase_id _name.linked_item_id '_pd_phase.id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_CHEMICAL_FORMULA _definition.id CHEMICAL_FORMULA _definition.scope Category _definition.class Set _definition.update 2023-01-13 _description.text ; The CATEGORY of data items which specify the composition and chemical properties of the compound. The formula data items must agree with those that specify the density, unit-cell and Z values. The following rules apply to the construction of the data items _chemical_formula.analytical, *.structural and *.sum. For the data item *.moiety the formula construction is broken up into residues or moieties, i.e. groups of atoms that form a molecular unit or molecular ion. The rules given below apply within each moiety, but different requirements apply to the way that moieties are connected (see _chemical_formula.moiety). 1. Only recognized element symbols may be used. 2. Each element symbol is followed by a 'count' number. A count of '1' may be omitted. 3. A space or parenthesis must separate each cluster of (element symbol + count). 4. Where a group of elements is enclosed in parentheses, the multiplier for the group must follow the closing parentheses. That is, all element and group multipliers are assumed to be printed as subscripted numbers. [An exception to this rule exists for *.moiety formulae where pre- and post-multipliers are permitted for molecular units]. 5. Unless the elements are ordered in a manner that corresponds to their chemical structure, as in _chemical_formula.structural, the order of the elements within any group or moiety depends on whether or not carbon is present. If carbon is present, the order should be: C, then H, then the other elements in alphabetical order of their symbol. If carbon is not present, the elements are listed purely in alphabetical order of their symbol. This is the 'Hill' system used by Chemical Abstracts. This ordering is used in _chemical_formula.moiety and _chemical_formula.sum. _chemical_formula.IUPAC '[Mo (C O)4 (C18 H33 P)2]' _chemical_formula.moiety 'C40 H66 Mo O4 P2' _chemical_formula.structural '((C O)4 (P (C6 H11)3)2)Mo' _chemical_formula.sum 'C40 H66 Mo O4 P2' _chemical_formula.weight 768.81 ; _name.category_id CHEMICAL _name.object_id CHEMICAL_FORMULA _category_key.name '_chemical_formula.phase_id' save_ save_chemical_formula.phase_id _definition.id '_chemical_formula.phase_id' _definition.update 2025-05-23 _description.text ; The phase (see _pd_phase.id) to which the chemical formula relates. ; _name.category_id chemical_formula _name.object_id phase_id _name.linked_item_id '_pd_phase.id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_diffrn_radiation_wavelength.diffractogram_id _definition.id '_diffrn_radiation_wavelength.diffractogram_id' _definition.update 2025-06-20 _description.text ; A code which identifies a diffractogram which was used in the calibration of the wavelength. ; _name.category_id diffrn_radiation_wavelength _name.object_id diffractogram_id _name.linked_item_id '_pd_diffractogram.id' _type.purpose Link _type.source Assigned _type.container Single _type.contents Text save_ save_diffrn_radiation_wavelength.phase_id _definition.id '_diffrn_radiation_wavelength.phase_id' _definition.update 2025-06-20 _description.text ; A code which identifies a phase whose cell parameters were used in the calibration of the wavelength. ; _name.category_id diffrn_radiation_wavelength _name.object_id phase_id _name.linked_item_id '_pd_phase.id' _type.purpose Link _type.source Assigned _type.container Single _type.contents Text save_ save_diffrn_radiation_wavelength.special_details _definition.id '_diffrn_radiation_wavelength.special_details' _definition.update 2025-06-23 _description.text ; Description of wavelength calibration details that cannot otherwise be recorded using other DIFFRN_RADIATION_WAVELENGTH data items. ; _name.category_id diffrn_radiation_wavelength _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_PD_AMORPHOUS _definition.id PD_AMORPHOUS _definition.scope Category _definition.class Loop _definition.update 2023-01-08 _description.text ; This section contains information about peaks in an amorphous phase extracted from the measured or, if present, the processed diffractogram. Each peak in this table will have a unique label (see _pd_amorphous.peak_id). See PD_PEAK for details on the specific peak parameters that may be recorded. Each amorphous peak may or may not be associated with an indexed reflection, and as such, an "amorphous" phase could represent a material with an unknown crystal structure. Amorphous peaks do not correspond to background, and should not be used as such. Note that peak positions are customarily determined from the processed diffractogram, and thus corrections for position and intensity will have been previously applied. ; _name.category_id PD_GROUP _name.object_id PD_AMORPHOUS loop_ _category_key.name '_pd_amorphous.peak_id' '_pd_amorphous.phase_id' save_ save_pd_amorphous.peak_id _definition.id '_pd_amorphous.peak_id' _definition.update 2023-01-08 _description.text ; An arbitrary code is assigned to each peak in an amorphous phase. Used to link with _pd_peak.id. Each peak will have a unique code. In cases where two peaks are severely overlapped, it may be desirable to list them as a single peak. A peak ID must be included for every amorphous peak. ; _name.category_id pd_amorphous _name.object_id peak_id _name.linked_item_id '_pd_peak.id' _type.purpose Link _type.source Assigned _type.container Single _type.contents Code save_ save_pd_amorphous.peak_overall_id _definition.id '_pd_amorphous.peak_overall_id' _definition.update 2023-04-13 _description.text ; A code linking to general information about peak description and determination for the amorphous phase peaks. ; _name.category_id pd_amorphous _name.object_id peak_overall_id _name.linked_item_id '_pd_peak_overall.id' _type.purpose Link _type.source Assigned _type.container Single _type.contents Code save_ save_pd_amorphous.phase_id _definition.id '_pd_amorphous.phase_id' _definition.update 2023-01-08 _description.text ; The phase (see _pd_phase.id) to which the amorphous peak relates. ; _name.category_id pd_amorphous _name.object_id phase_id _name.linked_item_id '_pd_phase.id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_PD_BACKGROUND _definition.id PD_BACKGROUND _definition.scope Category _definition.class Loop _definition.update 2023-01-09 _description.text ; This category defines various background functions that could be used when calculating diffractograms. The data items list here allow for the recording of the various coefficients used, rather than a complete enumeration of the value of the background calculated at every data point; although doing so is still possible - see _pd_calc.intensity_bkg. The computed background values should include all normalization corrections, and thus are specified on the same scale as the other calculated intensities such as _pd_calc.intensity_total. Indeed the sum of _pd_proc.intensity_bkg_calc and _pd_calc.intensity_net should be _pd_calc.intensity_total. If more than one type of background is specified for a particular diffractogram, then it is assumed they are linearly additive. ; _name.category_id PD_GROUP _name.object_id PD_BACKGROUND loop_ _category_key.name '_pd_background.diffractogram_id' '_pd_background.id' loop_ _description_example.case _description_example.detail ; _pd_diffractogram.id A_DIFFRACTION_PATTERN loop_ _pd_background.id _pd_background.air_or_thermal_diffuse_order _pd_background.air_or_thermal_diffuse_coef_1 _pd_background.air_or_thermal_diffuse_coef_2 1 0 1.5 0 2 1 0.0747 0.954 3 2 0.00132 0.912 ; ; Corresponds to a 2nd order thermal diffuse scattering background equation: bkg = (1.5) + (0.0747*q^2^ + 0.954/q^2^) + (0.0132*(q^4^/2) + 0.912*(2/q^4^)) ; ; _pd_diffractogram.id A_DIFFRACTION_PATTERN loop_ _pd_background.id _pd_background.air_or_thermal_diffuse_coefs_1 _pd_background.air_or_thermal_diffuse_coefs_2 1 [1.5 0.0747 0.00132] [0 0.954 0.912] ; ; Corresponds to a 2nd order thermal diffuse scattering background equation: bkg = (1.5) + (0.0747*q^2^ + 0.954/q^2^) + (0.0132*(q^4^/2) + 0.912*(2/q^4^)) ; ; _pd_diffractogram.id A_DIFFRACTION_PATTERN loop_ _pd_background.id _pd_background.Chebyshev_order _pd_background.Chebyshev_coef _pd_background.Chebyshev_coef_su _pd_background.X_coordinate 1 0 4.219 1.30 time-of-flight 2 1 25.114 1.62 time-of-flight 3 2 -10.012 1.02 time-of-flight 4 3 6.720 0.66 time-of-flight ; ; Corresponds to a 3rd order Chebyshev polynomial with the zeroth through third order coefficients having the values 4.219, 25.114, -10.012, and 6.720. Each value has a standard uncertainty of 1.30, 1.62, 1.02, and 0.66, respectively. The X-coordinate against which the background function is calculated is time-of-flight in microseconds. ; ; _pd_diffractogram.id A_DIFFRACTION_PATTERN loop_ _pd_background.id _pd_background.Chebyshev_coefs _pd_background.Chebyshev_coefs_su 1 [4.219 25.114 -10.012 6.720] [1.30 1.62 1.02 0.66] ; ; Corresponds to a 3rd order Chebyshev polynomial with the zeroth through third order coefficients having the values 4.219, 25.114, -10.012, and 6.720. Each value has a standard uncertainty of 1.30, 1.62, 1.02, and 0.66, respectively. ; ; _pd_diffractogram.id A_DIFFRACTION_PATTERN loop_ _pd_background.id _pd_background.line_segment_X _pd_background.line_segment_intensity _pd_background.X_coordinate 1 5.0 150.7 2theta_corrected 2 10.0 74.3 2theta_corrected 3 20.0 36.5 2theta_corrected 4 40.0 33.2 2theta_corrected 5 80.0 24.5 2theta_corrected 6 147.0 35.6 2theta_corrected ; ; Corresponds to a 5 line-segment background, fixed at the six X,Y coordinate pairs given. Values of the background for any given x are found by linearly interpolating between the nearest X values given in the above loop. The X-coordinate against which the background function is calculated is corrected 2θ in degrees. ; ; _pd_diffractogram.id A_DIFFRACTION_PATTERN loop_ _pd_background.id _pd_background.Chebyshev_coefs _pd_background.polynomial_coefs _pd_background.polynomial_powers _pd_background.X_coordinate 1 [4.219 25.114 -10.012 6.720] [1049.69 5016.63] [-1 -2] 2theta ; ; Corresponds to the linear combination of a 3rd order Chebyshev polynomial with a standard polynomial background. The Chebyshev polynomial coefficients are 4.219, 25.114, -10.012, and 6.720. The standard polynomial equation is bkg = 1049.69/X + 5016.63/X^2^ The X-coordinate against which the background function is calculated is 2θ in degrees. ; save_ save_pd_background.air_or_thermal_diffuse_coef_1 _definition.id '_pd_background.air_or_thermal_diffuse_coef_1' _definition.update 2023-02-02 _description.text ; The value of the first coefficient used in an equation representing the background due to thermal diffuse scattering and/or air scattering, in a calculated diffractogram. This equation can account for background contributions at both high and low q. The first coefficient accounts for background contributions that increase with q. Must be given with a _pd_background.air_or_thermal_diffuse_order value. The background equation is of the form: bkg = Sum( C1~j~ * (q~2*j~/j!) + C2~j~ * (j!/q~2*j~), j=0:N) where C1 and C2 represent _pd_background.air_or_thermal_diffuse_coef_1 and coef_2, respectively, j is the order of the equation as given in _pd_background.air_or_thermal_diffuse_order, and q is the magnitude of the diffraction vector, defined as q = 4πsin(θ)/λ where θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms. ; _name.category_id pd_background _name.object_id air_or_thermal_diffuse_coef_1 _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _units.code none save_ save_pd_background.air_or_thermal_diffuse_coef_1_su _definition.id '_pd_background.air_or_thermal_diffuse_coef_1_su' _definition.update 2023-02-02 _description.text ; Standard uncertainty of _pd_background.air_or_thermal_diffuse_coef_1. ; _name.category_id pd_background _name.object_id air_or_thermal_diffuse_coef_1_su _name.linked_item_id '_pd_background.air_or_thermal_diffuse_coef_1' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_background.air_or_thermal_diffuse_coef_2 _definition.id '_pd_background.air_or_thermal_diffuse_coef_2' _definition.update 2023-02-02 _description.text ; The value of the second coefficient used in an equation representing the background due to thermal diffuse scattering and/or air scattering, in a calculated diffractogram. This equation can account for background contributions at both high and low q. The second coefficient accounts for background contributions that decrease with q. Must be given with a _pd_background.air_or_thermal_diffuse_order value. The background equation is of the form: bkg = Sum( C1~j~ * (q~2*j~/j!) + C2~j~ * (j!/q~2*j~), j=0:N) where C1 and C2 represent _pd_background.air_or_thermal_diffuse_coef_1 and coef_2, respectively, j is the order of the equation as given in _pd_background.air_or_thermal_diffuse_order, and q is the magnitude of the diffraction vector, defined as q = 4πsin(θ)/λ where θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms. ; _name.category_id pd_background _name.object_id air_or_thermal_diffuse_coef_2 _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _units.code none save_ save_pd_background.air_or_thermal_diffuse_coef_2_su _definition.id '_pd_background.air_or_thermal_diffuse_coef_2_su' _definition.update 2023-02-02 _description.text ; Standard uncertainty of _pd_background.air_or_thermal_diffuse_coef_2. ; _name.category_id pd_background _name.object_id air_or_thermal_diffuse_coef_2_su _name.linked_item_id '_pd_background.air_or_thermal_diffuse_coef_2' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_background.air_or_thermal_diffuse_coefs_1 _definition.id '_pd_background.air_or_thermal_diffuse_coefs_1' _definition.update 2023-06-13 _description.text ; List of the first coefficients used in an equation representing the background due to thermal diffuse scattering and/or air scattering, in a calculated diffractogram. See _pd_background.air_or_thermal_diffuse_coef_1. The position of the coefficient in the list is significant, denoting the order to which it corresponds. The first is the zeroth order, the second is the first, and so on. ; _name.category_id pd_background _name.object_id air_or_thermal_diffuse_coefs_1 _type.purpose Measurand _type.source Derived _type.container List _type.dimension '[]' _type.contents Real _units.code none save_ save_pd_background.air_or_thermal_diffuse_coefs_1_su _definition.id '_pd_background.air_or_thermal_diffuse_coefs_1_su' _definition.update 2023-07-11 _description.text ; Standard uncertainty of _pd_background.air_or_thermal_diffuse_coefs_1. ; _name.category_id pd_background _name.object_id air_or_thermal_diffuse_coefs_1_su _name.linked_item_id '_pd_background.air_or_thermal_diffuse_coefs_1' _type.purpose SU _type.source Related _type.container List _type.dimension '[]' _type.contents Real _units.code none save_ save_pd_background.air_or_thermal_diffuse_coefs_2 _definition.id '_pd_background.air_or_thermal_diffuse_coefs_2' _definition.update 2023-06-13 _description.text ; List of the second coefficients used in an equation representing the background due to thermal diffuse scattering and/or air scattering, in a calculated diffractogram. See _pd_background.air_or_thermal_diffuse_coef_2. The position of the coefficient in the list is significant, denoting the order to which it corresponds. The first is the zeroth order, the second is the first, and so on. ; _name.category_id pd_background _name.object_id air_or_thermal_diffuse_coefs_2 _type.purpose Measurand _type.source Derived _type.container List _type.dimension '[]' _type.contents Real _units.code none save_ save_pd_background.air_or_thermal_diffuse_coefs_2_su _definition.id '_pd_background.air_or_thermal_diffuse_coefs_2_su' _definition.update 2023-07-11 _description.text ; Standard uncertainty of _pd_background.air_or_thermal_diffuse_coefs_2. ; _name.category_id pd_background _name.object_id air_or_thermal_diffuse_coefs_2_su _name.linked_item_id '_pd_background.air_or_thermal_diffuse_coefs_2' _type.purpose SU _type.source Related _type.container List _type.dimension '[]' _type.contents Real _units.code none save_ save_pd_background.air_or_thermal_diffuse_order _definition.id '_pd_background.air_or_thermal_diffuse_order' _definition.update 2023-02-02 _description.text ; The value of an order used in an equation representing the background due to thermal diffuse scattering and/or air scattering, in a calculated diffractogram. Must be given with _pd_background.air_or_thermal_diffuse_coef_1 and coef_2 values. The background equation is of the form: bkg = Sum( C1~j~ * (q~2*j~/j!) + C2~j~ * (j!/q~2*j~), j=0:N) where C1 and C2 represent _pd_background.air_or_thermal_diffuse_coef_1 and coef_2, respectively, j is the order of the equation as given in _pd_background.air_or_thermal_diffuse_order, and q is the magnitude of the diffraction vector, defined as q = 4πsin(θ)/λ where θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms. ; _name.category_id pd_background _name.object_id air_or_thermal_diffuse_order _type.purpose Number _type.source Assigned _type.container Single _type.contents Integer _enumeration.range 0: _units.code none save_ save_pd_background.chebyshev_coef _definition.id '_pd_background.Chebyshev_coef' _definition.update 2023-02-02 _description.text ; The value of a coefficient used in a Chebyshev polynomial equation representing the background in a calculated diffractogram. Must be given with a _pd_background.Chebyshev_order value. The Chebyshev polynomial is of the first kind, and can be represented by the recurrence relation T~0~(x) = 1 T~1~(x) = x T~n+1~(x) = 2 * x * T~n~(x) - T~n-1~(x). where n represents the order of the polynomial, and x is the X-coordinate in which the diffractogram was calculated, normalised to the range -1:1. The background equation using Chebyshev polynomials is of the form: bkg = Sum( coef * T~n~(x)) ; _name.category_id pd_background _name.object_id Chebyshev_coef _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _units.code none save_ save_pd_background.chebyshev_coef_su _definition.id '_pd_background.Chebyshev_coef_su' _definition.update 2023-02-02 _description.text ; Standard uncertainty of _pd_background.Chebyshev_coef. ; _name.category_id pd_background _name.object_id Chebyshev_coef_su _name.linked_item_id '_pd_background.Chebyshev_coef' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_background.chebyshev_coefs _definition.id '_pd_background.Chebyshev_coefs' _definition.update 2023-06-13 _description.text ; List of coefficients used in a Chebyshev equation representing the background in a calculated diffractogram. See _pd_background.Chebyshev_coef. The position of the coefficient in the list is significant, denoting the order to which it corresponds. The first is the zeroth order, the second is the first, and so on. ; _name.category_id pd_background _name.object_id Chebyshev_coefs _type.purpose Measurand _type.source Derived _type.container List _type.dimension '[]' _type.contents Real _units.code none save_ save_pd_background.chebyshev_coefs_su _definition.id '_pd_background.Chebyshev_coefs_su' _definition.update 2023-07-11 _description.text ; Standard uncertainty of _pd_background.Chebyshev_coefs. ; _name.category_id pd_background _name.object_id Chebyshev_coefs_su _name.linked_item_id '_pd_background.Chebyshev_coefs' _type.purpose SU _type.source Related _type.container List _type.dimension '[]' _type.contents Real _units.code none save_ save_pd_background.chebyshev_order _definition.id '_pd_background.Chebyshev_order' _definition.update 2023-02-02 _description.text ; The value of an order used in a Chebyshev polynomial equation representing the background in a calculated diffractogram. Must be given with a _pd_background.Chebyshev_coef value. The Chebyshev polynomial is of the first kind, and can be represented by the recurrence relation T~0~(x) = 1 T~1~(x) = x T~n+1~(x) = 2 * x * T~n~(x) - T~n-1~(x). where n represents the order of the polynomial, and x is the X-coordinate in which the diffractogram was calculated, normalised to the range -1:1. The background equation using Chebyshev polynomials is of the form: bkg = Sum( coef * T~n~(x)) ; _name.category_id pd_background _name.object_id Chebyshev_order _type.purpose Number _type.source Assigned _type.container Single _type.contents Integer _enumeration.range 0: _units.code none save_ save_pd_background.cosine_fourier_series_coef _definition.id '_pd_background.cosine_Fourier_series_coef' _definition.update 2023-02-02 _description.text ; The value of a coefficient used in a cosine Fourier series equation representing the background in a calculated diffractogram. Must be given with a _pd_background.cosine_Fourier_series_order value. The background equation using a cosine Fourier series is of the form: bkg = C~0~ + Sum( C~j~ * cos(x * j), j=1:N) where x is the 2θ value for that particular step, or some other X-coordinate normalised to the range 0:180 degrees, j is the order of the coefficient, and N represent the upper limit on the number of coefficients used. ; _name.category_id pd_background _name.object_id cosine_Fourier_series_coef _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _units.code none save_ save_pd_background.cosine_fourier_series_coef_su _definition.id '_pd_background.cosine_Fourier_series_coef_su' _definition.update 2023-02-02 _description.text ; Standard uncertainty of _pd_background.cosine_Fourier_series_coef. ; _name.category_id pd_background _name.object_id cosine_Fourier_series_coef_su _name.linked_item_id '_pd_background.cosine_Fourier_series_coef' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_background.cosine_fourier_series_coefs _definition.id '_pd_background.cosine_Fourier_series_coefs' _definition.update 2023-06-13 _description.text ; The value of a coefficient used in a cosine Fourier series equation representing the background in a calculated diffractogram. See _pd_background.cosine_Fourier_series_coef. The position of the coefficient in the list is significant, denoting the order to which it corresponds. The first is the zeroth order, the second is the first, and so on. ; _name.category_id pd_background _name.object_id cosine_Fourier_series_coefs _type.purpose Measurand _type.source Derived _type.container List _type.dimension '[]' _type.contents Real _units.code none save_ save_pd_background.cosine_fourier_series_coefs_su _definition.id '_pd_background.cosine_Fourier_series_coefs_su' _definition.update 2023-07-11 _description.text ; Standard uncertainty of _pd_background.cosine_Fourier_series_coefs. ; _name.category_id pd_background _name.object_id cosine_Fourier_series_coefs_su _name.linked_item_id '_pd_background.cosine_Fourier_series_coefs' _type.purpose SU _type.source Related _type.container List _type.dimension '[]' _type.contents Real _units.code none save_ save_pd_background.cosine_fourier_series_order _definition.id '_pd_background.cosine_Fourier_series_order' _definition.update 2023-01-14 _description.text ; The value of an order used in a cosine Fourier series equation representing the background in a calculated diffractogram. Must be given with a _pd_background.cosine_Fourier_series_coef value. The background equation using a cosine Fourier series is of the form: bkg = C~0~ + Sum( C~j~ * cos(x * j), j=1:N) where x is the 2θ value for that particular step, or some other X-coordinate normalised to the range 0:180 degrees, j is the order of the coefficient, and N represent the upper limit on the number of coefficients used. ; _name.category_id pd_background _name.object_id cosine_Fourier_series_order _type.purpose Number _type.source Assigned _type.container Single _type.contents Integer _enumeration.range 0: _units.code none save_ save_pd_background.debye_diffuse_amp _definition.id '_pd_background.Debye_diffuse_amp' _definition.update 2023-02-02 _description.text ; The value of the amplitude in a Debye diffuse scattering equation representing the background in a calculated diffractogram. The background equation is of the form bkg = amplitude * sinc(distance * q) * exp(-displacement * q^2^) where sinc(X) is defined as sinc(X) = sin(X) / X and where q is the magnitude of the diffraction vector, defined as q = 4πsin(θ)/λ where θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms. ; _name.category_id pd_background _name.object_id Debye_diffuse_amp _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _units.code none save_ save_pd_background.debye_diffuse_amp_su _definition.id '_pd_background.Debye_diffuse_amp_su' _definition.update 2023-02-02 _description.text ; Standard uncertainty of _pd_background.Debye_diffuse_amp. ; _name.category_id pd_background _name.object_id Debye_diffuse_amp_su _name.linked_item_id '_pd_background.Debye_diffuse_amp' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_background.debye_diffuse_displace _definition.id '_pd_background.Debye_diffuse_displace' _definition.update 2023-02-02 _description.text ; The value of the displacement in a Debye diffuse scattering equation representing the background in a calculated diffractogram. The background equation is of the form bkg = amplitude * sinc(distance * q) * exp(-displacement * q^2^) where sinc(X) is defined as sinc(X) = sin(X) / X and where q is the magnitude of the diffraction vector, defined as q = 4πsin(θ)/λ where θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms. ; _name.category_id pd_background _name.object_id Debye_diffuse_displace _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _units.code angstrom_squared save_ save_pd_background.debye_diffuse_displace_su _definition.id '_pd_background.Debye_diffuse_displace_su' _definition.update 2023-01-09 _description.text ; Standard uncertainty of _pd_background.Debye_diffuse_displace. ; _name.category_id pd_background _name.object_id Debye_diffuse_displace_su _name.linked_item_id '_pd_background.Debye_diffuse_displace' _units.code angstrom_squared _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_background.debye_diffuse_dist _definition.id '_pd_background.Debye_diffuse_dist' _definition.update 2023-02-02 _description.text ; The value of the distance in a Debye diffuse scattering equation representing the background in a calculated diffractogram. The background equation is of the form bkg = amplitude * sinc(distance * q) * exp(-displacement * q^2^) where sinc(X) is defined as sinc(X) = sin(X) / X and where q is the magnitude of the diffraction vector, defined as q = 4πsin(θ)/λ where θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms. ; _name.category_id pd_background _name.object_id Debye_diffuse_dist _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _units.code angstroms save_ save_pd_background.debye_diffuse_dist_su _definition.id '_pd_background.Debye_diffuse_dist_su' _definition.update 2023-02-02 _description.text ; Standard uncertainty of _pd_background.Debye_diffuse_dist. ; _name.category_id pd_background _name.object_id Debye_diffuse_dist_su _name.linked_item_id '_pd_background.Debye_diffuse_dist' _units.code angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_background.diffractogram_id _definition.id '_pd_background.diffractogram_id' _definition.update 2023-01-08 _description.text ; A diffractogram id to which the background equation relates. ; _name.category_id pd_background _name.object_id diffractogram_id _name.linked_item_id '_pd_diffractogram.id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_pd_background.id _definition.id '_pd_background.id' _definition.update 2023-01-08 _description.text ; An arbitrary code identifying part of a background equation. ; _name.category_id pd_background _name.object_id id _type.purpose Key _type.source Assigned _type.container Single _type.contents Word save_ save_pd_background.line_segment_intensities _definition.id '_pd_background.line_segment_intensities' _definition.update 2023-06-13 _description.text ; List of intensities used to create many straight-line segments representing the background in a calculated diffractogram. See _pd_background.line_segment_intensity. Must be in the same order as the X-coordinate values in _pd_background.line_segment_Xs. ; _name.category_id pd_background _name.object_id line_segment_intensities _type.purpose Measurand _type.source Derived _type.container List _type.dimension '[]' _type.contents Real _units.code none save_ save_pd_background.line_segment_intensities_su _definition.id '_pd_background.line_segment_intensities_su' _definition.update 2023-07-11 _description.text ; Standard uncertainty of _pd_background.line_segment_intensities. ; _name.category_id pd_background _name.object_id line_segment_intensities_su _name.linked_item_id '_pd_background.line_segment_intensities' _type.purpose SU _type.source Related _type.container List _type.dimension '[]' _type.contents Real _units.code none save_ save_pd_background.line_segment_intensity _definition.id '_pd_background.line_segment_intensity' _definition.update 2023-02-02 _description.text ; The Y coordinate in an X,Y coordinate pair representing an X coordinate as defined in _pd_background.X_coordinate and intensity on the same scale as the calculated diffractogram intensities. Must be given with a value of _pd_background.line_segment_X to create a valid X,Y coordinate pair. It is intended that at least two X,Y coordinate pairs are given, and that the line segments between them form the background function. The value of the background function at a point x, is of the form: (intensity_2 - intensity_1) bkg = --------------------------- * (x - X_1) + intensity_1 (X_2 - X_1) where the X-coordinate is the coordinate in which the diffractogram was calculated, and the function is defined only over the range X_1:X_2, where X_1 and X_2 are taken as the closest values of _pd_background.line_segment_X to the given x value, and intensity_1 and intensity_2 are their associated intensity values. ; _name.category_id pd_background _name.object_id line_segment_intensity _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _units.code none save_ save_pd_background.line_segment_intensity_su _definition.id '_pd_background.line_segment_intensity_su' _definition.update 2023-02-02 _description.text ; Standard uncertainty of _pd_background.line_segment_intensity. ; _name.category_id pd_background _name.object_id line_segment_intensity_su _name.linked_item_id '_pd_background.line_segment_intensity' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_background.line_segment_x _definition.id '_pd_background.line_segment_X' _definition.update 2023-02-02 _description.text ; The X-coordinate in an X,Y coordinate pair representing an X coordinate as defined in _pd_background.X_coordinate and intensity on the same scale as the calculated diffractogram intensities. Must be given with a value of _pd_background.line_segment_intensity to create a valid X,Y coordinate pair. It is intended that at least two X,Y coordinate pairs are given, and that the line segments between them form the background function. The value of the background function at a point x, is of the form: (intensity_2 - intensity_1) bkg = --------------------------- * (x - X_1) + intensity_1 (X_2 - X_1) where the X-coordinate is the coordinate in which the diffractogram was calculated, and the function is defined only over the range X_1:X_2, where X_1 and X_2 are taken as the closest values of _pd_background.line_segment_X to the given x value, and intensity_1 and intensity_2 are their associated intensity values. ; _name.category_id pd_background _name.object_id line_segment_X _type.purpose Number _type.source Derived _type.container Single _type.contents Real _units.code none save_ save_pd_background.line_segment_xs _definition.id '_pd_background.line_segment_Xs' _definition.update 2023-06-13 _description.text ; List of X-coordinates used to create many straight-line segments representing the background in a calculated diffractogram. See _pd_background.line_segment_X. Must be in the same order as the intensity values in _pd_background.line_segment_intensities. ; _name.category_id pd_background _name.object_id line_segment_Xs _type.purpose Number _type.source Derived _type.container List _type.dimension '[]' _type.contents Real _units.code none save_ save_pd_background.peak_id _definition.id '_pd_background.peak_id' _definition.update 2023-01-08 _description.text ; An arbitrary code is assigned to a peak in the background. Used to link with _pd_peak.id. Each peak will have a unique code. In cases where two peaks are severely overlapped, it may be desirable to list them as a single peak. A peak ID must be included for every background peak. ; _name.category_id pd_background _name.object_id peak_id _name.linked_item_id '_pd_peak.id' _type.purpose Link _type.source Assigned _type.container Single _type.contents Code save_ save_pd_background.peak_overall_id _definition.id '_pd_background.peak_overall_id' _definition.update 2023-04-13 _description.text ; A code linking to general information about peak description and determination for the background peaks. ; _name.category_id pd_background _name.object_id peak_overall_id _name.linked_item_id '_pd_peak_overall.id' _type.purpose Link _type.source Assigned _type.container Single _type.contents Code save_ save_pd_background.polynomial_coef _definition.id '_pd_background.polynomial_coef' _definition.update 2023-02-02 _description.text ; The value of a coefficient used in a polynomial equation representing the background in a calculated diffractogram. Must be given with a _pd_background.polynomial_power value. The background equation is of the form: bkg = Sum( coef * X_coord ^ power) where the X-coordinate is coordinate in which the diffractogram was calculated. ; _name.category_id pd_background _name.object_id polynomial_coef _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _units.code arbitrary save_ save_pd_background.polynomial_coef_su _definition.id '_pd_background.polynomial_coef_su' _definition.update 2023-02-02 _description.text ; Standard uncertainty of _pd_background.polynomial_coef. ; _name.category_id pd_background _name.object_id polynomial_coef_su _name.linked_item_id '_pd_background.polynomial_coef' _units.code arbitrary _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_background.polynomial_coefs _definition.id '_pd_background.polynomial_coefs' _definition.update 2023-06-13 _description.text ; List of coefficients used in a polynomial equation representing the background in a calculated diffractogram. See _pd_background.polynomial_coef. Must be in the same order as the powers in _pd_background.polynomial_powers. Values at the same index in each list are corresponding coefficient-power pairs. ; _name.category_id pd_background _name.object_id polynomial_coefs _type.purpose Measurand _type.source Derived _type.container List _type.dimension '[]' _type.contents Real _units.code arbitrary save_ save_pd_background.polynomial_coefs_su _definition.id '_pd_background.polynomial_coefs_su' _definition.update 2023-07-11 _description.text ; Standard uncertainty of _pd_background.polynomial_coefs. ; _name.category_id pd_background _name.object_id polynomial_coefs_su _name.linked_item_id '_pd_background.polynomial_coefs' _type.purpose SU _type.source Related _type.container List _type.dimension '[]' _type.contents Real _units.code arbitrary save_ save_pd_background.polynomial_power _definition.id '_pd_background.polynomial_power' _definition.update 2023-01-08 _description.text ; The value of a power used in a polynomial equation representing the background in a calculated diffractogram. Must be given with a _pd_background.polynomial_coef value. The background equation is of the form: bkg = Sum( coef * X_coord ^ power) where the X-coordinate is coordinate in which the diffractogram was calculated. ; _name.category_id pd_background _name.object_id polynomial_power _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _units.code none save_ save_pd_background.polynomial_power_su _definition.id '_pd_background.polynomial_power_su' _definition.update 2023-01-08 _description.text ; Standard uncertainty of _pd_background.polynomial_power. ; _name.category_id pd_background _name.object_id polynomial_power_su _name.linked_item_id '_pd_background.polynomial_power' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_background.polynomial_powers _definition.id '_pd_background.polynomial_powers' _definition.update 2023-06-13 _description.text ; List of powers used in a polynomial equation representing the background in a calculated diffractogram. See _pd_background.polynomial_power. Must be in the same order as the powers in _pd_background.polynomial_coefs. Values at the same index in each list are corresponding coefficient-power pairs. ; _name.category_id pd_background _name.object_id polynomial_powers _type.purpose Measurand _type.source Derived _type.container List _type.dimension '[]' _type.contents Real _units.code none save_ save_pd_background.polynomial_powers_su _definition.id '_pd_background.polynomial_powers_su' _definition.update 2023-07-11 _description.text ; Standard uncertainty of _pd_background.polynomial_powers. ; _name.category_id pd_background _name.object_id polynomial_powers_su _name.linked_item_id '_pd_background.polynomial_powers' _type.purpose SU _type.source Related _type.container List _type.dimension '[]' _type.contents Real _units.code none save_ save_pd_background.special_details _definition.id '_pd_background.special_details' _definition.update 2023-01-18 _description.text ; Description of background details that cannot otherwise be recorded using other PD_BACKGROUND data items. ; _name.category_id pd_background _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_pd_background.x_coordinate _definition.id '_pd_background.X_coordinate' _definition.update 2023-01-18 _description.text ; The type of X-coordinate against which the PD_BACKGROUND values were calculated where the explicit X-coordinate type of the background data item is not given. If the background data item explicitly states with which X-coordinate it is calculated, then that takes precedence over any value here. ; _name.category_id pd_background _name.object_id X_coordinate _type.purpose State _type.source Assigned _type.container Single _type.contents Word loop_ _enumeration_set.state _enumeration_set.detail 2theta ; Measured 2θ diffraction angle. ; 2theta_corrected ; Corrected 2θ diffraction angle. ; channel ; Channel number in a position-sensitive, energy-dispersive or other multiple-detector instrument. ; position ; A measured linear distance corresponding to the location where an intensity measurement was made. ; time-of-flight ; Measured time for time-of-flight neutron measurements. ; d_spacing ; Calculated d-spacing corresponding to a data point. ; energy ; Incident energy of the source. ; recip_len_q ; Length in reciprocal space (|Q|= 2π/d) corresponding to a data point. ; wavelength ; Incident wavelength of the source. ; other ; The X-coordinate should be described in _pd_background.special_details. ; save_ save_PD_BLOCK _definition.id PD_BLOCK _definition.scope Category _definition.class Loop _definition.update 2025-07-07 _description.text ; **DEPRECATED** Use _pd_phase.id, _pd_diffractogram.id, or _audit.block_code as necessary. _pd_block.id is used to assign a unique ID code to a data block. This code is then used for references between different blocks (see _pd_block_diffractogram.id, _pd_phase_block.id and _pd_calib_std.external_block_id). Note that a data block may contain only a single diffraction data set or information about a single crystalline phase. However, a single diffraction measurement may yield structural information on more than one phase, or a single structure determination may use more than one data set. Alternatively, results from a single data set, such as calibration parameters from measurements of a standard, may be used for many subsequent analyses. Through use of the ID code, a reference made between data sets may be preserved when the file is exported from the laboratory from which the CIF originated. The ID code assigned to each data block should be unique with respect to an ID code assigned for any other data block in the world. The naming scheme chosen for the block-ID format is designed to ensure uniqueness. It is the responsibility of a data archive site or local laboratory to create a catalogue of block IDs if that site wishes to resolve these references. ; _name.category_id PD_GROUP _name.object_id PD_BLOCK _category_key.name '_pd_block.id' save_ save_pd_block.id _definition.id '_pd_block.id' loop_ _definition_replaced.id _definition_replaced.by 1 '_pd_phase.id' 2 '_pd_diffractogram.id' 3 '_audit.block_code' _alias.definition_id '_pd_block_id' _definition.update 2025-04-18 _description.text ; **DEPRECATED** Use _pd_phase.id, _pd_diffractogram.id, or _audit.block_code, as necessary. Used to assign a unique character string to a block. Note that this code is not intended to be parsed; the concatenation of several strings is used in order to generate a string that can reasonably be expected to be unique. This code is assigned by the originator of the data set and is used for references between different CIF blocks. The ID will normally be created when the block is first created. It is possible to loop more than one ID for a block: if changes or additions are made to the block later, a new ID may be assigned, but the original name should be retained. The suggested format for the ID code is: ||| is the date and time the CIF was created or modified. is an arbitrary name assigned by the originator of the data set. It will usually match the name of the phase and possibly the name of the current CIF data block (i.e. the string xxxx in a data_xxxx identifier). It may be a sample name. is the name of the person who measured the diffractogram, or prepared or modified the CIF. is a unique name (as far as possible) for the data-collection instrument, preferably containing the instrument serial number for commercial instruments. It is also possible to use the Internet name or address for the instrument computer as a unique name. As blocks are created in a CIF, the original sample identifier (i.e. ) should be retained, but the may be changed and the will always change. The will usually match either the _pd_meas.datetime_initiated or the _pd_proc.info_datetime entry. Within each section of the code, the following characters may be used: A-Z a-z 0-9 # & * . : , - _ + / ( ) \ [ ] The sections are separated with vertical rules '|' which are not allowed within the sections. Blank spaces may also not be used. Capitalization may be used within the ID code but should not be considered significant - searches for data-set ID names should be case-insensitive. Date-time entries follow the standard RFC 3339 ABNF format 'yyyy-mm-ddThh:mm:ss{Z|[+-]zz:zz}'. An archive site that wishes to make CIFs available via the web may substitute the URL for the file containing the appropriate block for the final two sections of the ID ( and ). Note that this should not be done unless the archive site is prepared to keep the file available online indefinitely. ; _name.category_id pd_block _name.object_id id _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text loop_ _description_example.case 1991-09-15T16:54:00Z|Si-std|B.Toby|D500#1234-987 1991-09-15T16:54:00Z|SEPD7234|B.Toby|SEPD.IPNS.ANL.GOV save_ save_PD_BLOCK_DIFFRACTOGRAM _definition.id PD_BLOCK_DIFFRACTOGRAM _definition.scope Category _definition.class Loop _definition.update 2025-04-18 _description.text ; **DEPRECATED** Use _pd_diffractogram.id, as necessary. A number of diffractograms may contribute to the determination of the structure of a single phase. The _pd_block.id values of those diffractograms should be listed here. ; _name.category_id PD_GROUP _name.object_id PD_BLOCK_DIFFRACTOGRAM _category_key.name '_pd_block_diffractogram.id' save_ save_pd_block_diffractogram.id _definition.id '_pd_block_diffractogram.id' _definition_replaced.id 1 _definition_replaced.by '_pd_diffractogram.id' _alias.definition_id '_pd_block_diffractogram_id' _definition.update 2025-04-18 _description.text ; **DEPRECATED** Use _pd_diffractogram.id, as necessary. A block ID code (see _pd_block.id) that identifies diffraction data contained in a data block other than the current block. This will occur most frequently when more than one set of diffraction data is used for a structure determination. The data block containing the diffraction data will contain a _pd_block.id code matching the code in _pd_block_diffractogram.id. ; _name.category_id pd_block_diffractogram _name.object_id id _name.linked_item_id '_pd_block.id' _type.purpose Link _type.source Assigned _type.container Single _type.contents Text save_ save_PD_CALC_COMPONENT _definition.id PD_CALC_COMPONENT _definition.scope Category _definition.class Loop _definition.update 2023-01-08 _description.text ; This section is used for storing the phase-specific components of a computed diffractogram, such as intensities calculated from a Rietveld refinement. ; _name.category_id PD_GROUP _name.object_id PD_CALC_COMPONENT loop_ _category_key.name '_pd_calc_component.diffractogram_id' '_pd_calc_component.point_id' '_pd_calc_component.phase_id' _description_example.case ; _pd_phase.id A_PHASE _pd_diffractogram.id A_DIFFRACTOGRAM loop_ _pd_calc_component.point_id _pd_calc_component.intensity_total 0 25.994961 1 26.200290 2 26.404083 # further calculated points... ; _description_example.detail ; This shows the usual case where a single phase and diffractogram combination is present in a single data block; the values of _pd_calc_component.phase_id and _pd_calc_component.diffractogram_id are taken directly from the parent items _pd_phase.id and _pd_diffractogram.id. The first three data points of the calculated diffraction pattern corresponding only to the contribution of the phase with the _pd_phase.id value of 'A_PHASE', including any background, are given. The diffractogram to which this profile belongs has the _pd_diffractogram.id value of 'A_DIFFRACTOGRAM'. The values of _pd_calc_component.point_id must correspond to the _pd_data.point_id values to which the _pd_calc_component.intensity_total values belong. ; save_ save_pd_calc_component.diffractogram_id _definition.id '_pd_calc_component.diffractogram_id' _definition.update 2023-01-06 _description.text ; The diffractogram(s) (see _pd_diffractogram.id) to which these component intensities form part of the _pd_calc.intensity_total or _pd_calc.intensity_net values. ; _name.category_id pd_calc_component _name.object_id diffractogram_id _name.linked_item_id '_pd_diffractogram.id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_pd_calc_component.intensity_net _definition.id '_pd_calc_component.intensity_net' _definition.update 2022-10-12 _description.text ; Intensity values for the contribution of a phase to a computed diffractogram for each data point. Values should be computed at the same locations as the processed diffractogram, and thus the numbers of points will be defined by _pd_proc.number_of_points. Point positions may be defined using _pd_proc.2theta_range_*, _pd_proc.2theta_corrected, _pd_proc.d_spacing, or other appropriate x-coordinates. Use _pd_calc_component.intensity_net if the computed component contribution diffraction pattern does not include background or normalization corrections and thus is specified on the same scale as the _pd_proc.intensity_net values. In order to properly associate data between loops, _pd_calc_component.intensity_net must be looped with _pd_calc_component.point_id, and the measured/processed/calculated data must be looped with _pd_data.point_id. ; _name.category_id pd_calc_component _name.object_id intensity_net _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_pd_calc_component.intensity_total _definition.id '_pd_calc_component.intensity_total' _definition.update 2022-10-12 _description.text ; Intensity values for the contribution of a phase to a computed diffractogram for each data point. Values should be computed at the same locations as the processed diffractogram, and thus the numbers of points will be defined by _pd_proc.number_of_points. Point positions may be defined using _pd_proc.2theta_range_*, _pd_proc.2theta_corrected, _pd_proc.d_spacing, or other appropriate x-coordinates. Use _pd_calc_component.intensity_total if the computed component contribution diffraction pattern includes background or normalization corrections (or both) and thus is specified on the same scale as the observed intensities (_pd_meas.counts_* or _pd_meas.intensity_*). In order to properly associate data between loops, _pd_calc_component.intensity_net must be looped with _pd_calc_component.point_id, and the measured/processed/calculated data must be looped with _pd_data.point_id. ; _name.category_id pd_calc_component _name.object_id intensity_total _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_pd_calc_component.phase_id _definition.id '_pd_calc_component.phase_id' _definition.update 2023-01-06 _description.text ; The phase (see _pd_phase.id) from which the component intensities were calculated. ; _name.category_id pd_calc_component _name.object_id phase_id _name.linked_item_id '_pd_phase.id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_pd_calc_component.point_id _definition.id '_pd_calc_component.point_id' _definition.update 2022-10-12 _description.text ; Arbitrary label identifying a calculated component data point. Used to identify a specific entry in a list of values forming the calculated component diffractogram. The value of _pd_calc_component.point_id must be the same as the value of _pd_data.point_id given to the equivalent data point in the measured/processed/calculated diffractogram to which this component belongs. ; _name.category_id pd_calc_component _name.object_id point_id _name.linked_item_id '_pd_data.point_id' _type.purpose Link _type.source Assigned _type.container Single _type.contents Code save_ save_PD_CALC_OVERALL _definition.id PD_CALC_OVERALL _definition.scope Category _definition.class Set _definition.update 2025-06-19 _description.text ; Items in this category record overall features of the computed diffractogram. ; _name.category_id PD_GROUP _name.object_id PD_CALC_OVERALL _category_key.name '_pd_calc_overall.diffractogram_id' _description_example.case ; _pd_diffractogram.id DIFFRACTOGRAM_NUMBER_7 _pd_calc.method Rietveld _pd_calc_overall.component_presentation_order [ PHASE_A_ID PHASE_B_ID PHASE_C_ID ] loop_ _pd_data.point_id _pd_meas.2theta_scan _pd_meas.intensity_total _pd_calc.intensity_total _pd_calc.component_intensities_net 0 3.99875 1061.8 1076.653 [ 20.20 203.215 512.256 ] 1 4.03625 1053.9 1074.628 [ 21.34 204.535 513.156 ] 2 4.07375 1060.2 1072.667 [ 21.45 205.755 516.456 ] 3 4.11125 1017.3 1070.768 [ 21.55 206.975 513.256 ] #... ; _description_example.detail ; Tabulation of diffraction data consisting of measured and calculated data, where the calculated data also include intensities ascribed to the different phases which make up the model. The phases to which the intensities belong are given by the value of _pd_calc_overall.component_presentation_order. These values correspond to the _pd_phase.id values of the phases contributing to the current diffractogram. As _pd_calc.component_intensities_net is used, the intensities given do not include any background contribution. The category key value associated with _pd_data.point_id is given with every data point. The category key value associated with _pd_calc_overall.diffractogram_id and _pd_data.diffractogram_id would be taken as 'DIFFRACTOGRAM_NUMBER_7', the value of _pd_diffractogram.id given in the data block. ; save_ save_pd_calc.method _definition.id '_pd_calc.method' _alias.definition_id '_pd_calc_method' _definition.update 2023-01-18 _description.text ; A description of the method used for the calculation of the intensities in _pd_calc.intensity_*. If the pattern was calculated from crystal structure data for a single phase, the atom coordinates and other crystallographic information should be included in the datablock using the core CIF ATOM_SITE and CELL data items. If multiple phases were used, these should be listed in the pd_phase category. ; _name.category_id pd_calc_overall _name.object_id method _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'Rietveld' 'Pawley' 'Le Bail' 'Independent peak fitting' save_ save_pd_calc_overall.component_presentation_order _definition.id '_pd_calc_overall.component_presentation_order' _definition.update 2023-06-13 _description.text ; List of _pd_phase.id values specifying the order in which the individual phases' calculated components are given within _pd_calc.component_intensities_*. ; _name.category_id pd_calc_overall _name.object_id component_presentation_order _type.purpose Encode _type.source Assigned _type.container List _type.dimension '[]' _type.contents Code save_ save_pd_calc_overall.diffractogram_id _definition.id '_pd_calc_overall.diffractogram_id' _definition.update 2023-01-12 _description.text ; The diffractogram (see _pd_diffractogram.id) to which the associated features relate. ; _name.category_id pd_calc_overall _name.object_id diffractogram_id _name.linked_item_id '_pd_diffractogram.id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_PD_CALIB _definition.id PD_CALIB _definition.scope Category _definition.class Loop _definition.update 2023-06-05 _description.text ; This category is deprecated. Please see PD_CALIB_DETECTED_INTENSITY and PD_QPA_INTERNAL_STD. This section defines the parameters used for the calibration of the instrument that are used directly or indirectly in the interpretation of this data set. The information in this section of the CIF should generally be written when the intensities are first measured, but from then on should remain unchanged. Loops may be used for calibration information that differs by detector channel. ; _name.category_id PD_GROUP _name.object_id PD_CALIB _category_key.name '_pd_calib.detector_id' save_ save_pd_calib.detector_id _definition.id '_pd_calib.detector_id' _definition_replaced.id 1 _definition_replaced.by '_pd_calib_detected_intensity.detector_id' _alias.definition_id '_pd_calib_detector_id' _definition.update 2023-06-09 _description.text ; This item is deprecated. Please see _pd_calib_detected_intensity.detector_id. A code which identifies the detector or channel number in a position-sensitive, energy-dispersive or other multiple-detector instrument for which the individual instrument geometry is being defined. This code should match the code name used for _pd_instr_detector.id. ; _name.category_id pd_calib _name.object_id detector_id _name.linked_item_id '_pd_instr_detector.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save_pd_calib.detector_response _definition.id '_pd_calib.detector_response' _definition_replaced.id 1 _definition_replaced.by '_pd_calib_detected_intensity.detector_response' _alias.definition_id '_pd_calib_detector_response' _definition.update 2023-06-05 _description.text ; This item is deprecated. Please see _pd_calib_detected_intensity.detector_response. A value that indicates the relative sensitivity of each detector. This can compensate for differences in electronics, size and collimation. Usually, one detector or the mean for all detectors will be assigned the value of 1. ; _name.category_id pd_calib _name.object_id detector_response _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_pd_calib.detector_response_su _definition.id '_pd_calib.detector_response_su' _definition_replaced.id 1 _definition_replaced.by '_pd_calib_detected_intensity.detector_response_su' _definition.update 2023-06-05 _description.text ; This item is deprecated. Please see _pd_calib_detected_intensity.detector_response_su. Standard uncertainty of _pd_calib.detector_response. ; _name.category_id pd_calib _name.object_id detector_response_su _name.linked_item_id '_pd_calib.detector_response' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_calib.std_internal_mass_percent _definition.id '_pd_calib.std_internal_mass_percent' _definition_replaced.id 1 _definition_replaced.by '_pd_qpa_internal_std.mass_percent' _definition.update 2023-01-06 _description.text ; **DEPRECATED** Please see _pd_qpa_internal_std.mass_percent. Per cent presence of the internal standard specified by the data item _pd_calib.std_internal_name expressed as 100 times the mass of standard added divided by the sum of the mass of standard added and the original sample mass. ; _name.category_id pd_calib _name.object_id std_internal_mass_percent _type.purpose Measurand _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0:100.0 _units.code none save_ save_pd_calib.std_internal_mass_percent_su _definition.id '_pd_calib.std_internal_mass_percent_su' _definition_replaced.id 1 _definition_replaced.by '_pd_qpa_internal_std.mass_percent_su' _definition.update 2023-01-06 _description.text ; **DEPRECATED** Please see _pd_qpa_internal_std.mass_percent_su. Standard uncertainty of _pd_calib.std_internal_mass_percent. ; _name.category_id pd_calib _name.object_id std_internal_mass_percent_su _name.linked_item_id '_pd_calib.std_internal_mass_percent' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_calib.std_internal_name _definition.id '_pd_calib.std_internal_name' _definition_replaced.id 1 _definition_replaced.by . _alias.definition_id '_pd_calib_std_internal_name' _definition.update 2023-06-05 _description.text ; This item is deprecated. Please see PD_QPA_INTERNAL_STD for alternate methods of identifying an internal standard. Identity of material(s) used as an internal intensity standard. ; _name.category_id pd_calib _name.object_id std_internal_name _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'NIST 640a Silicon standard' 'Al2O3' save_ save_PD_CALIB_D_TO_TOF _definition.id PD_CALIB_D_TO_TOF _definition.scope Category _definition.class Loop _definition.update 2022-10-11 _description.text ; This section defines the parameters used for the calibration of time-of-flight from d-spacing for neutron data. The calibration equation is of the form: TOF = Sum( c~i~ * d^p~i~, i=0:N) where TOF is the time-of-flight in microseconds, d is the d-spacing in angstroms, c~i~ is the ith coefficient, and p~i~ is the ith power. A loop is used to specify all terms of the correction per histogram. ; _name.category_id PD_GROUP _name.object_id PD_CALIB_D_TO_TOF loop_ _category_key.name '_pd_calib_d_to_tof.diffractogram_id' '_pd_calib_d_to_tof.id' loop_ _description_example.case _description_example.detail ; loop_ _pd_calib_d_to_tof.id _pd_calib_d_to_tof.power _pd_calib_d_to_tof.coeff 0 0 -2.062 DIFC 1 746.8 t2 2 0.08099 ; ; Corresponds to the calibration equation: time_of_flight = -2.062 + 746.8 * d_spacing + 0.08099 * d_spacing^2^ ; ; loop_ _pd_calib_d_to_tof.id _pd_calib_d_to_tof.power _pd_calib_d_to_tof.coeff _pd_calib_d_to_tof.coeff_su 0 0 -2.062 2.09 DIFC 1 746.8 1.14 t2 2 0.08099 0.102 DIFB -1 0.00232 0.0013 ; ; Corresponds to the calibration equation: time_of_flight = -2.062 + 746.8 * d_spacing + 0.08099 * d_spacing^2^ + 0.00232 / d_spacing ; save_ save_pd_calib_d_to_tof.coeff _definition.id '_pd_calib_d_to_tof.coeff' _definition.update 2025-08-01 _description.text ; The value of the coefficient used in the equation to convert d-spacing into time-of-flight. ; _name.category_id pd_calib_d_to_tof _name.object_id coeff _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _method.purpose Definition _method.expression ; with pc as pd_calib_d_to_tof if (pc.power == 0) { _units.code = "microseconds" } else if (pc.power == 1) { _units.code = "microseconds_per_angstrom" } else if (pc.power == 2) { _units.code = "microseconds_per_angstrom_squared" } else if (pc.power == 3) { _units.code = "microseconds_per_angstrom_cubed" } else if (pc.power == -1) { _units.code = "angstroms_per_microsecond" } else _units.code = "unspecified" ; save_ save_pd_calib_d_to_tof.coeff_su _definition.id '_pd_calib_d_to_tof.coeff_su' _definition.update 2025-08-01 _description.text ; Standard uncertainty of _pd_calib_d_to_tof.coeff. ; _name.category_id pd_calib_d_to_tof _name.object_id coeff_su _name.linked_item_id '_pd_calib_d_to_tof.coeff' _type.purpose SU _type.source Related _type.container Single _type.contents Real _method.purpose Definition _method.expression ; with pc as pd_calib_d_to_tof if (pc.power == 0) { _units.code = "microseconds" } else if (pc.power == 1) { _units.code = "microseconds_per_angstrom" } else if (pc.power == 2) { _units.code = "microseconds_per_angstrom_squared" } else if (pc.power == 3) { _units.code = "microseconds_per_angstrom_cubed" } else if (pc.power == -1) { _units.code = "angstroms_per_microsecond" } else _units.code = "unspecified" ; save_ save_pd_calib_d_to_tof.diffractogram_id _definition.id '_pd_calib_d_to_tof.diffractogram_id' _definition.update 2023-01-12 _description.text ; The diffractogram (see _pd_diffractogram.id) to which the calibration relates. ; _name.category_id pd_calib_d_to_tof _name.object_id diffractogram_id _name.linked_item_id '_pd_diffractogram.id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_pd_calib_d_to_tof.id _definition.id '_pd_calib_d_to_tof.id' _definition.update 2022-09-30 _description.text ; An arbitrary code which identifies a specific term of the calibration equation. ; _name.category_id pd_calib_d_to_tof _name.object_id id _type.purpose Key _type.source Assigned _type.container Single _type.contents Code save_ save_pd_calib_d_to_tof.power _definition.id '_pd_calib_d_to_tof.power' _definition.update 2022-09-30 _description.text ; The value of the power used in the equation to convert d-spacing into time-of-flight. ; _name.category_id pd_calib_d_to_tof _name.object_id power _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _units.code none save_ save_PD_CALIB_DETECTED_INTENSITY _definition.id PD_CALIB_DETECTED_INTENSITY _definition.scope Category _definition.class Loop _definition.update 2025-06-27 _description.text ; This section defines the parameters used for the intensity calibration of the detectors which are used directly or indirectly in the interpretation of this data set. The information in this section of the CIF should generally be written when the intensities are first measured, but from then on should remain unchanged. Loops may be used for calibration information that differs by detector channel or ID. Common intensity calibration procedures include, but are not limited to: i) the application of a known, uniform, flood-field; or ii) scanning a detector bank across a peak, or the direct-beam. The above examples provide experimental methods to assign values to _pd_calib_detected_intensity.detector_response which place each detector on a common scale. Note that these are only indicative examples. This category is only intended to record detector-related response to a beam incident on the detector. To record variations in intensity during the measurement of a diffractogram, see _pd_meas.intensity_monitor and _pd_meas.counts_monitor. ; _name.category_id PD_GROUP _name.object_id PD_CALIB_DETECTED_INTENSITY _category_key.name '_pd_calib_detected_intensity.detector_id' loop_ _description_example.case _description_example.detail ; _audit_dataset.id cb6a263b-c573-4ec3-848e-cfa7e44f3ec6 loop_ _pd_calib_detected_intensity.detector_id _pd_calib_detected_intensity.detector_response _pd_calib_detected_intensity.detector_response_su _pd_calib_detected_intensity.diffractogram_id _pd_calib_detected_intensity.phase_id A 1 . DIFFRACTOGRAM_A 676A B 1.0350 0.0006 DIFFRACTOGRAM_B 676A ; ; The two detectors, A and B, have responses of 1 and 1.035, respectively, meaning that their measured intensities must be divided by these values to retrieve their true values. These response values were derived from an analysis of the diffraction patterns DIFFRACTOGRAM_A and DIFFRACTOGRAM_B, both of which contain the phase 676A. ; ; loop_ _pd_calib_detected_intensity.detector_id _pd_calib_detected_intensity.detector_response _pd_calib_detected_intensity.special_details 1_4913c6ed 1 'Scanned through direct beam.' 2_4913c6ed 0.973 'Scanned through direct beam.' 3_4913c6ed 0.997 'Scanned through direct beam.' 4_4913c6ed 1.039 'Scanned through direct beam.' ; ; A multi-detector system was scanned through the direct beam to calibrate the response of each detector to a constant-intensity source. The measured intensity derived from each detector must be divided by the given response to obtain the actual value. No diffraction pattern or phase was involved in the derivation of the response values. ; ; _audit_dataset.id cb6a263b-c573-4ec3-848e-cfa7e44f3ec6 _pd_diffractogram.id APATTERN loop_ _pd_data.point_id _pd_meas.detector_id _pd_meas.2theta_scan _pd_meas.intensity_total _pd_proc.intensity_total 1 A 10.00 1243.42(47) 1243.42(47) 2 B 10.01 1364.36(57) 1318.22(94) 3 A 10.02 1324.35(87) 1324.35(87) 4 B 10.03 1298.36(74) 1254.45(102) #... ; ; The detector responses of 1 and 1.035 for detectors A and B given in the first example have been applied to the raw measurements of APATTERN to give processed intensities ready for analysis. ; save_ save_pd_calib_detected_intensity.detector_id _definition.id '_pd_calib_detected_intensity.detector_id' _definition.update 2023-06-09 _description.text ; A code which identifies the detector to which the response is being defined. This code should match the code name used for _pd_instr_detector.id. ; _name.category_id pd_calib_detected_intensity _name.object_id detector_id _name.linked_item_id '_pd_instr_detector.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save_pd_calib_detected_intensity.detector_response _definition.id '_pd_calib_detected_intensity.detector_response' _definition.update 2023-04-07 _description.text ; A value that indicates the relative sensitivity of each detector. That is, a value of 0.5 indicates that the detector records half as much intensity as it should, and a value of 2 indicates that the detector records twice as much intensity as it should. To bring all detectors on to a common scale, the observed intensity should be divided by the value of _pd_calib_detected_intensity.detector_response This can compensate for differences in electronics, size and collimation. Usually, one detector, or the mean for all detectors, will be assigned the value of 1. ; _name.category_id pd_calib_detected_intensity _name.object_id detector_response _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_pd_calib_detected_intensity.detector_response_su _definition.id '_pd_calib_detected_intensity.detector_response_su' _definition.update 2023-01-21 _description.text ; Standard uncertainty of _pd_calib_detected_intensity.detector_response. ; _name.category_id pd_calib_detected_intensity _name.object_id detector_response_su _name.linked_item_id '_pd_calib_detected_intensity.detector_response' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_calib_detected_intensity.diffractogram_id _definition.id '_pd_calib_detected_intensity.diffractogram_id' _definition.update 2023-01-21 _description.text ; A code which identifies the particular diffractogram from which this intensity calibration was taken, if it was calibrated by a specimen. ; _name.category_id pd_calib_detected_intensity _name.object_id diffractogram_id _name.linked_item_id '_pd_diffractogram.id' _type.purpose Link _type.source Assigned _type.container Single _type.contents Text save_ save_pd_calib_detected_intensity.phase_id _definition.id '_pd_calib_detected_intensity.phase_id' _definition.update 2023-01-21 _description.text ; A code which identifies the particular phase from which this intensity was taken, if it was calibrated by a specimen. ; _name.category_id pd_calib_detected_intensity _name.object_id phase_id _name.linked_item_id '_pd_phase.id' _type.purpose Link _type.source Assigned _type.container Single _type.contents Text save_ save_pd_calib_detected_intensity.special_details _definition.id '_pd_calib_detected_intensity.special_details' _definition.update 2023-01-21 _description.text ; Description of detected intensity calibration details that cannot otherwise be recorded using other PD_CALIB_DETECTED_INTENSITY data items ; _name.category_id pd_calib_detected_intensity _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_PD_CALIB_INCIDENT_INTENSITY _definition.id PD_CALIB_INCIDENT_INTENSITY _definition.scope Category _definition.class Set _definition.update 2025-06-19 _description.text ; This section defines the parameters used for the incident intensity calibration of the instrument which is used directly or indirectly in the interpretation of this data set. The information in this section of the CIF should generally be written when the intensities are first measured, but from then on should remain unchanged. One common intensity calibration procedures involves data collection from a standard amount of crystalline sample, which allows a value to be assigned to _pd_calib_incident_intensity.incident_intensity, to place different diffractograms on a common scale. Note that this is only an indicative example. ; _name.category_id PD_GROUP _name.object_id PD_CALIB_INCIDENT_INTENSITY _category_key.name '_pd_calib_incident_intensity.instr_id' loop_ _description_example.case _description_example.detail ; _pd_calib_incident_intensity.instr_id a3643812 _pd_calib_incident_intensity.incident_counts 4231 _pd_calib_incident_intensity.special_details 'From beam monitor.' ; ; The number of counts incident on the specimen in the instrument identified as a3643812 is 4231, as measured by a beam monitor. The uncertainty on the incident counts is given as the square root of the counts. ; ; _pd_calib_incident_intensity.instr_id 9deaa4f1 _pd_calib_incident_intensity.incident_intensity 453.3 _pd_calib_incident_intensity.incident_intensity_su 1.6 _pd_calib_incident_intensity.diffractogram_id STANDARD_30ffb964 _pd_calib_incident_intensity.phase_id SRM1796_15341c3a ; ; In the instrument identified as 9deaa4f1, the intensity incident on the specimen is 453.3 ± 1.6. This was determined through an analysis of the diffractogram, STANDARD_30ffb964, which contains the phase, SRM1796_15341c3a. ; ; _pd_instr.id a3643812 _pd_diffractogram.id WHITE_POWDER loop_ _pd_data.point_id _pd_meas.2theta_scan _pd_meas.counts_total _pd_proc.intensity_total _pd_proc.intensity_total_su 1 10.02 2774 0.6556 0.0160 2 10.04 2923 0.6909 0.0166 3 10.06 3096 0.7317 0.0173 4 10.08 3159 0.7466 0.0176 # ... ; ; The measured intensities for the diffractogram "WHITE_POWDER" collected on the instrument "a3643812" have been processed to give the normalised intensity at each point in the scan using the incident intensity calibration linked to that instrument. The SU values have also been calculated for the _pd_proc.intensity_total values. ; save_ save_pd_calib_incident_intensity.diffractogram_id _definition.id '_pd_calib_incident_intensity.diffractogram_id' _definition.update 2023-01-21 _description.text ; A code which identifies the particular diffractogram from which this intensity calibration was taken, if it was calibrated by a specimen. ; _name.category_id pd_calib_incident_intensity _name.object_id diffractogram_id _name.linked_item_id '_pd_diffractogram.id' _type.purpose Link _type.source Assigned _type.container Single _type.contents Text save_ save_pd_calib_incident_intensity.incident_counts _definition.id '_pd_calib_incident_intensity.incident_counts' _definition.update 2023-06-17 _description.text ; A value that indicates the number of counts incident on the specimen per second. This value is a constant for each diffractogram. For point-wise corrections, see _pd_meas.counts_monitor. Standard uncertainties should not be quoted for this value. If the standard uncertainties differ from the square root of the number of counts, _pd_calib_incident_intensity.incident_intensity should be used. ; _name.category_id pd_calib_incident_intensity _name.object_id incident_counts _type.purpose Number _type.source Derived _type.container Single _type.contents Integer _enumeration.range 0: _units.code counts_per_second save_ save_pd_calib_incident_intensity.incident_intensity _definition.id '_pd_calib_incident_intensity.incident_intensity' _definition.update 2023-01-21 _description.text ; A value that indicates the intensity incident on the specimen per second. This value is a constant for each diffractogram. For point-wise corrections, see _pd_meas.intensity_monitor. Use this entry for measurements where intensity values are not counts (use _pd_calib_incident_intensity.incident_counts for event-counting measurements, where the standard uncertainty is estimated as the square root of the number of counts). ; _name.category_id pd_calib_incident_intensity _name.object_id incident_intensity _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code hertz save_ save_pd_calib_incident_intensity.incident_intensity_su _definition.id '_pd_calib_incident_intensity.incident_intensity_su' _definition.update 2023-06-17 _description.text ; Standard uncertainty of _pd_calib_incident_intensity.incident_intensity. ; _name.category_id pd_calib_incident_intensity _name.object_id incident_intensity_su _name.linked_item_id '_pd_calib_incident_intensity.incident_intensity' _units.code hertz _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_calib_incident_intensity.instr_id _definition.id '_pd_calib_incident_intensity.instr_id' _definition.update 2023-06-10 _description.text ; The instrument (see _pd_instr.id) to which the calibration relates. ; _name.category_id pd_calib_incident_intensity _name.object_id instr_id _name.linked_item_id '_pd_instr.id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_pd_calib_incident_intensity.phase_id _definition.id '_pd_calib_incident_intensity.phase_id' _definition.update 2023-01-21 _description.text ; A code which identifies the particular phase from which this intensity was taken, if it was calibrated by a specimen. ; _name.category_id pd_calib_incident_intensity _name.object_id phase_id _name.linked_item_id '_pd_phase.id' _type.purpose Link _type.source Assigned _type.container Single _type.contents Text save_ save_pd_calib_incident_intensity.special_details _definition.id '_pd_calib_incident_intensity.special_details' _definition.update 2023-01-21 _description.text ; Description of intensity calibration details that cannot otherwise be recorded using other PD_CALIB_INCIDENT_INTENSITY data items ; _name.category_id pd_calib_incident_intensity _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_PD_CALIB_OFFSET _definition.id PD_CALIB_OFFSET _definition.scope Category _definition.class Loop _definition.update 2023-06-05 _description.text ; This category is deprecated. Please see PD_CALIB_XCOORD and PD_CALIB_XCOORD_OVERALL. Data items in this category define an offset angle (in degrees) used to calibrate 2θ (as defined in _pd_meas.2theta_*). Calibration is done by adding the offset: 2θ~calibrated~ = 2θ~measured~ + 2θ~offset~ For cases where the _pd_calib.2theta_offset value is not a constant, but rather varies with 2θ, a set of offset values is supplied in a loop. In this case, the value where the offset has been determined can be specified as _pd_calib.2theta_off_point. Alternatively, a range where the offset is applicable can be specified using _pd_calib.2theta_off_min and _pd_calib.2theta_off_max. ; _name.category_id PD_GROUP _name.object_id PD_CALIB_OFFSET loop_ _category_key.name '_pd_calib_offset.id' '_pd_calib_offset.detector_id' save_ save_pd_calib.2theta_off_max _definition.id '_pd_calib.2theta_off_max' _definition_replaced.id 1 _definition_replaced.by . _alias.definition_id '_pd_calib_2theta_off_max' _definition.update 2023-06-05 _description.text ; This item is deprecated. Please see PD_CALIB_XCOORD. In general, calibrations are now carried out over the given range, removing the need to explicitly provide minima and maxima. The maximum nominal 2θ value to which the offset given by _pd_calib.2theta_offset applies. ; _name.category_id pd_calib_offset _name.object_id 2theta_off_max _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range -180.0:180.0 _units.code degrees save_ save_pd_calib.2theta_off_min _definition.id '_pd_calib.2theta_off_min' _definition_replaced.id 1 _definition_replaced.by . _alias.definition_id '_pd_calib_2theta_off_min' _definition.update 2023-06-05 _description.text ; This item is deprecated. Please see PD_CALIB_XCOORD. In general, calibrations are now carried out over the given range, removing the need to explicitly provide minima and maxima. The minimum nominal 2θ value to which the offset given by _pd_calib.2theta_offset applies. ; _name.category_id pd_calib_offset _name.object_id 2theta_off_min _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range -180.0:180.0 _units.code degrees save_ save_pd_calib.2theta_off_point _definition.id '_pd_calib.2theta_off_point' _definition_replaced.id 1 _definition_replaced.by '_pd_calib_xcoord.nominal_2theta' _alias.definition_id '_pd_calib_2theta_off_point' _definition.update 2025-06-28 _description.text ; This item is deprecated. Please see _pd_calib_xcoord.nominal_2theta. The nominal 2θ value to which the offset given in _pd_calib.2theta_offset applies. ; _name.category_id pd_calib_offset _name.object_id 2theta_off_point _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range -180.0:180.0 _units.code degrees save_ save_pd_calib.2theta_offset _definition.id '_pd_calib.2theta_offset' _definition_replaced.id 1 _definition_replaced.by . _alias.definition_id '_pd_calib_2theta_offset' _definition.update 2025-06-28 _description.text ; This item is deprecated. Please see _pd_calib_xcoord.actual_2theta. _pd_calib.2theta_offset defines an offset angle (in degrees) used to calibrate 2θ (as defined in _pd_meas.2theta_*). Calibration is done by adding the offset: 2θ~calibrated~ = 2θ~measured~ + 2θ~offset~ ; _name.category_id pd_calib_offset _name.object_id 2theta_offset _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range -180.0:180.0 _units.code degrees save_ save_pd_calib.2theta_offset_su _definition.id '_pd_calib.2theta_offset_su' _definition_replaced.id 1 _definition_replaced.by . _definition.update 2025-06-28 _description.text ; This item is deprecated. Please see _pd_calib_xcoord.actual_2theta_su. Standard uncertainty of _pd_calib.2theta_offset. ; _name.category_id pd_calib_offset _name.object_id 2theta_offset_su _name.linked_item_id '_pd_calib.2theta_offset' _units.code degrees _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_calib_offset.detector_id _definition.id '_pd_calib_offset.detector_id' _definition_replaced.id 1 _definition_replaced.by '_pd_calib_xcoord.detector_id' _definition.update 2025-06-28 _description.text ; This item is deprecated. Please see _pd_calib_xcoord.detector_id. The detector to which the offset values relate. As a default value is defined, the detector id may be omitted if only a single detector is present. ; _name.category_id pd_calib_offset _name.object_id detector_id _name.linked_item_id '_pd_calib.detector_id' _type.purpose Link _type.source Assigned _type.container Single _type.contents Code _enumeration.default . save_ save_pd_calib_offset.id _definition.id '_pd_calib_offset.id' _definition_replaced.id 1 _definition_replaced.by '_pd_calib_xcoord.id' _definition.update 2023-06-05 _description.text ; This item is deprecated. Please see _pd_calib_xcoord.id. An arbitrary code which identifies a particular 2θ offset description. As a default value is defined, this may be omitted if only a single offset is provided. ; _name.category_id pd_calib_offset _name.object_id id _type.purpose Key _type.source Assigned _type.container Single _type.contents Code _enumeration.default . save_ save_PD_CALIB_STD _definition.id PD_CALIB_STD _definition.scope Category _definition.class Loop _definition.update 2025-07-07 _description.text ; This category is deprecated. Please see PD_CALIB_DETECTED_INTENSITY, PD_CALIB_INCIDENT_INTENSITY, PD_CALIB_XCOORD_OVERALL, and DIFFRN_RADIATION_WAVELENGTH. This category identifies the external standards used for the calibration of the instrument that are used directly or indirectly in the interpretation of this data set. The information in this section of the CIF should generally be written when the intensities are first measured, but from then on should remain unchanged. Loops may be used for calibration information that differs by detector channel or when multiple standards are used (for example, separately for angular and gain calibration). For quantitative phase analysis by the external standard approach, please see PD_QPA_EXTERNAL_STD. ; _name.category_id PD_GROUP _name.object_id PD_CALIB_STD loop_ _category_key.name '_pd_calib_std.detector_id' '_pd_calib_std.external_block_id' save_ save_pd_calib_std.detector_id _definition.id '_pd_calib_std.detector_id' loop_ _definition_replaced.id _definition_replaced.by 1 '_pd_calib_detected_intensity.detector_id' 2 '_pd_calib_xcoord.detector_id' 3 '_pd_calib_xcoord.nominal_channel' _definition.update 2025-07-09 _description.text ; This item is deprecated. Please see _pd_calib_detected_intensity.detector_id, _pd_calib_xcoord.detector_id, or _pd_calib_xcoord.nominal_channel, as necessary. A code which identifies the detector or channel number in a position-sensitive, energy-dispersive or other multiple-detector instrument for which the individual instrument geometry is being defined. This code should match the code name used for _pd_instr_detector.id. ; _name.category_id pd_calib_std _name.object_id detector_id _name.linked_item_id '_pd_instr_detector.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code _enumeration.default . save_ save_pd_calib_std.external_block_id _definition.id '_pd_calib_std.external_block_id' loop_ _definition_replaced.id _definition_replaced.by 1 '_pd_calib_detected_intensity.diffractogram_id' 2 '_pd_calib_incident_intensity.diffractogram_id' 3 '_diffrn_radiation_wavelength.diffractogram_id' 4 '_pd_calib_xcoord_overall.diffractogram_id' _alias.definition_id '_pd_calib_std_external_block_id' _definition.update 2025-06-20 _description.text ; This item is deprecated. Please see: - _pd_calib_detected_intensity.diffractogram_id - _pd_calib_incident_intensity.diffractogram_id - _pd_calib_xcoord_overall.diffractogram_id - _diffrn_radiation_wavelength.diffractogram_id as necessary. Identifies the _pd_block.id used as an external standard for the diffraction angle or the intensity calibrations. For quantitative phase analysis by the external standard approach, please see PD_QPA_EXTERNAL_STD. ; _name.category_id pd_calib_std _name.object_id external_block_id _name.linked_item_id '_pd_block.id' _type.purpose Link _type.source Assigned _type.container Single _type.contents Text save_ save_pd_calib_std.external_name _definition.id '_pd_calib_std.external_name' _definition_replaced.id 1 _definition_replaced.by . _alias.definition_id '_pd_calib_std_external_name' _definition.update 2025-07-07 _description.text ; This item is deprecated. Please see: - PD_CALIB_DETECTED_INTENSITY - PD_CALIB_INCIDENT_INTENSITY - PD_CALIB_XCOORD - PD_CALIB_XCOORD_OVERALL - DIFFRN_RADIATION_WAVELENGTH as necessary, for information on how to identify the external standard used. Identifies the name of the material used as an external standard for the diffraction angle or the intensity calibrations. ; _name.category_id pd_calib_std _name.object_id external_name _type.purpose Describe _type.source Assigned _type.container Single _type.contents Text save_ save_PD_CALIB_XCOORD _definition.id PD_CALIB_XCOORD _definition.scope Category _definition.class Loop _definition.update 2025-06-19 _description.text ; This category allows for the calibration of various X-coordinate axes used in powder diffraction data sets by mapping a nominal X-coordinate value to an actual X-coordinate value. Supported X-coordinate axes include: - 2theta - d-spacing - detected energy - incident energy - position - Q (momentum transfer) - time-of-flight - wavelength - channel number This mapping would usually be used to correct for systematic errors in the X-coordinate axis, such as those caused by miscalibration of the instrument, eg mapping measured 2\q values to corrected 2\q values, or to provide a calibration for mapping a detector channel number to an actual detected energy, d-spacing, or momentum transfer value. In general, any number of nominal-to-actual calibrations could be provided. Each line in the loop fixes the mapping from a nominal value to an actual value. In essence, this is a machine-readable table of values that would otherwise be given in a human-readable equation in _pd_calibration.conversion_eqn. Every datapoint in a diffractogram to be calibrated may not have an equivalent value in the calibration table. In this case, an interpolation must be made to obtain a value for each data point. This category is not designed to correct for misaligned specimens - see _pd_proc.* for the related X-coordinate data names. See also PD_CALIB_XCOORD_OVERALL. ; _name.category_id PD_GROUP _name.object_id PD_CALIB_XCOORD loop_ _category_key.name '_pd_calib_xcoord.id' '_pd_calib_xcoord.xcoord_overall_id' loop_ _description_example.case _description_example.detail ; data_calibrationinformation _pd_diffractogram.id CALIBRATION_DIFFRACTOGRAM _pd_diffractogram.instr_id INSTRUMENT_1 _pd_calib_xcoord_overall.id main_calibration _pd_calib_xcoord_overall.diffractogram_id CALIBRATION_DIFFRACTOGRAM loop_ _pd_calib_xcoord.id _pd_calib_xcoord.nominal_2theta _pd_calib_xcoord.actual_2theta a 10.01 10.011 b 10.03 10.032 c 10.05 10.053 d 10.07 10.074 # ... loop_ _pd_data.point_id _pd_meas.2theta_scan _pd_proc.2theta_corrected _pd_meas.counts_total _pd_calc.intensity_total 1 10.01 10.011 1234 1234.1 2 10.03 10.033 1235 1235.3 3 10.05 10.055 1352 1236.5 4 10.07 10.077 1324 1237.7 # ... data_unknownsample _pd_diffractogram.id UNKNOWN_DIFFRACTOGRAM _pd_diffractogram.instr_id INSTRUMENT_1 loop_ _pd_data.point_id _pd_meas.2theta_scan _pd_proc.2theta_corrected _pd_meas.counts_total A 10.02 10.022 3134 B 10.04 10.044 3335 C 10.06 10.066 3452 D 10.08 10.088 3324 # ... ; ; The data block "calibrationinformation" contains a diffractogram identified as "CALIBRATION_DIFFRACTOGRAM", which was collected on the instrument identified as "INSTRUMENT_1", to act as a calibration standard for the 2θ axis. The measured and processed 2θ values from the resultant analysis were taken as the nominal and actual values, respectively, for the calibration. These values can be used to calibrate the 2θ axis of other diffractograms collected on the same instrument. The calibration is given the overall id of 'main_calibration', to link the source of the calibration to the individual loop values. The data block "unknownsample" contains a diffractogram identified as "UNKNOWN_DIFFRACTOGRAM", which was collected on the same instrument, "INSTRUMENT_1". To check if any X-coordinate calibration is available, the instrument id "INSTRUMENT_1" is compared against any entries in _pd_calib_xcoord_overall.diffractogram_id and if a match is found, the X-coordinate calibration could be used to correct the _pd_meas.2theta_scan values in the loop by either direct value replacement, or an interpolation. ; ; _pd_diffractogram.id TOF_STD _pd_diffractogram.instr_id tof-instrument-1 _pd_calib_xcoord_overall.id tof-calibration _pd_calib_xcoord_overall.diffractogram_id TOF_STD loop_ _pd_calib_xcoord.id _pd_calib_xcoord.detector_id _pd_calib_xcoord.nominal_time_of_flight _pd_calib_xcoord.actual_d_spacing 1 A 1110.301000 1.489225 2 A 1114.742200 1.495170 3 A 1119.201170 1.501138 4 A 1123.677980 1.507131 ... loop_ _pd_data.point_id _pd_meas.detector_id _pd_meas.time_of_flight _pd_proc.d_spacing _pd_proc.intensity_total _pd_calc.intensity_total i A 1110.301000 1.489225 0.600083 0.553025 ii A 1114.742200 1.495170 0.635318 0.571286 iii A 1119.201170 1.501138 0.646909 0.593895 iv A 1123.677980 1.507131 0.655807 0.620014 ... ; ; A diffractogram identified as "TOF_STD" was collected on the instrument identified as "tof-instrument-1" to act as a calibration standard to allow the calculation of d-spacing from time-of-flight. The measured TOF and processed d-spacing values from the resultant analysis are taken as the nominal and actual values, respectively, for the calibration. The calibration is given the overall id of 'tof-calibration', to allow other diffractograms to refer to it. ; ; _pd_diffractogram.id SAMPLE_1 _pd_diffractogram.instr_id tof-instrument-1 loop_ _pd_data.point_id _pd_meas.detector_id _pd_meas.time_of_flight _pd_proc.intensity_total 1 A 1137.216120 0.746836 2 A 1141.764990 0.728226 3 A 1146.332050 0.734770 4 A 1150.917370 0.767760 ... ; ; A diffractogram identified as "SAMPLE_1" was collected on the instrument identified as "tof-instrument-1". Knowing the instrument and detector id values, the correct calibration can be found by looking up the _pd_instr.id value associated with the diffractogram id recorded in _pd_calib_xcoord_overall.diffractogram_id, and then the detector id value associated with the _pd_calib_xcoord_overall.id value in the loop. ; save_ save_pd_calib_xcoord.actual_2theta _definition.id '_pd_calib_xcoord.actual_2theta' _definition.update 2025-06-19 _description.text ; The actual 2\q value to which the equivalent looped nominal value applies as given by _pd_calib_xcoord.nominal_*. That is, this provides a mapping between the aforementioned actual value and another nominal value as given by _pd_calib_xcoord.nominal_*. ; _name.category_id pd_calib_xcoord _name.object_id actual_2theta _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range -180.0:180.0 _units.code degrees save_ save_pd_calib_xcoord.actual_2theta_su _definition.id '_pd_calib_xcoord.actual_2theta_su' _definition.update 2025-06-19 _description.text ; Standard uncertainty of _pd_calib_xcoord.actual_2theta. ; _name.category_id pd_calib_xcoord _name.object_id actual_2theta_su _name.linked_item_id '_pd_calib_xcoord.actual_2theta' _units.code degrees _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_calib_xcoord.actual_d_spacing _definition.id '_pd_calib_xcoord.actual_d_spacing' _definition.update 2025-06-19 _description.text ; The actual d-spacing value to which the equivalent looped nominal value applies as given by _pd_calib_xcoord.nominal_*. That is, this provides a mapping between the aforementioned actual value and another nominal value of as given by _pd_calib_xcoord.nominal_*. ; _name.category_id pd_calib_xcoord _name.object_id actual_d_spacing _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save_pd_calib_xcoord.actual_d_spacing_su _definition.id '_pd_calib_xcoord.actual_d_spacing_su' _definition.update 2025-06-19 _description.text ; Standard uncertainty of _pd_calib_xcoord.actual_d_spacing. ; _name.category_id pd_calib_xcoord _name.object_id actual_d_spacing_su _name.linked_item_id '_pd_calib_xcoord.actual_d_spacing' _units.code angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_calib_xcoord.actual_energy_detection _definition.id '_pd_calib_xcoord.actual_energy_detection' _definition.update 2025-06-19 _description.text ; The actual detected energy value to which the equivalent looped nominal value applies as given by _pd_calib_xcoord.nominal_*. That is, this provides a mapping between the aforementioned actual value and another nominal value of as given by _pd_calib_xcoord.nominal_*. See _pd_proc.energy_detection. ; _name.category_id pd_calib_xcoord _name.object_id actual_energy_detection _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code electron_volts save_ save_pd_calib_xcoord.actual_energy_detection_su _definition.id '_pd_calib_xcoord.actual_energy_detection_su' _definition.update 2025-06-19 _description.text ; Standard uncertainty of _pd_calib_xcoord.actual_energy_detection. ; _name.category_id pd_calib_xcoord _name.object_id actual_energy_detection_su _name.linked_item_id '_pd_calib_xcoord.actual_energy_detection' _units.code electron_volts _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_calib_xcoord.actual_energy_incident _definition.id '_pd_calib_xcoord.actual_energy_incident' _definition.update 2025-06-19 _description.text ; The actual incident energy value to which the equivalent looped nominal value applies as given by _pd_calib_xcoord.nominal_*. That is, this provides a mapping between the aforementioned actual value and another nominal value of as given by _pd_calib_xcoord.nominal_*. See _pd_proc.energy_incident. ; _name.category_id pd_calib_xcoord _name.object_id actual_energy_incident _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code electron_volts save_ save_pd_calib_xcoord.actual_energy_incident_su _definition.id '_pd_calib_xcoord.actual_energy_incident_su' _definition.update 2025-06-19 _description.text ; Standard uncertainty of _pd_calib_xcoord.actual_energy_incident. ; _name.category_id pd_calib_xcoord _name.object_id actual_energy_incident_su _name.linked_item_id '_pd_calib_xcoord.actual_energy_incident' _units.code electron_volts _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_calib_xcoord.actual_position _definition.id '_pd_calib_xcoord.actual_position' _definition.update 2025-06-19 _description.text ; The actual position value to which the equivalent looped nominal value applies as given by _pd_calib_xcoord.nominal_*. That is, this provides a mapping between the aforementioned actual value and another nominal value of as given by _pd_calib_xcoord.nominal_*. ; _name.category_id pd_calib_xcoord _name.object_id actual_position _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _units.code millimetres save_ save_pd_calib_xcoord.actual_position_su _definition.id '_pd_calib_xcoord.actual_position_su' _definition.update 2025-06-19 _description.text ; Standard uncertainty of _pd_calib_xcoord.actual_position. ; _name.category_id pd_calib_xcoord _name.object_id actual_position_su _name.linked_item_id '_pd_calib_xcoord.actual_position' _units.code millimetres _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_calib_xcoord.actual_recip_len_q _definition.id '_pd_calib_xcoord.actual_recip_len_q' _definition.update 2025-06-19 _description.text ; The actual Q value (|Q|= 2π/d) to which the equivalent looped nominal value applies as given by _pd_calib_xcoord.nominal_*. That is, this provides a mapping between the aforementioned actual value and another nominal value of as given by _pd_calib_xcoord.nominal_*. ; _name.category_id pd_calib_xcoord _name.object_id actual_recip_len_q _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code reciprocal_angstroms save_ save_pd_calib_xcoord.actual_recip_len_q_su _definition.id '_pd_calib_xcoord.actual_recip_len_q_su' _definition.update 2025-06-19 _description.text ; Standard uncertainty of _pd_calib_xcoord.actual_recip_len_q. ; _name.category_id pd_calib_xcoord _name.object_id actual_recip_len_q_su _name.linked_item_id '_pd_calib_xcoord.actual_recip_len_q' _units.code reciprocal_angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_calib_xcoord.actual_time_of_flight _definition.id '_pd_calib_xcoord.actual_time_of_flight' _definition.update 2025-06-19 _description.text ; The actual time-of-flight value to which the equivalent looped nominal value applies as given by _pd_calib_xcoord.nominal_*. That is, this provides a mapping between the aforementioned actual value and another nominal value of as given by _pd_calib_xcoord.nominal_*. ; _name.category_id pd_calib_xcoord _name.object_id actual_time_of_flight _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code microseconds save_ save_pd_calib_xcoord.actual_time_of_flight_su _definition.id '_pd_calib_xcoord.actual_time_of_flight_su' _definition.update 2025-06-19 _description.text ; Standard uncertainty of _pd_calib_xcoord.actual_time_of_flight. ; _name.category_id pd_calib_xcoord _name.object_id actual_time_of_flight_su _name.linked_item_id '_pd_calib_xcoord.actual_time_of_flight' _units.code microseconds _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_calib_xcoord.actual_wavelength _definition.id '_pd_calib_xcoord.actual_wavelength' _definition.update 2025-06-19 _description.text ; The actual wavelength value to which the equivalent looped nominal value applies as given by _pd_calib_xcoord.nominal_*. That is, this provides a mapping between the aforementioned actual value and another nominal value of as given by _pd_calib_xcoord.nominal_*. See _pd_proc.wavelength. ; _name.category_id pd_calib_xcoord _name.object_id actual_wavelength _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save_pd_calib_xcoord.actual_wavelength_su _definition.id '_pd_calib_xcoord.actual_wavelength_su' _definition.update 2025-06-19 _description.text ; Standard uncertainty of _pd_calib_xcoord.actual_wavelength. ; _name.category_id pd_calib_xcoord _name.object_id actual_wavelength_su _name.linked_item_id '_pd_calib_xcoord.actual_wavelength' _units.code angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_calib_xcoord.detector_id _definition.id '_pd_calib_xcoord.detector_id' _definition.update 2025-06-19 _description.text ; A code which identifies the detector for which the associated nominal and/or actual values apply. This code should match the code name used for _pd_instr_detector.id. That is, this provides a mapping between the aforementioned detector value and another nominal and/or actual value of as given by _pd_calib_xcoord.nominal_* and/or _pd_calib_xcoord.actual_*.. ; _name.category_id pd_calib_xcoord _name.object_id detector_id _name.linked_item_id '_pd_instr_detector.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save_pd_calib_xcoord.id _definition.id '_pd_calib_xcoord.id' _definition.update 2023-01-17 _description.text ; A arbitrary code to uniquely identify each X-coordinate calibration. ; _name.category_id pd_calib_xcoord _name.object_id id _type.purpose Key _type.source Assigned _type.container Single _type.contents Text save_ save_pd_calib_xcoord.nominal_2theta _definition.id '_pd_calib_xcoord.nominal_2theta' _definition.update 2025-06-19 _description.text ; The nominal 2\q value to which the equivalent looped actual value applies as given by _pd_calib_xcoord.actual_*. That is, this provides a mapping between the aforementioned nominal value and another actual value of as given by _pd_calib_xcoord.actual_*. ; _name.category_id pd_calib_xcoord _name.object_id nominal_2theta _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range -180.0:180.0 _units.code degrees save_ save_pd_calib_xcoord.nominal_channel _definition.id '_pd_calib_xcoord.nominal_channel' _definition.update 2025-06-28 _description.text ; The nominal channel number to which the equivalent looped actual value applies as given by _pd_calib_xcoord.actual_*. That is, this provides a mapping between the aforementioned nominal value and another actual value of as given by _pd_calib_xcoord.actual_*. ; _name.category_id pd_calib_xcoord _name.object_id nominal_channel _type.purpose Number _type.source Assigned _type.container Single _type.contents Integer _units.code none save_ save_pd_calib_xcoord.nominal_d_spacing _definition.id '_pd_calib_xcoord.nominal_d_spacing' _definition.update 2025-06-19 _description.text ; The nominal d-spacing value to which the equivalent looped actual value applies as given by _pd_calib_xcoord.actual_*. That is, this provides a mapping between the aforementioned nominal value and another actual value of as given by _pd_calib_xcoord.actual_*. ; _name.category_id pd_calib_xcoord _name.object_id nominal_d_spacing _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save_pd_calib_xcoord.nominal_energy_detection _definition.id '_pd_calib_xcoord.nominal_energy_detection' _definition.update 2025-06-19 _description.text ; The nominal detected energy value to which the equivalent looped actual value applies as given by _pd_calib_xcoord.actual_*. That is, this provides a mapping between the aforementioned nominal value and another actual value of as given by _pd_calib_xcoord.actual_*. See _pd_proc.energy_detection. ; _name.category_id pd_calib_xcoord _name.object_id nominal_energy_detection _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code electron_volts save_ save_pd_calib_xcoord.nominal_energy_incident _definition.id '_pd_calib_xcoord.nominal_energy_incident' _definition.update 2025-06-19 _description.text ; The nominal incident energy value to which the equivalent looped actual value applies as given by _pd_calib_xcoord.actual_*. That is, this provides a mapping between the aforementioned nominal value and another actual value of as given by _pd_calib_xcoord.actual_*. See _pd_proc.energy_incident. ; _name.category_id pd_calib_xcoord _name.object_id nominal_energy_incident _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code electron_volts save_ save_pd_calib_xcoord.nominal_position _definition.id '_pd_calib_xcoord.nominal_position' _definition.update 2025-06-19 _description.text ; The nominal position value to which the equivalent looped actual value applies as given by _pd_calib_xcoord.actual_*. That is, this provides a mapping between the aforementioned nominal value and another actual value of as given by _pd_calib_xcoord.actual_*. ; _name.category_id pd_calib_xcoord _name.object_id nominal_position _type.purpose Number _type.source Derived _type.container Single _type.contents Real _units.code millimetres save_ save_pd_calib_xcoord.nominal_recip_len_q _definition.id '_pd_calib_xcoord.nominal_recip_len_q' _definition.update 2025-06-19 _description.text ; The nominal Q value (|Q|= 2π/d) to which the equivalent looped actual value applies as given by _pd_calib_xcoord.actual_*. That is, this provides a mapping between the aforementioned nominal value and another actual value of as given by _pd_calib_xcoord.actual_*. ; _name.category_id pd_calib_xcoord _name.object_id nominal_recip_len_q _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code reciprocal_angstroms save_ save_pd_calib_xcoord.nominal_time_of_flight _definition.id '_pd_calib_xcoord.nominal_time_of_flight' _definition.update 2025-06-19 _description.text ; The nominal time-of-flight value to which the equivalent looped actual value applies as given by _pd_calib_xcoord.actual_*. That is, this provides a mapping between the aforementioned nominal value and another actual value of as given by _pd_calib_xcoord.actual_*. ; _name.category_id pd_calib_xcoord _name.object_id nominal_time_of_flight _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code microseconds save_ save_pd_calib_xcoord.nominal_wavelength _definition.id '_pd_calib_xcoord.nominal_wavelength' _definition.update 2025-06-19 _description.text ; The nominal wavelength value to which the equivalent looped actual value applies as given by _pd_calib_xcoord.actual_*. That is, this provides a mapping between the aforementioned nominal value and another actual value of as given by _pd_calib_xcoord.actual_*. See _pd_proc.wavelength. ; _name.category_id pd_calib_xcoord _name.object_id nominal_wavelength _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save_pd_calib_xcoord.xcoord_overall_id _definition.id '_pd_calib_xcoord.xcoord_overall_id' _definition.update 2023-07-10 _description.text ; A code which identifies the particular set of overall calibration conditions under which the calibration was calculated. ; _name.category_id pd_calib_xcoord _name.object_id xcoord_overall_id _name.linked_item_id '_pd_calib_xcoord_overall.id' _type.purpose Link _type.source Assigned _type.container Single _type.contents Text save_ save_PD_CALIB_XCOORD_OVERALL _definition.id PD_CALIB_XCOORD_OVERALL _definition.scope Category _definition.class Set _definition.update 2025-06-19 _description.text ; This category gives the overall information about the x-coordinate calibration applied to a given diffractogram. See PD_CALIB_XCOORD. ; _name.category_id PD_GROUP _name.object_id PD_CALIB_XCOORD_OVERALL _category_key.name '_pd_calib_xcoord_overall.id' loop_ _description_example.case _description_example.detail ; _pd_calib_xcoord_overall.id 904bbf31-8eb5-44ee-92d0-3cf9d3f2e7f6 _pd_calib_xcoord_overall.diffractogram_id CALIBRATION_DIFFRACTOGRAM_A _pd_calib_xcoord_overall.phase_id NIST_SRM640E ; ; Calibration values given using PD_CALIB_XCOORD category data items which refer to the overall calibration conditions identified by the above UUID were derived from the diffractogram identified by "CALIBRATION_DIFFRACTOGRAM_A" and the phase identified by "NIST_SRM640E". ; ; _pd_calib_xcoord_overall.id B _pd_calib_xcoord_overall.special_details "Scanned through direct beam with fine slit." ; ; Calibration values given using PD_CALIB_XCOORD category data items which refer to the overall calibration conditions identified by "B" were derived by scanning the detector through the direct beam with a fine slit. ; save_ save_pd_calib_xcoord_overall.diffractogram_id _definition.id '_pd_calib_xcoord_overall.diffractogram_id' _definition.update 2023-05-06 _description.text ; A code which identifies the particular diffractogram from which this X-coordinate calibration was taken, if it was calibrated by a specimen. ; _name.category_id pd_calib_xcoord_overall _name.object_id diffractogram_id _name.linked_item_id '_pd_diffractogram.id' _type.purpose Link _type.source Assigned _type.container Single _type.contents Text save_ save_pd_calib_xcoord_overall.id _definition.id '_pd_calib_xcoord_overall.id' _definition.update 2023-05-06 _description.text ; A code to uniquely identify the overall values associated with a group of calibration points. ; _name.category_id pd_calib_xcoord_overall _name.object_id id _type.purpose Key _type.source Assigned _type.container Single _type.contents Text save_ save_pd_calib_xcoord_overall.phase_id _definition.id '_pd_calib_xcoord_overall.phase_id' _definition.update 2023-05-06 _description.text ; A code which identifies the particular phase used in calibrating the X-coordinate, if it was calibrated by a specimen. The phase can be an internal or external standard. ; _name.category_id pd_calib_xcoord_overall _name.object_id phase_id _name.linked_item_id '_pd_phase.id' _type.purpose Link _type.source Assigned _type.container Single _type.contents Text save_ save_pd_calib_xcoord_overall.special_details _definition.id '_pd_calib_xcoord_overall.special_details' _definition.update 2023-05-06 _description.text ; Description of X-coordinate calibration details that cannot otherwise be recorded using other PD_CALIB_XCOORD_OVERALL data items. ; _name.category_id pd_calib_xcoord_overall _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_PD_CALIBRATION _definition.id PD_CALIBRATION _definition.scope Category _definition.class Set _definition.update 2025-07-08 _description.text ; This category details the equations used to convert a channel number supplied in _pd_meas.channel for a position-sensitive or energy-dispersive detector or the distance supplied in _pd_meas.position to Q, energy, angle etc. This information is not designed to be machine-readable, but should be written in an explicit manner to enable reimplementation. For a machine-readable implementation, please see PD_CALIB_XCOORD. ; _name.category_id PD_GROUP _name.object_id PD_CALIBRATION _category_key.name '_pd_calibration.id' _description_example.case ; _pd_diffractogram.id EDD_STANDARD _pd_calibration.conversion_eqn ; E = A~0~ + A~1~ * channel + A~2~ * channel^2^ Values refined from the reference pattern and then kept fixed. A~0~ = 19964(2) eV A~1~ = 87.51(4) eV / channel A~2~ = 0.0156(6) eV / channel^2^ ; _pd_calibration.special_details ; Gain settings slight affected the detector linearity. The gain was fixed at 4.2 as this produced the most linear response. This value was fixed for all data collection, including the standards. ; _pd_calibration.diffractogram_id EDD_STANDARD loop_ _pd_data.point_id _pd_meas.channel _pd_proc.energy_detection _pd_proc.energy_detection_su _pd_meas.counts_total a 1 20051.5 4.1 1234 b 2 20139.1 4.2 1434 c 3 20226.7 4.3 1457 #... ; _description_example.detail ; The calibration equation is a human-readable method of determining the conversion of, in this case, channel to energy. The channel number is calibrated from the diffractogram EDD_STANDARD to give the energy of the detected X-rays in electron volts. The quadratic formula given allows the calibration to be applied to other diffractograms collected on the same instrument. ; save_ save_pd_calibration.conversion_eqn _definition.id '_pd_calibration.conversion_eqn' _alias.definition_id '_pd_calibration_conversion_eqn' _definition.update 2023-06-06 _description.text ; The calibration equation for converting a channel number supplied in _pd_meas.detector_id for a position-sensitive or energy-dispersive detector or the distance supplied in _pd_meas.position to Q, energy, angle etc. ; _name.category_id pd_calibration _name.object_id conversion_eqn _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case ; 2θ~actual~ = 2θ~setting~ + arctan( cos(P~1~) / {1/[P~0~ (CC - CH~0~ - P~2~ CC^2^)] - sin(P~1~)}) ; save_ save_pd_calibration.diffractogram_id _definition.id '_pd_calibration.diffractogram_id' _definition.update 2025-06-28 _description.text ; A code which identifies the diffractogram from which this calibration equation was derived. ; _name.category_id pd_calibration _name.object_id diffractogram_id _name.linked_item_id '_pd_diffractogram.id' _type.purpose Link _type.source Assigned _type.container Single _type.contents Text save_ save_pd_calibration.id _definition.id '_pd_calibration.id' _definition.update 2025-06-28 _description.text ; Arbitrary label identifying a calibration. ; _name.category_id pd_calibration _name.object_id id _type.purpose Key _type.source Assigned _type.container Single _type.contents Word save_ save_pd_calibration.special_details _definition.id '_pd_calibration.special_details' _alias.definition_id '_pd_calibration_special_details' _definition.update 2023-06-06 _description.text ; Description of how the instrument was calibrated, particularly for instruments where calibration information is used to make hardware settings that would otherwise be invisible once data collection is completed. Do not use this item to specify information that can be specified using other PD_CALIBRATION items. ; _name.category_id pd_calibration _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_PD_CHAR _definition.id PD_CHAR _definition.scope Category _definition.class Set _definition.update 2025-06-19 _description.text ; This section contains experimental (non-diffraction) information relevant to the chemical and physical nature of the material from which the sample is drawn. 'Specimen', 'sample', and 'material' have specific meanings, and sometimes cannot be specifically delineated. The 'specimen' is the artefact placed into the beam from which the diffraction measurement is taken, and is described in PD_SPEC. The specimen is made from the 'sample', which can have information specified in PD_PREP. The sample is drawn from a 'material', which may exist in an actual or idealised sense, which can have information specified in PD_CHAR. For example: the material might be BaTiO3, the sample might be a specific batch from a specific manufacturer, and the specimen is the material taken from the bottle and placed in the instrument. ; _name.category_id PD_GROUP _name.object_id PD_CHAR _category_key.name '_pd_char.id' _description_example.case ; _pd_char.colour white _pd_char.mass_atten_coef_mu_calc 4878 _pd_char.particle_morphology 'Large equiaxed chunks, approx. 3 mm across.' _pd_char.special_details 'Bottle labelled "corundum". MAC calculated from XRF.' ; save_ save_pd_char.atten_coef_mu_calc _definition.id '_pd_char.atten_coef_mu_calc' _alias.definition_id '_pd_char_atten_coef_mu_calc' _definition.update 2023-01-22 _description.text ; The calculated linear attenuation coefficient, μ, in units of inverse millimetres, also known as the linear absorption coefficient. The value is obtained from the atomic content of each of the phases in the material, the average density (allowing for packing density), and the radiation wavelength. Note that _pd_char.atten_coef_mu_calc will differ from the value based on phase quantities and _exptl_absorpt.coefficient_mu for each phase if the packing density is not unity. ; _name.category_id pd_char _name.object_id atten_coef_mu_calc _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code reciprocal_millimetres save_ save_pd_char.atten_coef_mu_calc_su _definition.id '_pd_char.atten_coef_mu_calc_su' _definition.update 2022-10-27 _description.text ; Standard uncertainty of _pd_char.atten_coef_mu_calc. ; _name.category_id pd_char _name.object_id atten_coef_mu_calc_su _name.linked_item_id '_pd_char.atten_coef_mu_calc' _units.code reciprocal_millimetres _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_char.atten_coef_mu_obs _definition.id '_pd_char.atten_coef_mu_obs' _alias.definition_id '_pd_char_atten_coef_mu_obs' _definition.update 2022-10-11 _description.text ; The observed linear attenuation coefficient, μ, in units of inverse millimetres, also known as the linear absorption coefficient. The value is determined by a transmission measurement. ; _name.category_id pd_char _name.object_id atten_coef_mu_obs _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code reciprocal_millimetres save_ save_pd_char.atten_coef_mu_obs_su _definition.id '_pd_char.atten_coef_mu_obs_su' _definition.update 2022-10-27 _description.text ; Standard uncertainty of _pd_char.atten_coef_mu_obs. ; _name.category_id pd_char _name.object_id atten_coef_mu_obs_su _name.linked_item_id '_pd_char.atten_coef_mu_obs' _units.code reciprocal_millimetres _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_char.colour _definition.id '_pd_char.colour' _alias.definition_id '_pd_char_colour' _definition.update 2014-06-20 _description.text ; The colour of the material used for the measurement. To facilitate more standardized use of names, the following guidelines for colour naming developed by Peter Bayliss for the International Centre for Diffraction Data (ICDD) should be followed. Note that combinations of descriptors are separated by an underscore. Allowed colours are: colourless, white, black, gray, brown, red, pink, orange, yellow, green, blue, violet. Colours may be modified using prefixes of: light, dark, whitish, blackish, grayish, brownish, reddish, pinkish, orangish, yellowish, greenish, bluish. Intermediate hues may be indicated with two colours: e.g. blue_green or bluish_green. For metallic materials, the term metallic may be added: e.g. reddish_orange_metallic for copper. The ICDD standard allows commas to be used for minerals that occur with ranges of colours; however this usage is not appropriate for the description of a single sample. ; _name.category_id pd_char _name.object_id colour _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code loop_ _description_example.case dark_green orange_red brownish_red yellow_metallic save_ save_pd_char.id _definition.id '_pd_char.id' _definition.update 2023-06-04 _description.text ; Arbitrary label identifying a material. ; _name.category_id pd_char _name.object_id id _type.purpose Key _type.source Assigned _type.container Single _type.contents Text save_ save_pd_char.mass_atten_coef_mu_calc _definition.id '_pd_char.mass_atten_coef_mu_calc' _definition.update 2022-10-11 _description.text ; The calculated mass attenuation coefficient, μ^*^, in units of square millimetres per gram, also known as the mass absorption coefficient. The calculated μ^*^ will be obtained from the atomic content of each phase and the radiation wavelength. ; _name.category_id pd_char _name.object_id mass_atten_coef_mu_calc _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres_squared_per_gram save_ save_pd_char.mass_atten_coef_mu_calc_su _definition.id '_pd_char.mass_atten_coef_mu_calc_su' _definition.update 2022-10-27 _description.text ; Standard uncertainty of _pd_char.mass_atten_coef_mu_calc. ; _name.category_id pd_char _name.object_id mass_atten_coef_mu_calc_su _name.linked_item_id '_pd_char.mass_atten_coef_mu_calc' _units.code millimetres_squared_per_gram _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_char.mass_atten_coef_mu_meas _definition.id '_pd_char.mass_atten_coef_mu_meas' _definition.update 2023-01-16 _description.text ; The measured mass attenuation coefficient, μ^*^, in units of square millimetres per gram, also known as the mass absorption coefficient. The measured μ^*^ will be normally be determined by a transmission measurement coupled with a density measurement. ; _name.category_id pd_char _name.object_id mass_atten_coef_mu_meas _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres_squared_per_gram save_ save_pd_char.mass_atten_coef_mu_meas_su _definition.id '_pd_char.mass_atten_coef_mu_meas_su' _definition.update 2023-01-16 _description.text ; Standard uncertainty of _pd_char.mass_atten_coef_mu_meas. ; _name.category_id pd_char _name.object_id mass_atten_coef_mu_meas_su _name.linked_item_id '_pd_char.mass_atten_coef_mu_meas' _units.code millimetres_squared_per_gram _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_char.particle_morphology _definition.id '_pd_char.particle_morphology' _alias.definition_id '_pd_char_particle_morphology' _definition.update 2014-06-20 _description.text ; A description of the sample morphology and estimates for particle sizes (before grinding/sieving, if noted by _pd_spec.preparation). Include the method used for these estimates (SEM, visual estimate etc.). ; _name.category_id pd_char _name.object_id particle_morphology _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_pd_char.special_details _definition.id '_pd_char.special_details' _alias.definition_id '_pd_char_special_details' _definition.update 2014-06-20 _description.text ; Additional characterization information relevant to the sample or documentation of non-routine processing steps used for characterization. ; _name.category_id pd_char _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_PD_DATA _definition.id PD_DATA _definition.scope Category _definition.class Loop _definition.update 2025-06-25 _description.text ; The PD_DATA category is a "container" category that is defined in order to allow raw, processed, and calculated data points in a diffraction data set to be optionally tabulated together. As PD_CALC, PD_MEAS, and PD_PROC are all subcategories of this category, the various items belonging to those categories may be looped together or separately, as desired. The data contained within PD_DATA and its subcategories only represent one-dimensional datasets, that is, intensity as some function of 2θ, d-spacing, time-of-flight, position, or other applicable diffraction-related coordinate as defined in PD_MEAS or PD_PROC. Higher dimensional data must first be reduced in some manner before it can be assigned to data names in PD_PROC. ; _name.category_id PD_GROUP _name.object_id PD_DATA loop_ _category_key.name '_pd_data.point_id' '_pd_data.diffractogram_id' loop_ _description_example.case _description_example.detail ; loop_ _pd_data.point_id _pd_meas.2theta_scan _pd_meas.intensity_total _pd_calc.intensity_total _pd_calc.intensity_bkg 1 5.001 43.364 25.994961 25.994961 2 5.004 38.007 26.200290 26.200290 3 5.007 38.318 26.404083 26.404083 4 5.010 41.877 26.606346 26.606346 #further data points follow ; ; Tabulation of diffraction data consisting of measured and calculated data. The measured diffraction angle and measured intensity are given. The calculated diffraction pattern intensity, including background, is given, and finally, the calculated background is listed. The category key value associated with _pd_data.point_id is given with every data point. In the usual case that only one diffractogram is present in the data block, the category key value associated with _pd_data.diffractogram_id would be taken from the value associated with the data name _pd_diffractogram.id given in that data block. ; ; loop_ _pd_data.point_id _pd_meas.time_of_flight _pd_proc.d_spacing _pd_proc.intensity_total _pd_proc.ls_weight _pd_calc.intensity_total _pd_calc.intensity_bkg 0 1110.30100 1.489225 0.60008 6528.86960 0.553025 0.504217 1 1114.74220 1.495170 0.63531 6316.37917 0.571286 0.504020 2 1119.20117 1.501138 0.64690 6107.85715 0.593895 0.503826 3 1123.67798 1.507131 0.65580 6162.14696 0.620014 0.503635 4 1128.17269 1.513147 0.69097 5674.48379 0.647871 0.503449 #further data points follow ; ; Tabulation of diffraction data consisting of measured, processed, and calculated data. The measured time-of-flight is given along with the corresponding d-values; The parameters for this conversion may be given elsewhere using PD_CALIB_D_TO_TOF data items. The measured intensity is not given, only the processed intensity is listed. The weighting associated with each data point in the diffraction pattern modelling process is given, along with the calculated intensity and background. The category key value associated with _pd_data.point_id is given with every data point. In the usual case that only one diffractogram is present in the data block, the category key value associated with _pd_data.diffractogram_id would be taken from the value associated with the data name _pd_diffractogram.id given in that data block. ; ; loop_ _pd_data.point_id _pd_meas.2theta_scan _pd_proc.2theta_corrected _pd_meas.intensity_total _pd_calc.intensity_total 0 3.99875 3.907132 1061.8 1076.653 1 4.03625 3.944633 1053.9 1074.628 2 4.07375 3.982134 1060.2 1072.667 3 4.11125 4.019635 1017.3 1070.768 #further data points follow ; ; Tabulation of diffraction data consisting of measured, processed, and calculated data. The measured diffraction angle is given, along with diffraction angles corrected for any instrument alignment or specimen displacement. Finally, the measured intensity and intensity calculated from a model are given. The two intensities include background and are on the same scale. The category key value associated with _pd_data.point_id is given with every data point. In the usual case that only one diffractogram is present in the data block, the category key value associated with _pd_data.diffractogram_id would be taken from the value associated with the data name _pd_diffractogram.id given in that data block. ; ; loop_ _pd_data.point_id _pd_meas.2theta_scan _pd_meas.counts_total 1 4.03 154 2 4.09 140 3 4.15 134 4 4.21 171 #further data points follow ; ; Tabulation of diffraction data consisting only of measured data. The intensity is measured in counts, including background. The X-coordinate is 2θ degrees as given by the diffractometer. The category key value associated with _pd_data.point_id is given with every data point. In the usual case that only one diffractogram is present in the data block, the category key value associated with _pd_data.diffractogram_id would be taken from the value associated with the data name _pd_diffractogram.id given in that data block. ; save_ save_pd_data.diffractogram_id _definition.id '_pd_data.diffractogram_id' _definition.update 2022-12-16 _description.text ; Label identifying the diffraction measurement that the data tabulated in the PD_DATA category belong to. This may be omitted in the usual case that only one diffraction measurement is present in a data block. ; _name.category_id pd_data _name.object_id diffractogram_id _name.linked_item_id '_pd_diffractogram.id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_pd_data.point_id _definition.id '_pd_data.point_id' _alias.definition_id '_pd_data_point_id' _definition.update 2025-06-19 _description.text ; Arbitrary label identifying a specific entry in a loop of values forming a diffractogram. This should be used in preference to _pd_calc.point_id, _pd_calc_component.point_id, _pd_meas.point_id, or _pd_proc.point_id whenever data items from more than one of those categories are looped together. ; _name.category_id pd_data _name.object_id point_id _type.purpose Key _type.source Assigned _type.container Single _type.contents Code save_ save_PD_CALC _definition.id PD_CALC _definition.scope Category _definition.class Loop _definition.update 2025-06-25 _description.text ; This section is used for storing a computed diffractogram trace. This may be a simulated powder pattern for a material from a program such as LAZY/PULVERIX or the computed intensities from a Rietveld refinement. The intensities contained within PD_CALC represent one-dimensional datasets, that is, intensity as a function of _pd_calc.point_id. 2θ, d-spacing, time-of-flight, position, or other applicable diffraction-related coordinate. Intensities can be assigned to each data point through the equivalent *.point_id in PD_MEAS or PD_PROC. ; _name.category_id PD_DATA _name.object_id PD_CALC loop_ _category_key.name '_pd_calc.point_id' '_pd_calc.diffractogram_id' save_ save_pd_calc.component_intensities_net _definition.id '_pd_calc.component_intensities_net' _definition.update 2023-06-17 _description.text ; List of intensity values for the contributions of an arbitrary number of individual phases to a computed diffractogram for each data point. Values are listed in the order given by _pd_calc_overall.component_presentation_order. Values should be computed at the same locations as the processed diffractogram, and thus the numbers of points will be defined by _pd_proc.number_of_points. Point positions may be defined using _pd_proc.2theta_range_*, _pd_proc.2theta_corrected, _pd_proc.d_spacing, or other appropriate x-coordinates. Use _pd_calc.component_intensities_net if the computed component contribution diffraction patterns do not include background or normalization corrections and thus are specified on the same scale as the _pd_proc.intensity_net values. _pd_calc.component_intensities_* should be looped with either _pd_proc.intensity_net, _pd_meas.counts_*, and/or _pd_meas.intensity_*. ; _name.category_id pd_calc _name.object_id component_intensities_net _type.purpose Number _type.source Derived _type.container List _type.dimension '[]' _type.contents Real _enumeration.range 0.0: _units.code none save_ save_pd_calc.component_intensities_total _definition.id '_pd_calc.component_intensities_total' _definition.update 2023-06-17 _description.text ; List of intensity values for the contributions of an arbitrary number of individual phases to a computed diffractogram at each data point. Values are listed in the order given by _pd_calc_overall.component_presentation_order. Values should be computed at the same locations as the processed diffractogram, and thus the numbers of points will be defined by _pd_proc.number_of_points. Point positions may be defined using _pd_proc.2theta_range_*, _pd_proc.2theta_corrected, _pd_proc.d_spacing, or other appropriate x-coordinates. Use _pd_calc.component_intensities_total if the computed component contribution diffraction patterns include background or normalization corrections (or both), and thus are specified on the same scale as the observed intensities (_pd_meas.counts_* or _pd_meas.intensity_*). _pd_calc.component_intensities_* should be looped with either _pd_proc.intensity_net, _pd_meas.counts_*, and/or _pd_meas.intensity_*. ; _name.category_id pd_calc _name.object_id component_intensities_total _type.purpose Number _type.source Derived _type.container List _type.dimension '[]' _type.contents Real _enumeration.range 0.0: _units.code none save_ save_pd_calc.diffractogram_id _definition.id '_pd_calc.diffractogram_id' _definition.update 2023-06-23 _description.text ; Label identifying the calculated diffractogram that the calculated data belong to. This may be omitted in the usual case that only one calculation is present in a data block. ; _name.category_id pd_calc _name.object_id diffractogram_id _name.linked_item_id '_pd_data.diffractogram_id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_pd_calc.intensity_bkg _definition.id '_pd_calc.intensity_bkg' _definition.update 2025-06-21 _description.text ; Intensity values for the computed background of a diffractogram at each data point. Values should be computed at the same locations as the processed diffractogram, and thus the numbers of points will be defined by _pd_proc.number_of_points and point positions may be defined using _pd_proc.2theta_range_* or _pd_proc.2theta_corrected. If the background is calculated in such a way that s.u. values are available, prefer _pd_proc.intensity_bkg_calc. See also PD_BACKGROUND. ; _name.category_id pd_calc _name.object_id intensity_bkg _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_pd_calc.intensity_net _definition.id '_pd_calc.intensity_net' _alias.definition_id '_pd_calc_intensity_net' _definition.update 2022-12-04 _description.text ; Intensity values for a computed diffractogram at each data point. Values should be computed at the same locations as the processed diffractogram, and thus the numbers of points will be defined by _pd_proc.number_of_points and point positions may be defined using _pd_proc.2theta_range_* or _pd_proc.2theta_corrected. Use _pd_calc.intensity_net if the computed diffractogram does not contain background or normalization corrections and thus is specified on the same scale as the _pd_proc.intensity_net values. If an observed pattern is included, _pd_calc.intensity_* should be looped with either _pd_proc.intensity_net, _pd_meas.counts_* or _pd_meas.intensity_*. ; _name.category_id pd_calc _name.object_id intensity_net _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none _method.purpose Evaluation _method.expression ; t = 0 loop pcc as pd_calc_component { t += pcc.intensity_net } pd_calc.intensity_net = t ; save_ save_pd_calc.intensity_total _definition.id '_pd_calc.intensity_total' _alias.definition_id '_pd_calc_intensity_total' _definition.update 2022-12-04 _description.text ; Intensity values for a computed diffractogram at each data point. Values should be computed at the same locations as the processed diffractogram, and thus the numbers of points will be defined by _pd_proc.number_of_points and point positions may be defined using _pd_proc.2theta_range_* or _pd_proc.2theta_corrected. Use _pd_calc.intensity_total if the computed diffraction pattern includes background or normalization corrections (or both) and thus is specified on the same scale as the observed intensities (_pd_meas.counts_* or _pd_meas.intensity_*). If an observed pattern is included, _pd_calc.intensity_* should be looped with either _pd_proc.intensity_net, _pd_meas.counts_* or _pd_meas.intensity_*. ; _name.category_id pd_calc _name.object_id intensity_total _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none _method.purpose Evaluation _method.expression ; t = pd_calc.intensity_bkg loop pcc as pd_calc_component { t += pcc.intensity_total - pd_calc.intensity_bkg } pd_calc.intensity_total = t ; save_ save_pd_calc.point_id _definition.id '_pd_calc.point_id' _alias.definition_id '_pd_calc_point_id' _definition.update 2025-06-19 _description.text ; Arbitrary label identifying a calculated data point. Used to identify a specific entry in a loop of values forming the calculated diffractogram. Note that identical values of _pd_calc.point_id, _pd_meas.point_id, and _pd_proc.point_id refer to the same point, and thus provide a way of indicating that points in disparate loops are equivalent. The role of this identifier should be adopted by _pd_data.point_id if measured, processed, and/or calculated intensity values are combined in a single loop. ; _name.category_id pd_calc _name.object_id point_id _name.linked_item_id '_pd_data.point_id' _type.purpose Link _type.source Assigned _type.container Single _type.contents Code save_ save_PD_MEAS _definition.id PD_MEAS _definition.scope Category _definition.class Loop _definition.update 2025-06-25 _description.text ; This section contains the measured diffractogram prior to processing and application of correction terms. While additional information may be added to the CIF as data are processed and transported between laboratories, the information in this section of the CIF will rarely be changed once data collection is complete. Where possible, measurements in this section should have no post-collection processing applied (normalizations, corrections, smoothing, zero-offset corrections etc.). Such corrected measurements should be recorded in the PD_PROC section. Data sets that are measured as counts, where a standard uncertainty can be considered equivalent to the standard deviation and where the standard deviation can be estimated as the square root of the number of counts recorded, should use the _pd_meas.counts_* fields. All other intensity values should be recorded using _pd_meas.intensity_*. The data contained within PD_MEAS only represent one-dimensional datasets, that is, intensity as some function of 2θ, d-spacing, time-of-flight, position, or other applicable diffraction-related coordinate as defined. Higher dimensional data must first be reduced in some manner before it can be assigned to data names in these categories. ; _name.category_id PD_DATA _name.object_id PD_MEAS loop_ _category_key.name '_pd_meas.point_id' '_pd_meas.diffractogram_id' save_ save_pd_instr.dist_spec_vdetc _definition.id '_pd_instr.dist_spec_vdetc' _definition.update 2022-12-04 _description.text ; Distance from the specimen to the virtual detector (in millimetres). The virtual detector is point in space at which the detector is sampling the diffracted radiation from the point of view of the specimen, e.g. the specimen-receiving slit distance in a point-detector, Bragg-Brentano diffractometer. This distance is also referred to as the 'secondary radius', or the 'diffracted beam radius'. Where the specimen-detector distance is difficult to define, for example, for a large, flat, area detector, the distance refers to the closest approach of the detector to the specimen. See the discussion on 'detector circle' or 'goniometer circle' in International Tables Vol H, S2.1.4.1 for further information. ; _name.category_id pd_meas _name.object_id dist_spec_vdetc _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_pd_instr.dist_vsrc_spec _definition.id '_pd_instr.dist_vsrc_spec' _definition.update 2022-12-04 _description.text ; Distance from the virtual source to the specimen (in millimetres). The virtual source is point in space from which the incident radiation can be said to be coming from the point of view of the specimen. This distance is also referred to as the 'primary radius', or the 'incident beam radius'. See the discussion on 'detector circle' or 'goniometer circle' in International Tables Vol H, S2.1.4.1 for further information. ; _name.category_id pd_meas _name.object_id dist_vsrc_spec _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_pd_instr.var_illum_len _definition.id '_pd_instr.var_illum_len' _alias.definition_id '_pd_instr_var_illum_len' _definition.update 2016-10-20 _description.text ; Length of the specimen that is illuminated by the radiation source (in millimetres) for instruments where the illumination length varies with 2θ (fixed divergence slits). The _pd_instr.var_illum_len values should be included in the same loop as the intensity measurements (_pd_meas.* items). See _pd_instr.cons_illum_len for instruments where the divergence slit is θ-compensated to yield a constant illumination length. ; _name.category_id pd_meas _name.object_id var_illum_len _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_pd_meas.2theta_scan _definition.id '_pd_meas.2theta_scan' loop_ _alias.definition_id '_pd_meas_2theta_scan' '_pd_meas_angle_2theta' _definition.update 2025-06-20 _description.text ; 2θ diffraction angle (in degrees) for intensity points measured in a scanning method. The scan method used (e.g. continuous or step scan) should be specified in the item _pd_meas.scan_method. For fixed 2θ (white-beam) experiments, use _pd_meas.2theta_fixed. In the case of continuous-scan data sets, the 2θ value should be the value at the midpoint of the counting period. Associated with each _pd_meas.2theta_scan value will be _pd_meas.counts_* items. The 2θ values should not be corrected for nonlinearity, zero offset etc. Corrected values may be specified using _pd_proc.2theta_corrected. Note that for data sets collected with constant step size, _pd_meas.2theta_range_* (min, max and inc) may be used instead of _pd_meas.2theta_scan. _pd_meas_angle_2theta was originally a distinct but cognate definition and should not be used in new files. ; _name.category_id pd_meas _name.object_id 2theta_scan _type.purpose Measurand _type.source Assigned _type.container Single _type.contents Real _enumeration.range -180.0:360.0 _units.code degrees save_ save_pd_meas.2theta_scan_su _definition.id '_pd_meas.2theta_scan_su' _definition.update 2022-10-27 _description.text ; Standard uncertainty of _pd_meas.2theta_scan. ; _name.category_id pd_meas _name.object_id 2theta_scan_su _name.linked_item_id '_pd_meas.2theta_scan' _units.code degrees _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_meas.channel _definition.id '_pd_meas.channel' _definition.update 2025-06-26 _description.text ; A number which identifies the channel number, detector element, or other subsection of a position-sensitive, energy-dispersive or other multiple-one-dimensional-detector instrument for which there is an intensity we can record separately. Typically used when raw counts or intensity are recorded as a function of channel number, prior to conversion to physical units. Calibration information to convert channel numbers to Q, energy, wavelength, angle etc. should be described using PD_CALIB_XCOORD and/or PD_CALIBRATION data items. If _pd_calibration.conversion_eqn is used, the value of _pd_meas.channel should be the number to be used in the equation. ; _name.category_id pd_meas _name.object_id channel _type.purpose Number _type.source Assigned _type.container Single _type.contents Integer _units.code none save_ save_pd_meas.counts_background _definition.id '_pd_meas.counts_background' _alias.definition_id '_pd_meas_counts_background' _definition.update 2022-12-30 _description.text ; Counts recorded at each measurement point as a function of angle, time, channel, or some other variable (see _pd_meas.2theta_* etc.). These counts are measured without a specimen, specimen mounting etc., often referred to as the instrument background. Corrections for background, detector dead time etc. should not have been made to these values. Instead, make the corrections and record the result using _pd_proc.intensity_net, _norm, or _total, as appropriate, for corrected diffractograms. Note that counts-per-second values should be converted to total counts. If the counting time varies for different points, it may be included in the loop using _pd_meas.step_count_time. A constant count time can be recorded using _pd_meas_overall.step_count_time. Standard uncertainties should not be quoted for these values. If the standard uncertainties differ from the square root of the number of counts, _pd_meas.intensity_* should be used. ; _name.category_id pd_meas _name.object_id counts_background _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _enumeration.range 0: _units.code counts save_ save_pd_meas.counts_container _definition.id '_pd_meas.counts_container' _alias.definition_id '_pd_meas_counts_container' _definition.update 2022-12-04 _description.text ; Counts recorded at each measurement point as a function of angle, time, channel, or some other variable (see _pd_meas.2theta_* etc.). These counts are measured from a specimen container or mounting without a specimen, includes background. Corrections for background, detector dead time etc. should not have been made to these values. Instead use _pd_proc.intensity_* for corrected diffractograms. Note that counts-per-second values should be converted to total counts. If the counting time varies for different points, it may be included in the loop using _pd_meas.step_count_time. A constant count time can be recorded using _pd_meas_overall.step_count_time. Standard uncertainties should not be quoted for these values. If the standard uncertainties differ from the square root of the number of counts, _pd_meas.intensity_* should be used. ; _name.category_id pd_meas _name.object_id counts_container _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _enumeration.range 0: _units.code counts save_ save_pd_meas.counts_monitor _definition.id '_pd_meas.counts_monitor' _alias.definition_id '_pd_meas_counts_monitor' _definition.update 2022-12-04 _description.text ; Counts recorded at each measurement point as a function of angle, time, channel, or some other variable (see _pd_meas.2theta_* etc.). These counts are measured by an incident-beam monitor to calibrate the flux on the specimen. Corrections for background, detector dead time etc. should not have been made to these values. Instead use _pd_proc.intensity_* for corrected diffractograms. Note that counts-per-second values should be converted to total counts. If the counting time varies for different points, it may be included in the loop using _pd_meas.step_count_time. A constant count time can be recorded using _pd_meas_overall.step_count_time. Standard uncertainties should not be quoted for these values. If the standard uncertainties differ from the square root of the number of counts, _pd_meas.intensity_* should be used. ; _name.category_id pd_meas _name.object_id counts_monitor _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _enumeration.range 0: _units.code counts save_ save_pd_meas.counts_total _definition.id '_pd_meas.counts_total' _alias.definition_id '_pd_meas_counts_total' _definition.update 2022-12-04 _description.text ; Counts recorded at each measurement point as a function of angle, time, channel, or some other variable (see _pd_meas.2theta_* etc.). These counts are measured from the specimen with background, specimen mounting, and/or container scattering included. Corrections for background, detector dead time etc. should not have been made to these values. Instead use _pd_proc.intensity_* for corrected diffractograms. Note that counts-per-second values should be converted to total counts. If the counting time varies for different points, it may be included in the loop using _pd_meas.step_count_time. A constant count time can be recorded using _pd_meas_overall.step_count_time. Standard uncertainties should not be quoted for these values. If the standard uncertainties differ from the square root of the number of counts, _pd_meas.intensity_* should be used. ; _name.category_id pd_meas _name.object_id counts_total _type.purpose Number _type.source Recorded _type.container Single _type.contents Integer _enumeration.range 0: _units.code counts save_ save_pd_meas.detector_id _definition.id '_pd_meas.detector_id' _alias.definition_id '_pd_meas_detector_id' _definition.update 2025-06-26 _description.text ; A code which identifies the detector from which the data were collected. This code should match the code name used for _pd_instr_detector.id. This data name should not be used to describe channel number in a position-sensitive, energy-dispersive or other multiple-detector instrument; see _pd_meas.channel for this use-case. ; _name.category_id pd_meas _name.object_id detector_id _name.linked_item_id '_pd_instr_detector.id' _type.purpose Link _type.source Related _type.container Single _type.contents Code save_ save_pd_meas.diffractogram_id _definition.id '_pd_meas.diffractogram_id' _definition.update 2023-06-23 _description.text ; Label identifying the diffraction measurement that the data tabulated in the PD_MEAS category belong to. This may be omitted in the usual case that only one diffraction measurement is present in a data block. ; _name.category_id pd_meas _name.object_id diffractogram_id _name.linked_item_id '_pd_data.diffractogram_id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_pd_meas.intensity_background _definition.id '_pd_meas.intensity_background' _alias.definition_id '_pd_meas_intensity_background' _definition.update 2022-12-30 _description.text ; Intensity recorded at each measurement point as a function of angle, time, channel, or some other variable (see _pd_meas.2theta_* etc.). These intensities are measured without a specimen, specimen mounting etc., often referred to as the instrument background. Use these entries for measurements where intensity values are not counts (use _pd_meas.counts_* for event-counting measurements where the standard uncertainty is estimated as the square root of the number of counts). If the counting time varies for different points, it may be included in the loop using _pd_meas.step_count_time. A constant count time can be recorded using _pd_meas_overall.step_count_time. Corrections for background, detector dead time etc. should not have been made to these values. Instead, make the corrections and record the result using _pd_proc.intensity_net, _norm, or _total, as appropriate, for corrected diffractograms. _pd_meas.units_of_intensity should be used to specify the units of the intensity measurements. ; _name.category_id pd_meas _name.object_id intensity_background _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _units.code none save_ save_pd_meas.intensity_background_su _definition.id '_pd_meas.intensity_background_su' _definition.update 2022-09-28 _description.text ; Standard uncertainty of _pd_meas.intensity_background. ; _name.category_id pd_meas _name.object_id intensity_background_su _name.linked_item_id '_pd_meas.intensity_background' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_meas.intensity_container _definition.id '_pd_meas.intensity_container' _alias.definition_id '_pd_meas_intensity_container' _definition.update 2022-12-30 _description.text ; Intensity recorded at each measurement point as a function of angle, time, channel, or some other variable (see _pd_meas.2theta_* etc.). These intensities are measured from the specimen container or mounting without a specimen, includes background. Use these entries for measurements where intensity values are not counts (use _pd_meas.counts_* for event-counting measurements where the standard uncertainty is estimated as the square root of the number of counts). If the counting time varies for different points, it may be included in the loop using _pd_meas.step_count_time. A constant count time can be recorded using _pd_meas_overall.step_count_time. Corrections for background, detector dead time etc. should not have been made to these values. Instead, make the corrections and record the result using _pd_proc.intensity_net, _norm, or _total, as appropriate, for corrected diffractograms. _pd_meas.units_of_intensity should be used to specify the units of the intensity measurements. ; _name.category_id pd_meas _name.object_id intensity_container _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _units.code none save_ save_pd_meas.intensity_container_su _definition.id '_pd_meas.intensity_container_su' _definition.update 2022-09-28 _description.text ; Standard uncertainty of _pd_meas.intensity_container. ; _name.category_id pd_meas _name.object_id intensity_container_su _name.linked_item_id '_pd_meas.intensity_container' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_meas.intensity_monitor _definition.id '_pd_meas.intensity_monitor' _alias.definition_id '_pd_meas_intensity_monitor' _definition.update 2023-01-18 _description.text ; Intensity recorded at each measurement point as a function of angle, time, channel, or some other variable (see _pd_meas.2theta_* etc.). These intensities are measured by an incident-beam monitor to calibrate the flux on the specimen. For a single value used to scale an entire diffractogram, see _pd_calib_incident_intensity.incident_intensity. Use these entries for measurements where intensity values are not counts (use _pd_meas.counts_* for event-counting measurements where the standard uncertainty is estimated as the square root of the number of counts). If the counting time varies for different points, it may be included in the loop using _pd_meas.step_count_time. A constant count time can be recorded using _pd_meas_overall.step_count_time. Corrections for background, detector dead time etc. should not have been made to these values. Instead, make the corrections and record the result using _pd_proc.intensity_net, _norm, or _total, as appropriate, for corrected diffractograms. _pd_meas.units_of_intensity should be used to specify the units of the intensity measurements. ; _name.category_id pd_meas _name.object_id intensity_monitor _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _units.code none save_ save_pd_meas.intensity_monitor_su _definition.id '_pd_meas.intensity_monitor_su' _definition.update 2022-09-28 _description.text ; Standard uncertainty of _pd_meas.intensity_monitor. ; _name.category_id pd_meas _name.object_id intensity_monitor_su _name.linked_item_id '_pd_meas.intensity_monitor' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_meas.intensity_total _definition.id '_pd_meas.intensity_total' _alias.definition_id '_pd_meas_intensity_total' _definition.update 2022-12-30 _description.text ; Intensity recorded at each measurement point as a function of angle, time, channel, or some other variable (see _pd_meas.2theta_* etc.). These intensities are measured from the specimen, with background, specimen mounting, and/or container scattering included. Use these entries for measurements where intensity values are not counts (use _pd_meas.counts_* for event-counting measurements where the standard uncertainty is estimated as the square root of the number of counts). If the counting time varies for different points, it may be included in the loop using _pd_meas.step_count_time. A constant count time can be recorded using _pd_meas_overall.step_count_time. Corrections for background, detector dead time etc., should not have been made to these values. Instead use _pd_proc.intensity_* for corrected diffractograms. _pd_meas.units_of_intensity should be used to specify the units of the intensity measurements. ; _name.category_id pd_meas _name.object_id intensity_total _type.purpose Measurand _type.source Recorded _type.container Single _type.contents Real _units.code none save_ save_pd_meas.intensity_total_su _definition.id '_pd_meas.intensity_total_su' _definition.update 2022-09-28 _description.text ; Standard uncertainty of _pd_meas.intensity_total. ; _name.category_id pd_meas _name.object_id intensity_total_su _name.linked_item_id '_pd_meas.intensity_total' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_meas.point_id _definition.id '_pd_meas.point_id' _alias.definition_id '_pd_meas_point_id' _definition.update 2025-06-19 _description.text ; Arbitrary label identifying a measured data point. Used to identify a specific entry in a loop of values forming the measured diffractogram. Note that identical values of _pd_calc.point_id, _pd_meas.point_id, and _pd_proc.point_id refer to the same point, and thus provide a way of indicating that points in disparate loops are equivalent. The role of this identifier should be adopted by _pd_data.point_id if measured, processed, and/or calculated intensity values are combined in a single loop. ; _name.category_id pd_meas _name.object_id point_id _name.linked_item_id '_pd_data.point_id' _type.purpose Link _type.source Assigned _type.container Single _type.contents Code save_ save_pd_meas.position _definition.id '_pd_meas.position' _alias.definition_id '_pd_meas_position' _definition.update 2022-10-11 _description.text ; A linear distance in millimetres corresponding to the location where an intensity measurement is made. Used for detectors where a distance measurement is made as a direct observable, such as from a microdensitometer trace from film or a strip chart recorder. This is an alternative to _pd_meas.2theta_scan, which should only be used for instruments that record intensities directly against 2θ. For instruments where the position scale is nonlinear, the data item _pd_meas.detector_id should be used to record positions. Calibration information, such as angle offsets or a function to convert this distance to a 2θ angle or d-space, should be supplied with items from PD_CALIB. Do not confuse this with the instrument geometry descriptions given by _pd_instr.dist_*. ; _name.category_id pd_meas _name.object_id position _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _units.code millimetres save_ save_pd_meas.position_su _definition.id '_pd_meas.position_su' _definition.update 2022-10-27 _description.text ; Standard uncertainty of _pd_meas.position. ; _name.category_id pd_meas _name.object_id position_su _name.linked_item_id '_pd_meas.position' _units.code millimetres _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_meas.step_count_time _definition.id '_pd_meas.step_count_time' _alias.definition_id '_pd_meas_step_count_time' _definition.update 2025-06-22 _description.text ; The count time in seconds for each intensity measurement. Use this item for measurements where the count time varies for different points; where the step count time is constant, prefer _pd_meas_overall.step_count_time. ; _name.category_id pd_meas _name.object_id step_count_time _type.purpose Measurand _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code seconds save_ save_pd_meas.step_count_time_su _definition.id '_pd_meas.step_count_time_su' _definition.update 2022-10-27 _description.text ; Standard uncertainty of _pd_meas.step_count_time. ; _name.category_id pd_meas _name.object_id step_count_time_su _name.linked_item_id '_pd_meas.step_count_time' _units.code seconds _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_meas.time_of_flight _definition.id '_pd_meas.time_of_flight' _alias.definition_id '_pd_meas_time_of_flight' _definition.update 2023-01-06 _description.text ; Measured time in microseconds for time-of-flight neutron measurements. Note that the flight distance may be specified using _pd_instr.dist_* values. ; _name.category_id pd_meas _name.object_id time_of_flight _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code microseconds save_ save_pd_meas.time_of_flight_su _definition.id '_pd_meas.time_of_flight_su' _definition.update 2022-10-27 _description.text ; Standard uncertainty of _pd_meas.time_of_flight. ; _name.category_id pd_meas _name.object_id time_of_flight_su _name.linked_item_id '_pd_meas.time_of_flight' _units.code microseconds _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_PD_PROC _definition.id PD_PROC _definition.scope Category _definition.class Loop _definition.update 2025-06-25 _description.text ; This section contains the diffraction data set after processing and application of correction terms. If the data set is reprocessed, this section may be replaced. The data contained within PD_PROC only represent one-dimensional datasets, that is, intensity as some function of 2θ, d-spacing, time-of-flight, position, or other applicable diffraction-related coordinate as defined. Higher dimensional data must first be reduced in some manner before it can be assigned to data names in this category. ; _name.category_id PD_DATA _name.object_id PD_PROC loop_ _category_key.name '_pd_proc.point_id' '_pd_proc.diffractogram_id' save_ save_pd_proc.2theta_corrected _definition.id '_pd_proc.2theta_corrected' _alias.definition_id '_pd_proc_2theta_corrected' _definition.update 2022-10-11 _description.text ; The 2θ diffraction angle in degrees of an intensity measurement where 2θ is not constant. Used if corrections such as for nonlinearity, zero offset etc. have been applied to the _pd_meas.2theta_* values or if 2θ values are computed. If the 2θ values are evenly spaced, _pd_proc.2theta_range_min, _pd_proc.2theta_range_max and _pd_proc.2theta_range_inc may be used to specify the 2θ values. ; _name.category_id pd_proc _name.object_id 2theta_corrected _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range -180.0:180.0 _units.code degrees save_ save_pd_proc.2theta_corrected_su _definition.id '_pd_proc.2theta_corrected_su' _definition.update 2022-10-27 _description.text ; Standard uncertainty of _pd_proc.2theta_corrected. ; _name.category_id pd_proc _name.object_id 2theta_corrected_su _name.linked_item_id '_pd_proc.2theta_corrected' _units.code degrees _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_proc.d_spacing _definition.id '_pd_proc.d_spacing' _alias.definition_id '_pd_proc_d_spacing' _definition.update 2022-10-11 _description.text ; d-spacing corresponding to an intensity point from Bragg's law, d = λ/(2 sinθ), in units of angstroms. ; _name.category_id pd_proc _name.object_id d_spacing _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save_pd_proc.d_spacing_su _definition.id '_pd_proc.d_spacing_su' _definition.update 2022-10-27 _description.text ; Standard uncertainty of _pd_proc.d_spacing. ; _name.category_id pd_proc _name.object_id d_spacing_su _name.linked_item_id '_pd_proc.d_spacing' _units.code angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_proc.diffractogram_id _definition.id '_pd_proc.diffractogram_id' _definition.update 2023-06-23 _description.text ; Label identifying the diffraction measurement that the data tabulated in the PD_PROC category belong to. This may be omitted in the usual case that only one diffraction measurement is present in a data block. ; _name.category_id pd_proc _name.object_id diffractogram_id _name.linked_item_id '_pd_data.diffractogram_id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_pd_proc.energy_detection _definition.id '_pd_proc.energy_detection' _alias.definition_id '_pd_proc_energy_detection' _definition.update 2022-10-11 _description.text ; Detection energy in electronvolts selected by the analyser, if not the same as the incident energy (triple-axis or energy-dispersive data). This may be a single value or may vary for each data point (triple-axis and time-of-flight data). ; _name.category_id pd_proc _name.object_id energy_detection _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code electron_volts save_ save_pd_proc.energy_detection_su _definition.id '_pd_proc.energy_detection_su' _definition.update 2022-10-27 _description.text ; Standard uncertainty of _pd_proc.energy_detection. ; _name.category_id pd_proc _name.object_id energy_detection_su _name.linked_item_id '_pd_proc.energy_detection' _units.code electron_volts _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_proc.energy_incident _definition.id '_pd_proc.energy_incident' _alias.definition_id '_pd_proc_energy_incident' _definition.update 2022-10-11 _description.text ; Incident energy in electronvolts of the source computed from secondary calibration information (time-of-flight and synchrotron data). ; _name.category_id pd_proc _name.object_id energy_incident _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code electron_volts save_ save_pd_proc.energy_incident_su _definition.id '_pd_proc.energy_incident_su' _definition.update 2022-10-27 _description.text ; Standard uncertainty of _pd_proc.energy_incident. ; _name.category_id pd_proc _name.object_id energy_incident_su _name.linked_item_id '_pd_proc.energy_incident' _units.code electron_volts _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_proc.intensity_bkg_calc _definition.id '_pd_proc.intensity_bkg_calc' _alias.definition_id '_pd_proc_intensity_bkg_calc' _definition.update 2025-06-21 _description.text ; Inclusion of s.u.'s for these values is strongly recommended. _pd_proc.intensity_bkg_calc is intended to contain the background intensity for every data point where the background function has been fitted or estimated (for example, in all Rietveld and profile fits) where the background values have an asssociated s.u.. If there is no s.u. value, prefer _pd_calc.intensity_bkg. ; _name.category_id pd_proc _name.object_id intensity_bkg_calc _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_pd_proc.intensity_bkg_calc_su _definition.id '_pd_proc.intensity_bkg_calc_su' _definition.update 2022-09-28 _description.text ; Standard uncertainty of _pd_proc.intensity_bkg_calc. ; _name.category_id pd_proc _name.object_id intensity_bkg_calc_su _name.linked_item_id '_pd_proc.intensity_bkg_calc' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_proc.intensity_bkg_fix _definition.id '_pd_proc.intensity_bkg_fix' _alias.definition_id '_pd_proc_intensity_bkg_fix' _definition.update 2014-06-20 _description.text ; Inclusion of s.u.'s for these values is strongly recommended. If the background is estimated for a limited number of points and the calculated background is then extrapolated from these fixed points, indicate the background values for these points with _pd_proc.intensity_bkg_fix. Use a value of '.' for data points where a fixed background has not been defined. The extrapolated background at every point may be specified using _pd_proc.intensity_bkg_calc. See also _pd_calc.intensity_bkg. Background values should be on the same scale as the _pd_proc.intensity_net values. Thus normalization and correction factors should be applied before background subtraction (or should be applied to the background values equally). The other normalization factors applied to the data set (for example, Lp corrections, compensation for variation in counting time) may be specified in _pd_proc.intensity_norm. The function should be specified as the one used to divide the measured intensities. ; _name.category_id pd_proc _name.object_id intensity_bkg_fix _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_pd_proc.intensity_bkg_fix_su _definition.id '_pd_proc.intensity_bkg_fix_su' _definition.update 2022-09-28 _description.text ; Standard uncertainty of _pd_proc.intensity_bkg_fix. ; _name.category_id pd_proc _name.object_id intensity_bkg_fix_su _name.linked_item_id '_pd_proc.intensity_bkg_fix' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_proc.intensity_incident _definition.id '_pd_proc.intensity_incident' _alias.definition_id '_pd_proc_intensity_incident' _definition.update 2014-06-20 _description.text ; Inclusion of s.u.'s for these values is strongly recommended. If the intensities have been corrected for a variation of the incident intensity as a function of a data-collection variable (examples: source fluctuations in synchrotrons, θ-compensated slits in conventional diffractometers, spectral corrections for white-beam experiments), the correction function should be specified as _pd_proc.intensity_incident. The normalization should be specified in _pd_proc.intensity_incident as a value to be used to divide the measured intensities to obtain the normalised diffractogram. Thus, the _pd_proc.intensity_incident values should increase as the incident flux is increased. ; _name.category_id pd_proc _name.object_id intensity_incident _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_pd_proc.intensity_incident_su _definition.id '_pd_proc.intensity_incident_su' _definition.update 2022-09-28 _description.text ; Standard uncertainty of _pd_proc.intensity_incident. ; _name.category_id pd_proc _name.object_id intensity_incident_su _name.linked_item_id '_pd_proc.intensity_incident' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_proc.intensity_net _definition.id '_pd_proc.intensity_net' _alias.definition_id '_pd_proc_intensity_net' _definition.update 2022-12-30 _description.text ; Inclusion of s.u.'s for these values is strongly recommended. Intensity values for the processed diffractogram for each data point (see _pd_proc.2theta_*, _pd_proc.wavelength etc.) after background subtraction, normalization, and other correction factors have been applied (in contrast to _pd_meas.counts_* or _pd_meas.intensity_* values, which are uncorrected). ; _name.category_id pd_proc _name.object_id intensity_net _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _units.code none save_ save_pd_proc.intensity_net_su _definition.id '_pd_proc.intensity_net_su' _definition.update 2022-09-28 _description.text ; Standard uncertainty of _pd_proc.intensity_net. ; _name.category_id pd_proc _name.object_id intensity_net_su _name.linked_item_id '_pd_proc.intensity_net' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_proc.intensity_norm _definition.id '_pd_proc.intensity_norm' _alias.definition_id '_pd_proc_intensity_norm' _definition.update 2014-06-20 _description.text ; Inclusion of s.u.'s for these values is strongly recommended. Values in this data item are normalisation-corrected and contain a background component. Background values (for example, given by _pd_proc.intensity_bkg_calc, or _pd_calc.intensity_bkg) should be on the same scale as the _pd_proc.intensity_net values. Thus normalization and correction factors should be applied before background subtraction (or should be applied to the background values equally). Normalization factors applied to the data set (for example, Lp corrections, compensation for variation in counting time) may be specified in _pd_proc.intensity_norm. The function should be specified as the one used to divide the measured intensities. Note that if the intensities have been corrected for a variation of the incident intensity as a function of a data-collection variable, the correction function should be specified separately as _pd_proc.intensity_incident. ; _name.category_id pd_proc _name.object_id intensity_norm _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_pd_proc.intensity_norm_su _definition.id '_pd_proc.intensity_norm_su' _definition.update 2022-09-28 _description.text ; Standard uncertainty of _pd_proc.intensity_norm. ; _name.category_id pd_proc _name.object_id intensity_norm_su _name.linked_item_id '_pd_proc.intensity_norm' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_proc.intensity_total _definition.id '_pd_proc.intensity_total' _alias.definition_id '_pd_proc_intensity_total' _definition.update 2014-06-20 _description.text ; Inclusion of s.u.'s for these values is strongly recommended. Intensity values for the processed diffractogram at each data point as a function of angle, time, channel, or some other variable (see _pd_meas.2theta_* etc.), where background, normalization, or other corrections have not been applied. ; _name.category_id pd_proc _name.object_id intensity_total _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_pd_proc.intensity_total_su _definition.id '_pd_proc.intensity_total_su' _definition.update 2022-09-28 _description.text ; Standard uncertainty of _pd_proc.intensity_total. ; _name.category_id pd_proc _name.object_id intensity_total_su _name.linked_item_id '_pd_proc.intensity_total' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_proc.ls_weight _definition.id '_pd_proc.ls_weight' _alias.definition_id '_pd_proc_ls_weight' _definition.update 2023-07-05 _description.text ; Weight applied to each profile point. These values may be omitted if the weights are 1/u^2^, where u is the s.u. for the _pd_proc.intensity_net values. A weight value of zero is used to indicate a data point not used for refinement (see _pd_proc.info_excluded_regions). ; _name.category_id pd_proc _name.object_id ls_weight _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_pd_proc.point_id _definition.id '_pd_proc.point_id' _alias.definition_id '_pd_proc_point_id' _definition.update 2025-06-19 _description.text ; Arbitrary label identifying a processed data point. Used to identify a specific entry in a loop of values forming the processed diffractogram. Note that identical values of _pd_calc.point_id, _pd_meas.point_id, and _pd_proc.point_id refer to the same point, and thus provide a way of indicating that points in disparate loops are equivalent. The role of this identifier should be adopted by _pd_data.point_id if measured, processed, and/or calculated intensity values are combined in a single loop. ; _name.category_id pd_proc _name.object_id point_id _name.linked_item_id '_pd_data.point_id' _type.purpose Link _type.source Assigned _type.container Single _type.contents Code save_ save_pd_proc.recip_len_q _definition.id '_pd_proc.recip_len_Q' _alias.definition_id '_pd_proc_recip_len_Q' _definition.update 2022-10-11 _description.text ; Length in reciprocal space (|Q|= 2π/d) corresponding to an intensity point. Units are inverse angstroms. ; _name.category_id pd_proc _name.object_id recip_len_Q _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code reciprocal_angstroms save_ save_pd_proc.recip_len_q_su _definition.id '_pd_proc.recip_len_Q_su' _definition.update 2022-10-27 _description.text ; Standard uncertainty of _pd_proc.recip_len_Q. ; _name.category_id pd_proc _name.object_id recip_len_Q_su _name.linked_item_id '_pd_proc.recip_len_Q' _units.code reciprocal_angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_proc.wavelength _definition.id '_pd_proc.wavelength' _alias.definition_id '_pd_proc_wavelength' _definition.update 2023-01-22 _description.text ; Wavelength in angstroms for the incident radiation as computed from secondary calibration information. This will be most appropriate for measurements where the wavelength varies for each data point and must be looped with the intensity values, such as time-of-flight, or energy-dispersive measurements. For measurements where the incident radiation can be considered to be monochromatic and has been estimated or refined, for instance, from instrumental parameters or a reference material, please record the wavelength with _diffrn_radiation_wavelength.value and _diffrn_radiation_wavelength.determination. ; _name.category_id pd_proc _name.object_id wavelength _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save_pd_proc.wavelength_su _definition.id '_pd_proc.wavelength_su' _definition.update 2022-10-27 _description.text ; Standard uncertainty of _pd_proc.wavelength. ; _name.category_id pd_proc _name.object_id wavelength_su _name.linked_item_id '_pd_proc.wavelength' _units.code angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_PD_DIFFRACTOGRAM _definition.id PD_DIFFRACTOGRAM _definition.scope Category _definition.class Set _definition.update 2025-06-23 _description.text ; This category includes data names relating to a diffractogram as a whole. ; _name.category_id PD_GROUP _name.object_id PD_DIFFRACTOGRAM _category_key.name '_pd_diffractogram.id' loop_ _description_example.case _description_example.detail ; _diffrn.id highTemp _diffrn.ambient_temperature 1273 _diffrn.ambient_pressure 101.3 _pd_instr.id Lab1 _pd_instr.geometry Bragg-Brentano _pd_instr.detector_circle_radius 117.5 _pd_spec.id ABC123_03 _pd_spec.prep_id ABC123_main _pd_spec.description 'Iron ore from FeOre Inc. ID number ABC123' _pd_spec.mount_mode reflection _pd_diffractogram.id 5d30dab0-3840-48e6-9dbd-3ea09c67217f _pd_diffractogram.diffrn_id highTemp _pd_diffractogram.instr_id Lab1 _pd_diffractogram.spec_id ABC123_03 loop_ _pd_meas.2theta_scan _pd_proc.intensity_total _pd_proc.ls_weight _pd_calc.intensity_total _pd_proc.intensity_bkg_calc 5.01 43.364 0.0402 25.994961 25.994961 5.04 38.007 0.0505 26.200290 26.200290 5.07 38.318 0.0465 26.404083 26.404083 5.10 41.877 0.0452 26.606346 26.606346 #... ; ; A set of diffraction conditions, instrument settings, and specimen information, are detailed with their respective id values. A diffractogram is defined with a UUID, and then linked to those diffraction conditions, instrument settings, and specimen information through the relevant _pd_diffractogram.* data names. This says that the diffractogram was collected under those conditions, with that instrument, and that specimen. It is not sufficient, for machine-readability, that the _diffrn.id, _pd_instr.id, and _pd_spec.id are given in the same block; they must be explicitly set through _pd_diffractogram.diffrn_id, _pd_diffractogram.instr_id, and _pd_diffractogram.spec_id. ; ; data_diffrn_info _audit_dataset.id 09248943-e359-49d2-8d9f-800d6eca3b6d _diffrn.id highTemp _diffrn.ambient_temperature 1273 _diffrn.ambient_pressure 101.3 data_instr_info _audit_dataset.id 09248943-e359-49d2-8d9f-800d6eca3b6d _pd_instr.id Lab1 _pd_instr.geometry Bragg-Brentano _pd_instr.detector_circle_radius 117.5 data_spec_info _audit_dataset.id 09248943-e359-49d2-8d9f-800d6eca3b6d _pd_spec.id ABC123_03 _pd_spec.prep_id ABC123_main _pd_spec.description 'Iron ore from FeOre Inc. ID number ABC123' _pd_spec.mount_mode reflection data_diffract_info _audit_dataset.id 09248943-e359-49d2-8d9f-800d6eca3b6d _pd_diffractogram.id 5d30dab0-3840-48e6-9dbd-3ea09c67217f _pd_diffractogram.diffrn_id highTemp _pd_diffractogram.instr_id Lab1 _pd_diffractogram.spec_id ABC123_03 loop_ _pd_meas.2theta_scan _pd_proc.intensity_total _pd_proc.ls_weight _pd_calc.intensity_total _pd_proc.intensity_bkg_calc 5.01 43.364 0.0402 25.994961 25.994961 5.04 38.007 0.0505 26.200290 26.200290 5.07 38.318 0.0465 26.404083 26.404083 5.10 41.877 0.0452 26.606346 26.606346 #... ; ; A functionally identical data set as to the first example. The _audit_dataset.id asserts that all data blocks are to be interpreted as one entity. Within that scope, the use of _pd_diffractogram.diffrn_id, _pd_diffractogram.instr_id, and _pd_diffractogram.spec_id link those diffraction conditions, instrument, and specimen details in the same manner as in the first example. ; save_ save_pd_diffractogram.diffrn_id _definition.id '_pd_diffractogram.diffrn_id' _definition.update 2023-10-16 _description.text ; A code which identifies the diffraction conditions under which this diffractogram was collected. ; _name.category_id pd_diffractogram _name.object_id diffrn_id _name.linked_item_id '_diffrn.id' _type.purpose Link _type.source Assigned _type.container Single _type.contents Word save_ save_pd_diffractogram.id _definition.id '_pd_diffractogram.id' _definition.update 2025-04-18 _description.text ; Arbitrary label identifying a powder diffraction measurement. ; _name.category_id pd_diffractogram _name.object_id id _type.purpose Key _type.source Assigned _type.container Single _type.contents Text loop_ _description_example.case '1991-15-09T16:54:00Z|SEPD7234|B.Toby|SEPD.IPNS.ANL.GOV' '76d675f5-9f0b-4bd9-8be3-1266edf74908' 'DIFFRACTOGRAM Z2' 'Insitu_pattern_0123' 'Synthesis number 1' 'white_030e391f' save_ save_pd_diffractogram.instr_id _definition.id '_pd_diffractogram.instr_id' _definition.update 2025-06-20 _description.text ; The instrument (see _pd_instr.id) with which the diffractogram was collected. ; _name.category_id pd_diffractogram _name.object_id instr_id _name.linked_item_id '_pd_instr.id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_pd_diffractogram.scan_id _definition.id '_pd_diffractogram.scan_id' _definition.update 2025-07-01 _description.text ; The identifier for the group of imgCIF images used to produce the diffractogram. Each group of images is known as a scan, and the images belonging to each scan are described using imgCIF data names. ; _name.category_id pd_diffractogram _name.object_id scan_id _name.linked_item_id '_diffrn_scan.id' _type.purpose Link _type.source Assigned _type.container Single _type.contents Word save_ save_pd_diffractogram.spec_id _definition.id '_pd_diffractogram.spec_id' _definition.update 2023-03-25 _description.text ; The specimen (see _pd_spec.id) from which the diffractogram was collected. ; _name.category_id pd_diffractogram _name.object_id spec_id _name.linked_item_id '_pd_spec.id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_PD_INSTR _definition.id PD_INSTR _definition.scope Category _definition.class Set _definition.update 2025-06-24 _description.text ; This category contains information relevant to the instrument used for the diffraction measurement. For most laboratories, very little of this information will change, so a standard file may be prepared and included with each data set. Formally, PD_INSTR defines data names which record information from the source to the specimen, whilst PD_INSTR_DETECTOR records information about the instrument from the specimen to the detector(s). Both categories use data names of the form _pd_instr.*. Note that several definitions in the core CIF dictionary are relevant here. For example, use: _diffrn_radiation.id to identify to the source as a whole, _diffrn_radiation_wavelength.id to identify the wavelength, _diffrn_radiation_wavelength.value for the source wavelength, _diffrn_radiation_wavelength.type for the X-ray wavelength type, _diffrn_source.device and _diffrn_source.details for the radiation source, _diffrn_radiation.polarisn_ratio for the source polarization, _diffrn_radiation.probe for the radiation type. For diffractograms measured with partially monochromatized radiation, for example, where both Kα~1~ and Kα~2~ are present, it is important that all wavelengths present are included in a loop: _diffrn_radiation_wavelength.id to identify each individual wavelength, _diffrn_radiation_wavelength.value for each wavelength, _diffrn_radiation_wavelength.wt the relative intensity of that wavelength _diffrn_radiation_wavelength.id is used to link wavelengths to peaks (PD_PEAKS) and/or reflections (REFLN), allowing d-spacings to be calculated. It may also be useful to create a "dummy" ID to use for labelling peaks/reflections where the Kα~1~ and Kα~2~ wavelengths are not resolved. Set _diffrn_radiation_wavelength.wt to be 0 for such a dummy ID. In the PD_INSTR definitions, the term "monochromator" refers to a primary beam (pre-specimen) monochromator and the term "analyser" refers to post-diffraction (post-specimen) monochromator. The analyser may be fixed for specific wavelength or may be capable of being scanned. It is strongly recommended that the core dictionary term _diffrn_radiation.probe (specifying the nature of the radiation used) is employed for all data sets. ; _name.category_id PD_GROUP _name.object_id PD_INSTR _category_key.name '_pd_instr.id' loop_ _description_example.case _description_example.detail ; _diffrn_radiation.id Hires_tube loop_ _diffrn_radiation_wavelength.id _diffrn_radiation_wavelength.type _diffrn_radiation_wavelength.value 1 'Cu K\a~1~' 1.540596 _pd_instr.id b4131be5 _pd_instr.geometry ; Bragg-Brentano, pre-specimen double-bounce monochromator. Dual strip detectors covering ~20° each. Scanned to cover all angles. ; _pd_instr.2theta_monochr_pre 45.31 _pd_instr.monochr_pre_spec 'Ge 220' _pd_instr.divg_eq_mono_spec 0.2 _pd_instr.cons_illum_flag no _pd_instr.detector_circle_radius 320 _pd_instr.dist_mono_spec 402 _pd_instr.dist_src_mono 39 _pd_instr.beam_size_ax 10.5 _pd_instr.slit_ax_mono_spec 10.0 _pd_instr.slit_eq_mono_spec 0.5 _pd_instr.soller_ax_mono_spec 2.5 _pd_instr.source_size_ax 12 _pd_instr.source_size_eq 0.4 _pd_instr.location 'Physics, Anytown University.' ; ; This instrument is identified by the id b4131be5. The instrument is described as a Bragg-Brentano diffractometer with a pre-specimen, double-bounce Ge 220 monochromator. It has two detectors; these are not described here, see PD_INSTR_DETECTOR. The monochromator is set at 45.31° 2θ. The equatorial divergence between the monochromator and specimen is fixed at 0.2°; this instrument is not run in constant illumination length mode. The distance from the virtual source to the specimen for all measurement points is 320 mm, whereas the distance from the monochromator to the specimen is 402 mm. The monochromator is situated 39 mm from the source. The width of the beam on the specimen, in the axial direction, is 10.5 mm, and the width of the beam is defined at the monochromator by a 10 mm mask. There is a 0.5 mm equatorial slit between the monochromator and specimen, which can be assumed to be on the detector circle, and acts as the virtual source. There are 2.5° axial Soller slits between the monochromator and the specimen. The size of the source in the X-ray tube is 12 x 0.4 mm. The instrument is located in the Department of Physics in Anytown University. The radiation used in the instrument is defined by data names from the DIFFRN_RADIATION_WAVELENGTH category. In this case, it is pure Cu K\a~1~ radiation with a wavelength of 1.540596 Å. ; ; _diffrn_radiation.id Cobalt_tube loop_ _diffrn_radiation_wavelength.id _diffrn_radiation_wavelength.value _diffrn_radiation_wavelength.wt _diffrn_radiation_wavelength.type _diffrn_radiation_wavelength.details 1 1.7889847 0.378 'Co K\a' 'G. Hölzer et al. Phys. Rev. A 56, 4554' 2 1.7892524 0.144 'Co K\a' 'G. Hölzer et al. Phys. Rev. A 56, 4554' 3 1.7896946 0.127 'Co K\a' 'G. Hölzer et al. Phys. Rev. A 56, 4554' 4 1.7888515 0.088 'Co K\a' 'G. Hölzer et al. Phys. Rev. A 56, 4554' 5 1.7927905 0.197 'Co K\a' 'G. Hölzer et al. Phys. Rev. A 56, 4554' 6 1.7930637 0.095 'Co K\a' 'G. Hölzer et al. Phys. Rev. A 56, 4554' 7 1.7934738 0.050 'Co K\a' 'G. Hölzer et al. Phys. Rev. A 56, 4554' _pd_instr.id 58b6d83b _pd_instr.geometry Bragg-Brentano _pd_instr.cons_illum_len 12.0 _pd_instr.detector_circle_radius 117.5 _pd_instr.dist_src_spec 117.5 _pd_instr.beam_size_ax 9.8 _pd_instr.slit_ax_src_spec 9.5 _pd_instr.soller_ax_src_spec 5.0 _pd_instr.source_size_ax 8.5 _pd_instr.source_size_eq 0.4 _pd_instr.location 'ACME Measurements, 123 Main St. Maintown.' ; ; This instrument is identified by the id 58b6d83b. The instrument is described as a Bragg-Brentano diffractometer. The instrument is run with a constant illumination length of 12 mm. The distance from the source to the specimen for all measurement points is 117.5 mm, which is identical to the distance from the source to the specimen, as the X-ray tube is mounted on the detector circle. The width of the beam on the specimen, in the axial direction, is 9.8 mm, and the width of the beam is defined at the source by a 9.5 mm mask. There are 5.0° axial Soller slits between the source and the specimen. The size of the source in the X-ray tube is 8.5 x 0.4 mm. The instrument is located at ACME Measurements in Maintown. The radiation used in the instrument is defined by data names from the DIFFRN_RADIATION_WAVELENGTH category. In this case, it is Co K\a radiation as described by the constituent seven wavelengths, as described by G. Hölzer et al. Phys. Rev. A 56, 4554. ; save_ save_pd_instr.2theta_monochr_pre _definition.id '_pd_instr.2theta_monochr_pre' _alias.definition_id '_pd_instr_2theta_monochr_pre' _definition.update 2016-10-20 _description.text ; The 2θ angle for a pre-specimen monochromator (see also _pd_instr.monochr_pre_spec). ; _name.category_id pd_instr _name.object_id 2theta_monochr_pre _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range -180.0:180.0 _units.code degrees save_ save_pd_instr.beam_size_ax _definition.id '_pd_instr.beam_size_ax' _alias.definition_id '_pd_instr_beam_size_ax' _definition.update 2014-06-20 _description.text ; Axial dimension of the radiation beam at the specimen position (in millimetres). The perpendicular to the plane containing the incident and scattered beam is the axial (*_ax) direction. ; _name.category_id pd_instr _name.object_id size_ax _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_pd_instr.beam_size_eq _definition.id '_pd_instr.beam_size_eq' _alias.definition_id '_pd_instr_beam_size_eq' _definition.update 2014-06-20 _description.text ; Equatorial dimensions of the radiation beam at the specimen position (in millimetres). The equatorial dimension is in the plane of scattering. ; _name.category_id pd_instr _name.object_id size_eq _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_pd_instr.cons_illum_flag _definition.id '_pd_instr.cons_illum_flag' _alias.definition_id '_pd_instr_cons_illum_flag' _definition.update 2014-06-20 _description.text ; Use 'yes' for instruments where the divergence slit is θ-compensated to yield a constant illumination length (also see _pd_instr.cons_illum_len). For other flat-plate instruments, where the illumination length changes with 2θ, specify 'no'. Note that if the length is known, it may be specified using _pd_instr.var_illum_len. ; _name.category_id pd_instr _name.object_id cons_illum_flag _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state yes no save_ save_pd_instr.cons_illum_len _definition.id '_pd_instr.cons_illum_len' _alias.definition_id '_pd_instr_cons_illum_len' _definition.update 2023-01-22 _description.text ; Use _pd_instr.cons_illum_len for instruments where the length of specimen illuminated does not vary with 2θ, usually achieved by adjustment of the divergence slits (sometimes known as θ-compensated slits). ; _name.category_id pd_instr _name.object_id cons_illum_len _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_pd_instr.detector_circle_radius _definition.id '_pd_instr.detector_circle_radius' _definition.update 2022-12-04 _description.text ; The radius of the detector circle (also called the 'goniometer circle' or 'diffractometer circle'). The detector circle is defined either by the centre of the active window of a stationary detector, or, in most cases, by a detector moving around the specimen. The radius is the distance from the specimen to the detector. In this construction, the detector radius is constant for all measurement points. For geometries where this is not the case, see _pd_instr.dist_vsrc_spec and _pd_instr.dist_spec_vdetc. Where the specimen-detector distance is difficult to define, for example, for a large, flat, area detector, the distance refers to the closest approach of the detector to the specimen. See the discussion on 'detector circle' or 'goniometer circle' in International Tables Vol H, S2.1.4.1 for further information. ; _name.category_id pd_instr _name.object_id detector_circle_radius _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_pd_instr.dist_mono_spec _definition.id '_pd_instr.dist_mono_spec' _alias.definition_id '_pd_instr_dist_mono/spec' _definition.update 2025-06-25 _description.text ; Specifies distances in millimetres from the monochromator to the centre of the specimen along the mean beam path. Note that *_src_spec is used in place of *_src_mono and *_mono_spec if there is no monochromator in use. ; _name.category_id pd_instr _name.object_id dist_mono_spec _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_pd_instr.dist_src_mono _definition.id '_pd_instr.dist_src_mono' _alias.definition_id '_pd_instr_dist_src/mono' _definition.update 2025-06-25 _description.text ; Specifies distance in millimetres from the radiation source to the monochromator along the mean beam path. Note that *_src_spec is used in place of *_src_mono and *_mono_spec if there is no monochromator in use. ; _name.category_id pd_instr _name.object_id dist_src_mono _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_pd_instr.dist_src_spec _definition.id '_pd_instr.dist_src_spec' _alias.definition_id '_pd_instr_dist_src/spec' _definition.update 2025-06-25 _description.text ; Specifies distances in millimetres from the radiation source to the centre of the specimen along the mean beam path. Note that *_src_spec is used in place of *_src_mono and *_mono_spec if there is no monochromator in use ; _name.category_id pd_instr _name.object_id dist_src_spec _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_pd_instr.divg_ax_mono_spec _definition.id '_pd_instr.divg_ax_mono_spec' _alias.definition_id '_pd_instr_divg_ax_mono/spec' _definition.update 2016-10-20 _description.text ; Describes collimation in the axial direction (perpendicular to the plane containing the incident and diffracted beams) between the monochromator and the specimen. Values are the maximum divergence angles in degrees, as limited by slits or beamline optics other than Soller slits (see _pd_instr.soller_ax_*). Note that *_src_spec is used in place of *_src_mono and *_mono_spec if there is no monochromator in use. ; _name.category_id pd_instr _name.object_id divg_ax_mono_spec _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code degrees save_ save_pd_instr.divg_ax_src_mono _definition.id '_pd_instr.divg_ax_src_mono' _alias.definition_id '_pd_instr_divg_ax_src/mono' _definition.update 2023-01-06 _description.text ; Describes collimation in the axial direction (perpendicular to the plane containing the incident and diffracted beams) between the radiation source and monochromator. Values are the maximum divergence angles in degrees, as limited by slits or beamline optics other than Soller slits (see _pd_instr.soller_ax_*). Note that *_src_spec is used in place of *_src_mono and *_mono_spec if there is no monochromator in use. ; _name.category_id pd_instr _name.object_id divg_ax_src_mono _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code degrees save_ save_pd_instr.divg_ax_src_spec _definition.id '_pd_instr.divg_ax_src_spec' _alias.definition_id '_pd_instr_divg_ax_src/spec' _definition.update 2016-10-20 _description.text ; Describes collimation in the axial direction (perpendicular to the plane containing the incident and diffracted beams) between the radiation source and specimen. Values are the maximum divergence angles in degrees, as limited by slits or beamline optics other than Soller slits (see _pd_instr.soller_ax_*). Note that *_src_spec is used in place of *_src_mono and *_mono_spec if there is no monochromator in use ; _name.category_id pd_instr _name.object_id divg_ax_src_spec _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code degrees save_ save_pd_instr.divg_eq_mono_spec _definition.id '_pd_instr.divg_eq_mono_spec' _alias.definition_id '_pd_instr_divg_eq_mono/spec' _definition.update 2016-10-20 _description.text ; Describes collimation in the equatorial plane (the plane containing the incident and diffracted beams) between the monochromator and the specimen Values are the maximum divergence angles in degrees, as limited by slits or beamline optics other than Soller slits (see _pd_instr.soller_eq_*). Note that *_src_spec is used in place of *_src_mono and *_mono_spec if there is no monochromator in use. ; _name.category_id pd_instr _name.object_id divg_eq_mono_spec _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code degrees save_ save_pd_instr.divg_eq_src_mono _definition.id '_pd_instr.divg_eq_src_mono' _alias.definition_id '_pd_instr_divg_eq_src/mono' _definition.update 2023-01-06 _description.text ; Describes collimation in the equatorial plane (the plane containing the incident and diffracted beams) between the radiation source and monochromator. Values are the maximum divergence angles in degrees, as limited by slits or beamline optics other than Soller slits (see _pd_instr.soller_eq_*). Note that *_src_spec is used in place of *_src_mono and *_mono_spec if there is no monochromator in use. ; _name.category_id pd_instr _name.object_id divg_eq_src_mono _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code degrees save_ save_pd_instr.divg_eq_src_spec _definition.id '_pd_instr.divg_eq_src_spec' _alias.definition_id '_pd_instr_divg_eq_src/spec' _definition.update 2023-01-06 _description.text ; Describes collimation in the equatorial plane (the plane containing the incident and diffracted beams) between the radiation source and specimen. Values are the maximum divergence angles in degrees, as limited by slits or beamline optics other than Soller slits (see _pd_instr.soller_eq_*). Note that *_src_spec is used in place of *_src_mono and *_mono_spec if there is no monochromator in use. ; _name.category_id pd_instr _name.object_id divg_eq_src_spec _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code degrees save_ save_pd_instr.geometry _definition.id '_pd_instr.geometry' _alias.definition_id '_pd_instr_geometry' _definition.update 2014-06-20 _description.text ; A description of the diffractometer type or geometry. ; _name.category_id pd_instr _name.object_id geometry _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case ; Bragg-Brentano ; ; Guinier ; ; Parallel-beam non-focusing optics with channel-cut monochromator and linear position-sensitive detector ; save_ save_pd_instr.id _definition.id '_pd_instr.id' _definition.update 2023-03-25 _description.text ; Arbitrary label identifying a powder diffraction instrument. ; _name.category_id pd_instr _name.object_id id _type.purpose Key _type.source Assigned _type.container Single _type.contents Text save_ save_pd_instr.location _definition.id '_pd_instr.location' _alias.definition_id '_pd_instr_location' _definition.update 2014-06-20 _description.text ; The name and location of the instrument where measurements were made. This is used primarily to identify data sets measured away from the author's home facility, at shared resources such as a reactor or spallation source. ; _name.category_id pd_instr _name.object_id location _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case 'SEPD diffractometer, IPNS, Argonne National Lab (USA)' save_ save_pd_instr.monochr_pre_spec _definition.id '_pd_instr.monochr_pre_spec' _alias.definition_id '_pd_instr_monochr_pre_spec' _definition.update 2014-06-20 _description.text ; Indicates the method used to obtain monochromatic radiation. Use _pd_instr.monochr_pre_spec to describe the primary beam monochromator (pre-specimen monochromation). Use _pd_instr.monochr_post_spec to specify the post-diffraction analyser (post-specimen monochromation). When a monochromator crystal is used, the material and the indices of the Bragg reflection are specified. Note that monochromators may have either 'parallel' or 'antiparallel' orientation. It is assumed that the geometry is parallel unless specified otherwise. In a parallel geometry, the position of the monochromator allows the incident beam and the final post-specimen and post-monochromator beam to be as close to parallel as possible. In a parallel geometry, the diffracting planes in the specimen and monochromator will be parallel when 2θ~monochromator~ is equal to 2θ~specimen~. For further discussion see R. Jenkins & R. Snyder (1996). Introduction to X-ray Powder Diffraction, pp. 164-165. New York: Wiley. ; _name.category_id pd_instr _name.object_id monochr_pre_spec _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'Zr filter' 'Ge 220' 'none' 'equatorial mounted graphite (0001)' 'Si (111), antiparallel' save_ save_pd_instr.radiation_id _definition.id '_pd_instr.radiation_id' _definition.update 2025-06-24 _description.text ; The radiation source (see _diffrn_radiation.id) of the instrument. ; _name.category_id pd_instr _name.object_id radiation_id _name.linked_item_id '_diffrn_radiation.id' _type.purpose Link _type.source Related _type.container Single _type.contents Word save_ save_pd_instr.slit_ax_mono_spec _definition.id '_pd_instr.slit_ax_mono_spec' _alias.definition_id '_pd_instr_slit_ax_mono/spec' _definition.update 2016-10-20 _description.text ; Describes collimation in the axial direction (perpendicular to the plane containing the incident and diffracted beams) for the instrument as a slit width (as opposed to a divergence angle). Values are the width of the slit (in millimetres) defining collimation between the monochromator and the specimen. Note that *_src_spec is used in place of *_src_mono and *_mono_spec if there is no monochromator in use. ; _name.category_id pd_instr _name.object_id slit_ax_mono_spec _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_pd_instr.slit_ax_src_mono _definition.id '_pd_instr.slit_ax_src_mono' _alias.definition_id '_pd_instr_slit_ax_src/mono' _definition.update 2023-01-06 _description.text ; Describes collimation in the axial direction (perpendicular to the plane containing the incident and diffracted beams) for the instrument as a slit width (as opposed to a divergence angle). Values are the width of the slit (in millimetres) defining collimation between the radiation source and monochromator. Note that *_src_spec is used in place of *_src_mono and *_mono_spec if there is no monochromator in use. ; _name.category_id pd_instr _name.object_id slit_ax_src_mono _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_pd_instr.slit_ax_src_spec _definition.id '_pd_instr.slit_ax_src_spec' _alias.definition_id '_pd_instr_slit_ax_src/spec' _definition.update 2023-01-06 _description.text ; Describes collimation in the axial direction (perpendicular to the plane containing the incident and diffracted beams) for the instrument as a slit width (as opposed to a divergence angle). Values are the width of the slit (in millimetres) defining collimation between the radiation source and the specimen. Note that *_src_spec is used in place of *_src_mono and *_mono_spec if there is no monochromator in use. ; _name.category_id pd_instr _name.object_id slit_ax_src_spec _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_pd_instr.slit_eq_mono_spec _definition.id '_pd_instr.slit_eq_mono_spec' _alias.definition_id '_pd_instr_slit_eq_mono/spec' _definition.update 2023-01-06 _description.text ; Describes collimation in the equatorial plane (the plane containing the incident and diffracted beams) for the instrument as a slit width (as opposed to a divergence angle). Values are the width of the slit (in millimetres) defining collimation between the monochromator and the specimen. Note that *_src_spec is used in place of *_src_mono and *_mono_spec if there is no monochromator in use. ; _name.category_id pd_instr _name.object_id slit_eq_mono_spec _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_pd_instr.slit_eq_src_mono _definition.id '_pd_instr.slit_eq_src_mono' _alias.definition_id '_pd_instr_slit_eq_src/mono' _definition.update 2023-01-06 _description.text ; Describes collimation in the equatorial plane (the plane containing the incident and diffracted beams) for the instrument as a slit width (as opposed to a divergence angle). Values are the width of the slit (in millimetres) defining collimation between the radiation source and monochromator. Note that *_src_spec is used in place of *_src_mono and *_mono_spec if there is no monochromator in use. ; _name.category_id pd_instr _name.object_id slit_eq_src_mono _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_pd_instr.slit_eq_src_spec _definition.id '_pd_instr.slit_eq_src_spec' _alias.definition_id '_pd_instr_slit_eq_src/spec' _definition.update 2023-01-06 _description.text ; Describes collimation in the equatorial plane (the plane containing the incident and diffracted beams) for the instrument as a slit width (as opposed to a divergence angle). Values are the width of the slit (in millimetres) defining collimation between the radiation source and the specimen. Note that *_src_spec is used in place of *_src_mono and *_mono_spec if there is no monochromator in use. ; _name.category_id pd_instr _name.object_id slit_eq_src_spec _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_pd_instr.soller_ax_mono_spec _definition.id '_pd_instr.soller_ax_mono_spec' _alias.definition_id '_pd_instr_soller_ax_mono/spec' _definition.update 2023-01-06 _description.text ; Describes collimation in the axial direction (perpendicular to the plane containing the incident and diffracted beams) for the instrument. Values are the maximum divergence angles in degrees, as limited by Soller slits located between the monochromator and specimen. Note that *_src_spec is used in place of *_src_mono and *_mono_spec if there is no monochromator in use. ; _name.category_id pd_instr _name.object_id soller_ax_mono_spec _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code degrees save_ save_pd_instr.soller_ax_src_mono _definition.id '_pd_instr.soller_ax_src_mono' _alias.definition_id '_pd_instr_soller_ax_src/mono' _definition.update 2014-06-20 _description.text ; Describes collimation in the axial direction (perpendicular to the plane containing the incident and diffracted beams) for the instrument. Values are the maximum divergence angles in degrees, as limited by Soller slits located thus: Collimation between the radiation source and monochromator; Note that *_src_spec is used in place of *_src_mono and *_mono_spec if there is no monochromator in use, and *_spec_detc is used in place of *_spec_anal and *_anal_detc if there is no analyser in use. ; _name.category_id pd_instr _name.object_id soller_ax_src_mono _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code degrees save_ save_pd_instr.soller_ax_src_spec _definition.id '_pd_instr.soller_ax_src_spec' _alias.definition_id '_pd_instr_soller_ax_src/spec' _definition.update 2023-01-06 _description.text ; Describes collimation in the axial direction (perpendicular to the plane containing the incident and diffracted beams) for the instrument. Values are the maximum divergence angles in degrees, as limited by Soller slits located between the radiation source and specimen. Note that *_src_spec is used in place of *_src_mono and *_mono_spec if there is no monochromator in use. ; _name.category_id pd_instr _name.object_id soller_ax_src_spec _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code degrees save_ save_pd_instr.soller_eq_mono_spec _definition.id '_pd_instr.soller_eq_mono_spec' _alias.definition_id '_pd_instr_soller_eq_mono/spec' _definition.update 2016-10-20 _description.text ; Describes collimation in the equatorial plane (the plane containing the incident and diffracted beams) for the instrument. Values are the maximum divergence angles in degrees, as limited by Soller slits located between the monochromator and the specimen. Note that *_src_spec is used in place of *_src_mono and *_mono_spec if there is no monochromator in use. ; _name.category_id pd_instr _name.object_id soller_eq_mono_spec _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code degrees save_ save_pd_instr.soller_eq_src_mono _definition.id '_pd_instr.soller_eq_src_mono' _alias.definition_id '_pd_instr_soller_eq_src/mono' _definition.update 2014-06-20 _description.text ; Describes collimation in the equatorial plane (the plane containing the incident and diffracted beams) for the instrument. Values are the maximum divergence angles in degrees, as limited by Soller slits located thus: Collimation between the radiation source and monochromator; Note that *_src_spec is used in place of *_src_mono and *_mono_spec if there is no monochromator in use, and *_spec_detc is used in place of *_spec_anal and *_anal_detc if there is no analyser in use. ; _name.category_id pd_instr _name.object_id soller_eq_src_mono _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code degrees save_ save_pd_instr.soller_eq_src_spec _definition.id '_pd_instr.soller_eq_src_spec' _alias.definition_id '_pd_instr_soller_eq_src/spec' _definition.update 2023-01-06 _description.text ; Describes collimation in the equatorial plane (the plane containing the incident and diffracted beams) for the instrument. Values are the maximum divergence angles in degrees, as limited by Soller slits located between the radiation source and monochromator. Note that *_src_spec is used in place of *_src_mono and *_mono_spec if there is no monochromator in use. ; _name.category_id pd_instr _name.object_id soller_eq_src_spec _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code degrees save_ save_pd_instr.source_size_ax _definition.id '_pd_instr.source_size_ax' _alias.definition_id '_pd_instr_source_size_ax' _definition.update 2023-01-06 _description.text ; Axial intrinsic dimension of the radiation source (in millimetres). The perpendicular to the plane containing the incident and scattered beam is the axial (*_ax) direction. ; _name.category_id pd_instr _name.object_id source_size_ax _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_pd_instr.source_size_eq _definition.id '_pd_instr.source_size_eq' _alias.definition_id '_pd_instr_source_size_eq' _definition.update 2023-01-06 _description.text ; Equatorial intrinsic dimension of the radiation source (in millimetres). The equatorial direction is in the plane containing the incident and scattered beam. ; _name.category_id pd_instr _name.object_id source_size_eq _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_pd_instr.special_details _definition.id '_pd_instr.special_details' _alias.definition_id '_pd_instr_special_details' _definition.update 2014-06-20 _description.text ; A brief description of the instrument giving details that cannot be given in other PD_INSTR entries. ; _name.category_id pd_instr _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_PD_INSTR_DETECTOR _definition.id PD_INSTR_DETECTOR _definition.scope Category _definition.class Loop _definition.update 2025-06-19 _description.text ; This category contains information relevant to the detector geometry used for the diffraction measurement. For most laboratories, very little of this information will change, so a standard file may be prepared and included with each data set. Data items from this category must be combined with those from PD_INSTR to form a description of the instrument. The instrument used with the detector(s) defined here should be recorded using _pd_instr_detector.instr_id. Both categories use data names of the form _pd_instr.*. The term "analyser" refers to post-diffraction (post-specimen) monochromator. The analyser may be fixed for specific wavelength or may be capable of being scanned. For multiple-detector instruments it may be necessary to loop the *_anal_detc or *_spec_detc values (for _pd_instr.dist_*, _pd_instr.divg_*, _pd_instr.slit_* and _pd_instr.soller_*) with the detector IDs (_pd_instr_detector.id). ; _name.category_id PD_GROUP _name.object_id PD_INSTR_DETECTOR _category_key.name '_pd_instr_detector.id' loop_ _description_example.case _description_example.detail ; loop_ _pd_instr_detector.id _pd_instr.dist_spec_detc _pd_instr.slit_ax_spec_detc _pd_instr.slit_eq_spec_detc _pd_instr_detector.instr_id fd343493 320 8.5 0.075 b4131be5 47540661 320 8.5 0.075 b4131be5 ; ; These detectors are paired with the instrument identified by the id b4131be5. There are two detectors, fd343493 and 47540661. Both detectors are positioned 320 mm from the specimen, and are defined by two slits, 8.5 mm in the axial direction, and 0.075 mm in the equatorial direction. As the detector window is 8.5 mm wide, with 75 μm wide pixels, this is represented by _pd_instr.slit_eq_spec_detc as 0.075 and _pd_instr.slit_ax_spec_detc as 8.5 ; ; _pd_instr_detector.id WhizzBang _pd_instr_detector.instr_id 58b6d83b _pd_instr.2theta_monochr_post 31.0 _pd_instr.dist_anal_detc 47 _pd_instr.dist_spec_anal 135 _pd_instr.monochr_post_spec 'Graphite mosaic monochromator' _pd_instr.slit_ax_spec_anal 9.5 _pd_instr.slit_eq_spec_anal 0.5 _pd_instr.soller_eq_spec_anal 2.5 _pd_instr.special_details ; The equatorial slit between the specimen and monochromator lies on the detector circle. ; ; ; The 'WhizzBang' detector is paired with the instrument identified by the id 58b6d83b. The post-specimen, graphite, mosaic monochromator is set at 31.0° 2θ. The monochromator is situated 47 mm from the detector. The distance from the specimen to the monochromator is 135 mm. The width of the beam is defined at the monochromator by a 9.5 mm mask. There is a 0.5 mm equatorial slit on the detector circle between the specimen and monochromator, which acts as the virtual detector. There are 2.5° axial Soller slits between the specimen and the monochromator. ; ; _pd_instr_detector.instr_id 58b6d83b _pd_instr_detector.id A _pd_instr.dist_spec_detc 117.5 _pd_instr.monochr_post_spec 'Fe filter' _pd_instr.slit_ax_spec_detc 12 _pd_instr.slit_eq_spec_detc 0.075 _pd_instr.soller_ax_spec_detc 2.5 ; ; The 'A' detector is paired with the instrument identified by the id 58b6d83b. The distance from the specimen to the detector is 117.5 mm. The X-ray beam is "monochromatised" by a metal Fe filter. The detector is defined by a 12 mm axial and 0.075 mm equatorial slit. The small size of the equatorial slit might lead the reader to assume a strip detector was used. This should be documented using _pd_instr.special_details. There are 2.5° axial Soller slits between the specimen and the detector. ; save_ save_pd_instr.2theta_monochr_post _definition.id '_pd_instr.2theta_monochr_post' _alias.definition_id '_pd_instr_2theta_monochr_post' _definition.update 2023-01-06 _description.text ; The 2θ angle for a post-specimen monochromator (also called an analyser) (see also _pd_instr.monochr_post_spec). ; _name.category_id pd_instr_detector _name.object_id 2theta_monochr_post _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range -180.0:180.0 _units.code degrees save_ save_pd_instr.dist_anal_detc _definition.id '_pd_instr.dist_anal_detc' _alias.definition_id '_pd_instr_dist_anal/detc' _definition.update 2025-06-25 _description.text ; Specifies the distance in millimetres from the analyser to the detector along the mean beam path. Note that *_spec_detc is used in place of *_anal_detc if there is no analyser in use. ; _name.category_id pd_instr_detector _name.object_id dist_anal_detc _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_pd_instr.dist_spec_anal _definition.id '_pd_instr.dist_spec_anal' _alias.definition_id '_pd_instr_dist_spec/anal' _definition.update 2025-06-25 _description.text ; Specifies distances in millimetres from the centre of the specimen to the analyser along the mean beam path. Note that *_spec_detc is used in place of *_spec_anal if there is no analyser in use. ; _name.category_id pd_instr_detector _name.object_id dist_spec_anal _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_pd_instr.dist_spec_detc _definition.id '_pd_instr.dist_spec_detc' _alias.definition_id '_pd_instr_dist_spec/detc' _definition.update 2025-06-25 _description.text ; Specifies distance in millimetres from the centre of the specimen to the detector. If the detector is not a point detector, then the distance refers to the shortest distance from the specimen to the detector. Note that *_spec_anal and *_anal_detc are used instead of *_spec_detc if there is an analyser in use. ; _name.category_id pd_instr_detector _name.object_id dist_spec_detc _type.purpose Number _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_pd_instr.divg_ax_anal_detc _definition.id '_pd_instr.divg_ax_anal_detc' _alias.definition_id '_pd_instr_divg_ax_anal/detc' _definition.update 2023-01-06 _description.text ; Describes collimation in the axial direction (perpendicular to the plane containing the incident and diffracted beams) between the analyser and the detector. Values are the maximum divergence angles in degrees, as limited by slits or beamline optics other than Soller slits (see _pd_instr.soller_ax_*). Note that *_spec_detc is used in place of *_spec_anal and *_anal_detc if there is no analyser in use. ; _name.category_id pd_instr_detector _name.object_id divg_ax_anal_detc _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code degrees save_ save_pd_instr.divg_ax_spec_anal _definition.id '_pd_instr.divg_ax_spec_anal' _alias.definition_id '_pd_instr_divg_ax_spec/anal' _definition.update 2023-01-06 _description.text ; Describes collimation in the axial direction (perpendicular to the plane containing the incident and diffracted beams) between the specimen and the analyser. Values are the maximum divergence angles in degrees, as limited by slits or beamline optics other than Soller slits (see _pd_instr.soller_ax_*). Note that *_spec_detc is used in place of *_spec_anal and *_anal_detc if there is no analyser in use. ; _name.category_id pd_instr_detector _name.object_id divg_ax_spec_anal _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code degrees save_ save_pd_instr.divg_ax_spec_detc _definition.id '_pd_instr.divg_ax_spec_detc' _alias.definition_id '_pd_instr_divg_ax_spec/detc' _definition.update 2023-01-06 _description.text ; Describes collimation in the axial direction (perpendicular to the plane containing the incident and diffracted beams) between the specimen and the detector. Values are the maximum divergence angles in degrees, as limited by slits or beamline optics other than Soller slits (see _pd_instr.soller_ax_*). Note that *_spec_detc is used in place of *_spec_anal and *_anal_detc if there is no analyser in use. ; _name.category_id pd_instr_detector _name.object_id divg_ax_spec_detc _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code degrees save_ save_pd_instr.divg_eq_anal_detc _definition.id '_pd_instr.divg_eq_anal_detc' _alias.definition_id '_pd_instr_divg_eq_anal/detc' _definition.update 2023-01-06 _description.text ; Describes collimation in the equatorial plane (the plane containing the incident and diffracted beams) between the analyser and the detector. Values are the maximum divergence angles in degrees, as limited by slits or beamline optics other than Soller slits (see _pd_instr.soller_eq_*). Note that *_spec_detc is used in place of *_spec_anal and *_anal_detc if there is no analyser in use. ; _name.category_id pd_instr_detector _name.object_id divg_eq_anal_detc _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code degrees save_ save_pd_instr.divg_eq_spec_anal _definition.id '_pd_instr.divg_eq_spec_anal' _alias.definition_id '_pd_instr_divg_eq_spec/anal' _definition.update 2023-01-06 _description.text ; Describes collimation in the equatorial plane (the plane containing the incident and diffracted beams) between the specimen and the analyser. Values are the maximum divergence angles in degrees, as limited by slits or beamline optics other than Soller slits (see _pd_instr.soller_eq_*). Note that *_spec_detc is used in place of *_spec_anal and *_anal_detc if there is no analyser in use. ; _name.category_id pd_instr_detector _name.object_id divg_eq_spec_anal _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code degrees save_ save_pd_instr.divg_eq_spec_detc _definition.id '_pd_instr.divg_eq_spec_detc' _alias.definition_id '_pd_instr_divg_eq_spec/detc' _definition.update 2023-01-06 _description.text ; Describes collimation in the equatorial plane (the plane containing the incident and diffracted beams) between the specimen and the detector. Values are the maximum divergence angles in degrees, as limited by slits or beamline optics other than Soller slits (see _pd_instr.soller_eq_*). Note that *_spec_detc is used in place of *_spec_anal and *_anal_detc if there is no analyser in use. ; _name.category_id pd_instr_detector _name.object_id divg_eq_spec_detc _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code degrees save_ save_pd_instr.monochr_post_spec _definition.id '_pd_instr.monochr_post_spec' _alias.definition_id '_pd_instr_monochr_post_spec' _definition.update 2014-10-20 _description.text ; Indicates the method used to obtain monochromatic radiation. Use _pd_instr.monochr_pre_spec to describe the primary beam monochromator (pre-specimen monochromation). Use _pd_instr.monochr_post_spec to specify the post-diffraction analyser (post-specimen monochromation). When a monochromator crystal is used, the material and the indices of the Bragg reflection are specified. Note that monochromators may have either 'parallel' or 'antiparallel' orientation. It is assumed that the geometry is parallel unless specified otherwise. In a parallel geometry, the position of the monochromator allows the incident beam and the final post-specimen and post-monochromator beam to be as close to parallel as possible. In a parallel geometry, the diffracting planes in the specimen and monochromator will be parallel when 2θ~monochromator~ is equal to 2θ~specimen~. For further discussion see R. Jenkins & R. Snyder (1996). Introduction to X-ray Powder Diffraction, pp. 164-165. New York: Wiley. ; _name.category_id pd_instr_detector _name.object_id monochr_post_spec _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'Zr filter' 'Ge 220' 'none' 'equatorial mounted graphite (0001)' 'Si (111), antiparallel' save_ save_pd_instr.slit_ax_anal_detc _definition.id '_pd_instr.slit_ax_anal_detc' _alias.definition_id '_pd_instr_slit_ax_anal/detc' _definition.update 2023-01-06 _description.text ; Describes collimation in the axial direction (perpendicular to the plane containing the incident and diffracted beams) for the instrument as a slit width (as opposed to a divergence angle). Values are the width of the slit (in millimetres) defining collimation between the analyser and the detector. Note that *_spec_detc is used in place of *_spec_anal and *_anal_detc if there is no analyser in use. ; _name.category_id pd_instr_detector _name.object_id slit_ax_anal_detc _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_pd_instr.slit_ax_spec_anal _definition.id '_pd_instr.slit_ax_spec_anal' _alias.definition_id '_pd_instr_slit_ax_spec/anal' _definition.update 2023-01-06 _description.text ; Describes collimation in the axial direction (perpendicular to the plane containing the incident and diffracted beams) for the instrument as a slit width (as opposed to a divergence angle). Values are the width of the slit (in millimetres) defining collimation between the specimen and the analyser. Note that *_spec_detc is used in place of *_spec_anal and *_anal_detc if there is no analyser in use. ; _name.category_id pd_instr_detector _name.object_id slit_ax_spec_anal _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_pd_instr.slit_ax_spec_detc _definition.id '_pd_instr.slit_ax_spec_detc' _alias.definition_id '_pd_instr_slit_ax_spec/detc' _definition.update 2023-01-06 _description.text ; Describes collimation in the axial direction (perpendicular to the plane containing the incident and diffracted beams) for the instrument as a slit width (as opposed to a divergence angle). Values are the width of the slit (in millimetres) defining collimation between the specimen and the detector. Note that *_spec_detc is used in place of *_spec_anal and *_anal_detc if there is no analyser in use. ; _name.category_id pd_instr_detector _name.object_id slit_ax_spec_detc _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_pd_instr.slit_eq_anal_detc _definition.id '_pd_instr.slit_eq_anal_detc' _alias.definition_id '_pd_instr_slit_eq_anal/detc' _definition.update 2023-01-06 _description.text ; Describes collimation in the equatorial plane (the plane containing the incident and diffracted beams) for the instrument as a slit width (as opposed to a divergence angle). Values are the width of the slit (in millimetres) defining collimation between the analyser and the detector. Note that *_spec_detc is used in place of *_spec_anal and *_anal_detc if there is no analyser in use. ; _name.category_id pd_instr_detector _name.object_id slit_eq_anal_detc _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_pd_instr.slit_eq_spec_anal _definition.id '_pd_instr.slit_eq_spec_anal' _alias.definition_id '_pd_instr_slit_eq_spec/anal' _definition.update 2023-01-06 _description.text ; Describes collimation in the equatorial plane (the plane containing the incident and diffracted beams) for the instrument as a slit width (as opposed to a divergence angle). Values are the width of the slit (in millimetres) defining collimation between the specimen and the analyser. Note that *_spec_detc is used in place of *_spec_anal and *_anal_detc if there is no analyser in use. ; _name.category_id pd_instr_detector _name.object_id slit_eq_spec_anal _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_pd_instr.slit_eq_spec_detc _definition.id '_pd_instr.slit_eq_spec_detc' _alias.definition_id '_pd_instr_slit_eq_spec/detc' _definition.update 2023-01-06 _description.text ; Describes collimation in the equatorial plane (the plane containing the incident and diffracted beams) for the instrument as a slit width (as opposed to a divergence angle). Values are the width of the slit (in millimetres) defining collimation between the specimen and the detector. Note that *_spec_detc is used in place of *_spec_anal and *_anal_detc if there is no analyser in use. ; _name.category_id pd_instr_detector _name.object_id slit_eq_spec_detc _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_pd_instr.soller_ax_anal_detc _definition.id '_pd_instr.soller_ax_anal_detc' _alias.definition_id '_pd_instr_soller_ax_anal/detc' _definition.update 2023-01-06 _description.text ; Describes collimation in the axial direction (perpendicular to the plane containing the incident and diffracted beams) for the instrument. Values are the maximum divergence angles in degrees, as limited by Soller slits located between the analyser and the detector. Note that *_spec_detc is used in place of *_spec_anal and *_anal_detc if there is no analyser in use. ; _name.category_id pd_instr_detector _name.object_id soller_ax_anal_detc _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code degrees save_ save_pd_instr.soller_ax_spec_anal _definition.id '_pd_instr.soller_ax_spec_anal' _alias.definition_id '_pd_instr_soller_ax_spec/anal' _definition.update 2023-01-06 _description.text ; Describes collimation in the axial direction (perpendicular to the plane containing the incident and diffracted beams) for the instrument. Values are the maximum divergence angles in degrees, as limited by Soller slits located between the specimen and the analyser. Note that *_spec_detc is used in place of *_spec_anal and *_anal_detc if there is no analyser in use. ; _name.category_id pd_instr_detector _name.object_id soller_ax_spec_anal _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code degrees save_ save_pd_instr.soller_ax_spec_detc _definition.id '_pd_instr.soller_ax_spec_detc' _alias.definition_id '_pd_instr_soller_ax_spec/detc' _definition.update 2023-01-06 _description.text ; Describes collimation in the axial direction (perpendicular to the plane containing the incident and diffracted beams) for the instrument. Values are the maximum divergence angles in degrees, as limited by Soller slits located between the specimen and the detector. Note that *_spec_detc is used in place of *_spec_anal and *_anal_detc if there is no analyser in use. ; _name.category_id pd_instr_detector _name.object_id soller_ax_spec_detc _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code degrees save_ save_pd_instr.soller_eq_anal_detc _definition.id '_pd_instr.soller_eq_anal_detc' _alias.definition_id '_pd_instr_soller_eq_anal/detc' _definition.update 2023-01-06 _description.text ; Describes collimation in the equatorial plane (the plane containing the incident and diffracted beams) for the instrument. Values are the maximum divergence angles in degrees, as limited by Soller slits located between the analyser and the detector. Note that *_spec_detc is used in place of *_spec_anal and *_anal_detc if there is no analyser in use. ; _name.category_id pd_instr_detector _name.object_id soller_eq_anal_detc _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code degrees save_ save_pd_instr.soller_eq_spec_anal _definition.id '_pd_instr.soller_eq_spec_anal' _alias.definition_id '_pd_instr_soller_eq_spec/anal' _definition.update 2023-01-06 _description.text ; Describes collimation in the equatorial plane (the plane containing the incident and diffracted beams) for the instrument. Values are the maximum divergence angles in degrees, as limited by Soller slits located between the specimen and the analyser. Note that *_spec_detc is used in place of *_spec_anal and *_anal_detc if there is no analyser in use. ; _name.category_id pd_instr_detector _name.object_id soller_eq_spec_anal _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code degrees save_ save_pd_instr.soller_eq_spec_detc _definition.id '_pd_instr.soller_eq_spec_detc' _alias.definition_id '_pd_instr_soller_eq_spec/detc' _definition.update 2023-01-06 _description.text ; Describes collimation in the equatorial plane (the plane containing the incident and diffracted beams) for the instrument. Values are the maximum divergence angles in degrees, as limited by Soller slits located between the specimen and the detector in use. Note that *_spec_detc is used in place of *_spec_anal and *_anal_detc if there is no analyser in use. ; _name.category_id pd_instr_detector _name.object_id soller_eq_spec_detc _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code degrees save_ save_pd_instr_detector.diffrn_detector_id _definition.id '_pd_instr_detector.diffrn_detector_id' _definition.update 2025-06-26 _description.text ; Identifier of a detector used for data collection described using data names from the DIFFRN_DETECTOR category in the imgCIF and core dictionaries. ; _name.category_id pd_instr_detector _name.object_id diffrn_detector_id _name.linked_item_id '_diffrn_detector.id' _type.purpose Link _type.source Related _type.container Single _type.contents Word save_ save_pd_instr_detector.diffrn_id _definition.id '_pd_instr_detector.diffrn_id' _definition.update 2025-06-30 _description.text ; A diffrn id (see _diffrn.id) associated with the pdCIF detector. This dataname holds a value for _diffrn_detector.diffrn_id used only (in combination with the _pd_instr_detector.diffrn_detector_id value) to locate a detector in the diffrn_detector list. Always use _pd_diffractogram.diffrn_id to indicate diffraction conditions. ; _name.category_id pd_instr_detector _name.object_id diffrn_id _name.linked_item_id '_diffrn.id' _type.purpose Link _type.source Related _type.container Single _type.contents Word save_ save_pd_instr_detector.id _definition.id '_pd_instr_detector.id' _definition.update 2025-06-26 _description.text ; An arbitrary code which identifies the detector. It should not be used to describe a channel number in a position-sensitive, energy-dispersive or other multiple-detector instrument for which the individual instrument geometry is being defined. See also _pd_meas.detector_id and _pd_meas.channel. ; _name.category_id pd_instr_detector _name.object_id id _type.purpose Key _type.source Assigned _type.container Single _type.contents Code save_ save_pd_instr_detector.instr_id _definition.id '_pd_instr_detector.instr_id' _definition.update 2025-06-24 _description.text ; The instrument (see _pd_instr.id) to which the detector belongs. ; _name.category_id pd_instr_detector _name.object_id instr_id _name.linked_item_id '_pd_instr.id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_PD_MEAS_INFO_AUTHOR _definition.id PD_MEAS_INFO_AUTHOR _definition.scope Category _definition.class Loop _definition.update 2023-06-05 _description.text ; This category is deprecated. Please see AUDIT_AUTHOR and AUDIT_AUTHOR_ROLE. This section contains information about the person(s) who conducted the measurement. ; _name.category_id PD_GROUP _name.object_id PD_MEAS_INFO_AUTHOR _category_key.name '_pd_meas_info_author.name' save_ save_pd_meas_info_author.address _definition.id '_pd_meas_info_author.address' loop_ _definition_replaced.id _definition_replaced.by 1 '_audit_author.address' 2 '_audit_author_role.role' _alias.definition_id '_pd_meas_info_author_address' _definition.update 2023-06-05 _description.text ; This item is deprecated. Please see _audit_author.address and _audit_author_role.role. The address of the person who measured the data set. If there is more than one person, this will be looped with _pd_meas_info_author.name. ; _name.category_id pd_meas_info_author _name.object_id address _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_pd_meas_info_author.email _definition.id '_pd_meas_info_author.email' loop_ _definition_replaced.id _definition_replaced.by 1 '_audit_author.email' 2 '_audit_author_role.role' _alias.definition_id '_pd_meas_info_author_email' _definition.update 2023-06-05 _description.text ; This item is deprecated. Please see _audit_author.email and _audit_author_role.role. The e-mail address of the person who measured the data set. If there is more than one person, this will be looped with _pd_meas_info_author.name. ; _name.category_id pd_meas_info_author _name.object_id email _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_pd_meas_info_author.fax _definition.id '_pd_meas_info_author.fax' loop_ _definition_replaced.id _definition_replaced.by 1 '_audit_author.fax' 2 '_audit_author_role.role' _alias.definition_id '_pd_meas_info_author_fax' _definition.update 2023-06-05 _description.text ; This item is deprecated. Please see _audit_author.fax and _audit_author_role.role. The fax number of the person who measured the data set. If there is more than one person, this will be looped with _pd_meas_info_author.name. The recommended style is the international dialing prefix, followed by the area code in parentheses, followed by the local number with no spaces. ; _name.category_id pd_meas_info_author _name.object_id fax _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_pd_meas_info_author.name _definition.id '_pd_meas_info_author.name' loop_ _definition_replaced.id _definition_replaced.by 1 '_audit_author.name' 2 '_audit_author_role.role' _alias.definition_id '_pd_meas_info_author_name' _definition.update 2023-06-05 _description.text ; This item is deprecated. Please see _audit_author.name and _audit_author_role.role. The name of the person who measured the data set. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). For more than one person use a loop to specify multiple values. ; _name.category_id pd_meas_info_author _name.object_id name _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_pd_meas_info_author.phone _definition.id '_pd_meas_info_author.phone' loop_ _definition_replaced.id _definition_replaced.by 1 '_audit_author.phone' 2 '_audit_author_role.role' _alias.definition_id '_pd_meas_info_author_phone' _definition.update 2023-06-05 _description.text ; This item is deprecated. Please see _audit_author.phone and _audit_author_role.role. The telephone number of the person who measured the data set. If there is more than one person, this will be looped with _pd_meas_info_author.name. The recommended style is the international dialing prefix, followed by the area code in parentheses, followed by the local number with no spaces. ; _name.category_id pd_meas_info_author _name.object_id phone _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_PD_MEAS_OVERALL _definition.id PD_MEAS_OVERALL _definition.scope Category _definition.class Set _definition.update 2025-06-19 _description.text ; This section contains information about the conditions used for the measurement of the diffraction data set, prior to processing and application of correction terms. While additional information may be added to the CIF as data are processed and transported between laboratories, the information in this section of the CIF will rarely be changed once data collection is complete. ; _name.category_id PD_GROUP _name.object_id PD_MEAS_OVERALL _category_key.name '_pd_meas_overall.diffractogram_id' loop_ _description_example.case _description_example.detail ; _pd_diffractogram.id PATTERN_37 _pd_meas.2theta_range_min 5.00 _pd_meas.2theta_range_max 95.00 _pd_meas.2theta_range_inc 0.02 _pd_meas.number_of_points 4501 _pd_meas.scan_method cont _pd_meas.datetime_initiated 2023-02-27T22:45:00+08:00 _pd_meas.rocking_angle 180 _pd_meas.rocking_axis phi _pd_instr.geometry Bragg-Brentano loop_ _pd_data.point_id _pd_meas.counts_total 1 1234 2 1256 #... ; ; The measured diffractogram is in equally spaced 2θ points, starting at 5.00° 2θ, going up in steps of 0.02°, with the last data point at 95.00° 2θ. In total, there are 4501 data points. The data were collected in a continuous scan, such that the detector did not stop moving, and the intensities were binned according to the goniometer angle during the collection time per step. Data collection was started on the 27^th^ of February, 2023 at 2245 h in a timezone +8 h from UTC. The specimen was rotated 180° during the collection of the data for each measurement point. ; ; _pd_meas.rocking_angle 2.5 _pd_meas.rocking_axis omega _pd_meas.scan_method step _pd_instr.geometry Bragg-Brentano _pd_diffractogram.id PATTERN_96 loop_ _pd_data.point_id _pd_meas.2theta_scan _pd_meas.counts_total 1 5.02 1234 2 5.04 1256 #... ; ; The information here applies to the diffractogram with the id 'PATTERN_96'. For each measurement point, the specimen rotated ±2.5° from its standard position about the omega axis. ; ; _pd_diffractogram.id EDD_123 _pd_meas.2theta_fixed 5 _pd_meas.angle_chi 45 _pd_meas.units_of_intensity 'Proportional to current (ampere) from Si(Li) detector.' _pd_meas.scan_method disp loop_ _pd_data.point_id _pd_proc.energy_detection _pd_meas.intensity_total _pd_meas.intensity_total_su 1 50300 1234 23 2 50400 1256 24 #... ; ; The information here applies to the diffractogram with the id 'EDD_123'. The detector was fixed at 5° 2θ and tilted at 45° χ. The data were collected in energy-dispersive mode, where the intensity recorded was proportional to the current measured in the Si(Li) detector. ; save_ save_pd_meas.2theta_fixed _definition.id '_pd_meas.2theta_fixed' _alias.definition_id '_pd_meas_2theta_fixed' _definition.update 2022-10-11 _description.text ; The 2θ diffraction angle in degrees for measurements in a white-beam fixed-angle experiment. For measurements where 2θ is scanned, see _pd_meas.2theta_scan or _pd_meas.2theta_range_*. ; _name.category_id pd_meas_overall _name.object_id 2theta_fixed _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range -180.0:360.0 _units.code degrees save_ save_pd_meas.2theta_fixed_su _definition.id '_pd_meas.2theta_fixed_su' _definition.update 2022-10-27 _description.text ; Standard uncertainty of _pd_meas.2theta_fixed. ; _name.category_id pd_meas_overall _name.object_id 2theta_fixed_su _name.linked_item_id '_pd_meas.2theta_fixed' _units.code degrees _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_meas.2theta_range_inc _definition.id '_pd_meas.2theta_range_inc' _alias.definition_id '_pd_meas_2theta_range_inc' _definition.update 2022-09-28 _description.text ; 2θ diffraction angle increment in degrees used for the measurement of intensities. These may be used in place of the _pd_meas.2theta_scan values for data sets measured with a constant step size. ; _name.category_id pd_meas_overall _name.object_id 2theta_range_inc _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range -180.0:360.0 _units.code degrees save_ save_pd_meas.2theta_range_max _definition.id '_pd_meas.2theta_range_max' _alias.definition_id '_pd_meas_2theta_range_max' _definition.update 2014-06-20 _description.text ; Maximum 2θ diffraction angle in degrees used for the measurement of intensities. These may be used in place of the _pd_meas.2theta_scan values for data sets measured with a constant step size. ; _name.category_id pd_meas_overall _name.object_id 2theta_range_max _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range -180.0:360.0 _units.code degrees save_ save_pd_meas.2theta_range_min _definition.id '_pd_meas.2theta_range_min' _alias.definition_id '_pd_meas_2theta_range_min' _definition.update 2014-06-20 _description.text ; Minimum 2θ diffraction angle in degrees used for the measurement of intensities. These may be used in place of the _pd_meas.2theta_scan values for data sets measured with a constant step size. ; _name.category_id pd_meas_overall _name.object_id 2theta_range_min _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range -180.0:360.0 _units.code degrees save_ save_pd_meas.angle_chi _definition.id '_pd_meas.angle_chi' _alias.definition_id '_pd_meas_angle_chi' _definition.update 2022-10-11 _description.text ; The diffractometer angle in degrees for an instrument with an Euler circle. The definitions for these angles follow the convention of International Tables for X-ray Crystallography (1974), Vol. IV, p. 276. ; _name.category_id pd_meas_overall _name.object_id angle_chi _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range -180.0:360.0 _units.code degrees save_ save_pd_meas.angle_chi_su _definition.id '_pd_meas.angle_chi_su' _definition.update 2022-10-27 _description.text ; Standard uncertainty of _pd_meas.angle_chi. ; _name.category_id pd_meas_overall _name.object_id angle_chi_su _name.linked_item_id '_pd_meas.angle_chi' _units.code degrees _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_meas.angle_omega _definition.id '_pd_meas.angle_omega' _alias.definition_id '_pd_meas_angle_omega' _definition.update 2022-10-11 _description.text ; The diffractometer angle in degrees for an instrument with an Euler circle. The definitions for these angles follow the convention of International Tables for X-ray Crystallography (1974), Vol. IV, p. 276. ; _name.category_id pd_meas_overall _name.object_id angle_omega _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range -180.0:360.0 _units.code degrees save_ save_pd_meas.angle_omega_su _definition.id '_pd_meas.angle_omega_su' _definition.update 2022-10-27 _description.text ; Standard uncertainty of _pd_meas.angle_omega. ; _name.category_id pd_meas_overall _name.object_id angle_omega_su _name.linked_item_id '_pd_meas.angle_omega' _units.code degrees _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_meas.angle_phi _definition.id '_pd_meas.angle_phi' _alias.definition_id '_pd_meas_angle_phi' _definition.update 2022-10-11 _description.text ; The diffractometer angle in degrees for an instrument with an Euler circle. The definitions for these angles follow the convention of International Tables for X-ray Crystallography (1974), Vol. IV, p. 276. ; _name.category_id pd_meas_overall _name.object_id angle_phi _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range -180.0:360.0 _units.code degrees save_ save_pd_meas.angle_phi_su _definition.id '_pd_meas.angle_phi_su' _definition.update 2022-10-27 _description.text ; Standard uncertainty of _pd_meas.angle_phi. ; _name.category_id pd_meas_overall _name.object_id angle_phi_su _name.linked_item_id '_pd_meas.angle_phi' _units.code degrees _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_meas.datetime_initiated _definition.id '_pd_meas.datetime_initiated' _alias.definition_id '_pd_meas_datetime_initiated' _definition.update 2022-09-30 _description.text ; The date and time of the data-set measurement. Entries should follow the standard RFC 3339 ABNF format 'yyyy-mm-ddThh:mm:ss{Z|[+-]zz:zz}'. Where possible, give the time when the measurement was started, rather than when it was completed. ; _name.category_id pd_meas_overall _name.object_id datetime_initiated _type.purpose Encode _type.source Assigned _type.container Single _type.contents DateTime loop_ _description_example.case 1990-07-13T14:40:00Z 2042-12-13T02:37:23Z 2005-03-03T12:02:09.17+09:30 2015-10-30T22:45:00-02:00 1912-02-03T11:47:00Z 1979-09-01T12:00:00Z save_ save_pd_meas.number_of_points _definition.id '_pd_meas.number_of_points' _alias.definition_id '_pd_meas_number_of_points' _definition.update 2019-09-25 _description.text ; Total number of points in the measured diffractogram. ; _name.category_id pd_meas_overall _name.object_id number_of_points _type.purpose Number _type.source Derived _type.container Single _type.contents Integer _enumeration.range 1: _units.code none save_ save_pd_meas.rocking_angle _definition.id '_pd_meas.rocking_angle' _alias.definition_id '_pd_meas_rocking_angle' _definition.update 2023-07-05 _description.text ; The total angular range, in degrees, through which a specimen is rotated or oscillated during a measurement step (see _pd_meas.rocking_axis). Where the rocking axis aligns with a measurement axis, and the rotation range relates to the point being measured, the total angular range is assumed to be centred on the measurement point. ; _name.category_id pd_meas_overall _name.object_id rocking_angle _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:360.0 _units.code degrees save_ save_pd_meas.rocking_angle_su _definition.id '_pd_meas.rocking_angle_su' _definition.update 2022-10-27 _description.text ; Standard uncertainty of _pd_meas.rocking_angle. ; _name.category_id pd_meas_overall _name.object_id rocking_angle_su _name.linked_item_id '_pd_meas.rocking_angle' _units.code degrees _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_meas.rocking_axis _definition.id '_pd_meas.rocking_axis' _alias.definition_id '_pd_meas_rocking_axis' _definition.update 2014-06-20 _description.text ; The axis (or axes) used to rotate or rock the specimen for better randomization of crystallites (see _pd_meas.rocking_angle). ; _name.category_id pd_meas_overall _name.object_id rocking_axis _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state chi omega phi save_ save_pd_meas.scan_method _definition.id '_pd_meas.scan_method' _alias.definition_id '_pd_meas_scan_method' _definition.update 2014-06-20 _description.text ; Code identifying the method for scanning reciprocal space. The designation `fixed' should be used for measurements where film, a stationary position-sensitive or area detector or other non-moving detection mechanism is used to measure diffraction intensities. ; _name.category_id pd_meas_overall _name.object_id scan_method _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail step 'Step scan.' cont 'Continuous scan.' tof 'Time of flight.' disp 'Energy dispersive.' fixed 'Stationary detector.' save_ save_pd_meas.special_details _definition.id '_pd_meas.special_details' _alias.definition_id '_pd_meas_special_details' _definition.update 2014-06-20 _description.text ; Special details of the diffraction measurement process. Include information about source instability, degradation etc. However, this item should not be used to record information that can be specified in other PD_MEAS entries. ; _name.category_id pd_meas_overall _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_pd_meas.units_of_intensity _definition.id '_pd_meas.units_of_intensity' _alias.definition_id '_pd_meas_units_of_intensity' _definition.update 2014-06-20 _description.text ; Units for intensity measurements when _pd_meas.intensity_* is used. Note that use of 'counts' or 'counts per second' here is strongly discouraged: convert the intensity measurements to counts and use _pd_meas.counts_* and _pd_meas.step_count_time instead of _pd_meas.intensity_*. ; _name.category_id pd_meas_overall _name.object_id units_of_intensity _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'estimated from strip chart' 'arbitrary, from film density' 'counts, with automatic dead-time correction applied' save_ save_pd_meas_overall.diffractogram_id _definition.id '_pd_meas_overall.diffractogram_id' _definition.update 2023-01-12 _description.text ; The diffractogram (see _pd_diffractogram.id) to which the measurement conditions relate. ; _name.category_id pd_meas_overall _name.object_id diffractogram_id _name.linked_item_id '_pd_diffractogram.id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_pd_meas_overall.step_count_time _definition.id '_pd_meas_overall.step_count_time' _definition.update 2025-06-22 _description.text ; The count time in seconds for each intensity measurement where the count time is constant for each step in the diffractogram. Where the step count time is not constant for each point, use _pd_meas.step_count_time. ; _name.category_id pd_meas_overall _name.object_id step_count_time _type.purpose Measurand _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code seconds save_ save_pd_meas_overall.step_count_time_su _definition.id '_pd_meas_overall.step_count_time_su' _definition.update 2025-06-22 _description.text ; Standard uncertainty of _pd_meas_overall.step_count_time. ; _name.category_id pd_meas_overall _name.object_id step_count_time_su _name.linked_item_id '_pd_meas_overall.step_count_time' _units.code seconds _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_PD_PEAK _definition.id PD_PEAK _definition.scope Category _definition.class Loop _definition.update 2025-06-19 _description.text ; This section contains peak information extracted from the measured or, if present, the processed diffractogram. Each peak in this table will have a unique label (see _pd_peak.id). The reflections and phases associated with each peak will be specified in other sections (see REFLN and PD_PHASE). Note that peak positions are customarily determined from the processed diffractogram and thus corrections for position and intensity will have been previously applied. ; _name.category_id PD_GROUP _name.object_id PD_PEAK loop_ _category_key.name '_pd_peak.diffractogram_id' '_pd_peak.id' loop_ _description_example.case _description_example.detail ; loop_ _pd_peak.id _pd_peak.2theta_centroid _pd_peak.width_2theta _pd_peak.intensity _pd_peak.intensity_su A 12.35 0.26 1023 7 B 24.74 0.56 2318 15 C 37.79 0.61 506 2 ; ; The details of three peaks are given. Their peak position is given as the position of the peak centroid (eg 12.35° 2θ), and the width is the full-width at half-maximum (eg 0.26° 2θ). The peak intensity is given as the peak area with an associated standard uncertainty (eg 1023 ± 7). ; ; loop_ _diffrn_radiation_wavelength.id _diffrn_radiation_wavelength.value _diffrn_radiation_wavelength.wt 1 1.534753 0.0159 2 1.540596 0.5691 3 1.541058 0.0762 4 1.544410 0.2517 5 1.544721 0.0871 loop_ _pd_peak.id _pd_peak.d_spacing _pd_peak.pk_height _pd_peak.pk_height_su _pd_peak.wavelength_id a 6.25 10432 132 2 b 3.17 8973 87 2 c 1.25 25632 167 2 ; ; The details of three peaks are given. Their peak position is given as the position of the peak in angstroms (eg 6.25 Å). The peak intensity is given as the peak height with an associated standard uncertainty (eg 10432 ± 132). The particular wavelength used to calculate the d-spacing from the data's original 2θ results is given in the final column, which corresponds to 1.540596 Å, as given in the top-most loop. ; save_ save_pd_peak.2theta_centroid _definition.id '_pd_peak.2theta_centroid' _alias.definition_id '_pd_peak_2theta_centroid' _definition.update 2022-10-11 _description.text ; Position of the centroid of a peak as a 2θ angle. ; _name.category_id pd_peak _name.object_id 2theta_centroid _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:180.0 _units.code degrees save_ save_pd_peak.2theta_centroid_su _definition.id '_pd_peak.2theta_centroid_su' _definition.update 2022-10-27 _description.text ; Standard uncertainty of _pd_peak.2theta_centroid. ; _name.category_id pd_peak _name.object_id 2theta_centroid_su _name.linked_item_id '_pd_peak.2theta_centroid' _units.code degrees _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_peak.2theta_maximum _definition.id '_pd_peak.2theta_maximum' _alias.definition_id '_pd_peak_2theta_maximum' _definition.update 2022-10-11 _description.text ; Position of the maximum of a peak as a 2θ angle. ; _name.category_id pd_peak _name.object_id 2theta_maximum _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:180.0 _units.code degrees save_ save_pd_peak.2theta_maximum_su _definition.id '_pd_peak.2theta_maximum_su' _definition.update 2022-10-27 _description.text ; Standard uncertainty of _pd_peak.2theta_maximum. ; _name.category_id pd_peak _name.object_id 2theta_maximum_su _name.linked_item_id '_pd_peak.2theta_maximum' _units.code degrees _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_peak.d_spacing _definition.id '_pd_peak.d_spacing' _alias.definition_id '_pd_peak_d_spacing' _definition.update 2022-10-11 _description.text ; Peak position as a d-spacing in angstroms. ; _name.category_id pd_peak _name.object_id d_spacing _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save_pd_peak.d_spacing_su _definition.id '_pd_peak.d_spacing_su' _definition.update 2022-10-27 _description.text ; Standard uncertainty of _pd_peak.d_spacing. ; _name.category_id pd_peak _name.object_id d_spacing_su _name.linked_item_id '_pd_peak.d_spacing' _units.code angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_peak.diffractogram_id _definition.id '_pd_peak.diffractogram_id' _definition.update 2023-06-10 _description.text ; The diffractogram (see _pd_diffractogram.id) to which the peak information relates. ; _name.category_id pd_peak _name.object_id diffractogram_id _name.linked_item_id '_pd_diffractogram.id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_pd_peak.id _definition.id '_pd_peak.id' _alias.definition_id '_pd_peak_id' _definition.update 2014-06-20 _description.text ; An arbitrary code is assigned to each peak. Used to link with _pd_refln.peak_id so that multiple hkl and/or phase identifications can be assigned to a single peak. Each peak will have a unique code. In cases where two peaks are severely overlapped, it may be desirable to list them as a single peak. A peak ID must be included for every peak. ; _name.category_id pd_peak _name.object_id id _type.purpose Key _type.source Assigned _type.container Single _type.contents Code save_ save_pd_peak.intensity _definition.id '_pd_peak.intensity' _alias.definition_id '_pd_peak_intensity' _definition.update 2014-06-20 _description.text ; Integrated area for the peak, with the same scaling as the _pd_proc.intensity_* values. It is good practice to include s.u.'s for these values. ; _name.category_id pd_peak _name.object_id intensity _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_pd_peak.intensity_su _definition.id '_pd_peak.intensity_su' _definition.update 2022-09-28 _description.text ; Standard uncertainty of _pd_peak.intensity. ; _name.category_id pd_peak _name.object_id intensity_su _name.linked_item_id '_pd_peak.intensity' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_peak.peak_overall_id _definition.id '_pd_peak.peak_overall_id' _definition.update 2025-07-10 _description.text ; A code linking to general information about peak description and determination for the peaks. ; _name.category_id pd_peak _name.object_id peak_overall_id _name.linked_item_id '_pd_peak_overall.id' _type.purpose Link _type.source Assigned _type.container Single _type.contents Code save_ save_pd_peak.pk_height _definition.id '_pd_peak.pk_height' _alias.definition_id '_pd_peak_pk_height' _definition.update 2014-06-20 _description.text ; The maximum intensity of the peak, either extrapolated or the highest observed intensity value. The same scaling is used for the _pd_proc.intensity_* values. It is good practice to include s.u.'s for these values. ; _name.category_id pd_peak _name.object_id pk_height _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_pd_peak.pk_height_su _definition.id '_pd_peak.pk_height_su' _definition.update 2022-09-28 _description.text ; Standard uncertainty of _pd_peak.pk_height. ; _name.category_id pd_peak _name.object_id pk_height_su _name.linked_item_id '_pd_peak.pk_height' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_peak.wavelength_id _definition.id '_pd_peak.wavelength_id' _alias.definition_id '_pd_peak_wavelength_id' _definition.update 2014-06-20 _description.text ; Code identifying the wavelength appropriate for this peak from the wavelengths in the _diffrn_radiation_ list. (See _diffrn_radiation_wavelength.id.) Most commonly used to distinguish Kα~1~ peaks from Kα~2~ or to designate where Kα~1~ and Kα~2~ peaks cannot be resolved. For complex peak tables with multiple superimposed peaks, specify wavelengths in the reflection table using _refln.wavelength_id rather than identifying peaks by wavelength. ; _name.category_id pd_peak _name.object_id wavelength_id _name.linked_item_id '_diffrn_radiation_wavelength.id' _type.purpose Link _type.source Assigned _type.container Single _type.contents Word save_ save_pd_peak.width_2theta _definition.id '_pd_peak.width_2theta' _alias.definition_id '_pd_peak_width_2theta' _definition.update 2022-10-11 _description.text ; Peak width as full-width at half-maximum expressed as a 2θ value in degrees. ; _name.category_id pd_peak _name.object_id width_2theta _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:180.0 _units.code degrees save_ save_pd_peak.width_2theta_su _definition.id '_pd_peak.width_2theta_su' _definition.update 2022-10-27 _description.text ; Standard uncertainty of _pd_peak.width_2theta. ; _name.category_id pd_peak _name.object_id width_2theta_su _name.linked_item_id '_pd_peak.width_2theta' _units.code degrees _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_peak.width_d_spacing _definition.id '_pd_peak.width_d_spacing' _alias.definition_id '_pd_peak_width_d_spacing' _definition.update 2022-10-11 _description.text ; Peak width as full-width at half-maximum expressed as a d-spacing in angstroms. ; _name.category_id pd_peak _name.object_id width_d_spacing _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code angstroms save_ save_pd_peak.width_d_spacing_su _definition.id '_pd_peak.width_d_spacing_su' _definition.update 2022-10-27 _description.text ; Standard uncertainty of _pd_peak.width_d_spacing. ; _name.category_id pd_peak _name.object_id width_d_spacing_su _name.linked_item_id '_pd_peak.width_d_spacing' _units.code angstroms _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_PD_PEAK_OVERALL _definition.id PD_PEAK_OVERALL _definition.scope Category _definition.class Set _definition.update 2025-07-07 _description.text ; This category describes general aspects of the peak extraction process. ; _name.category_id PD_GROUP _name.object_id PD_PEAK_OVERALL _category_key.name '_pd_peak_overall.id' _description_example.case ; _pd_peak_overall.id PEAK_GROUP_1 _pd_peak.special_details ; Peak positions allowed to refine freely. Peak widths constrained to follow UVW relationship. Peak shape constrained to be Lorentzian. ; loop_ _pd_peak.id _pd_peak.2theta_centroid _pd_peak.width_2theta _pd_peak.intensity _pd_peak.intensity_su _pd_peak.peak_overall_id A 12.35 0.26 1023 7 PEAK_GROUP_1 B 24.74 0.56 2318 15 PEAK_GROUP_1 C 37.79 0.61 506 2 PEAK_GROUP_1 ; _description_example.detail ; The position, width, and intensity of three peaks are given. The details of how these values were determined are given by _pd_peak.special_details. These details are linked to the individual peaks by the _pd_peak_overall.id "PEAK_GROUP_1". ; save_ save_pd_peak.special_details _definition.id '_pd_peak.special_details' _alias.definition_id '_pd_peak_special_details' _definition.update 2014-06-20 _description.text ; Detailed description of any non-routine processing steps used for peak determination or other comments related to the peak table that cannot be given elsewhere. ; _name.category_id pd_peak_overall _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_pd_peak_overall.id _definition.id '_pd_peak_overall.id' _definition.update 2023-03-26 _description.text ; An arbitrary code identifying the overall peak description. ; _name.category_id pd_peak_overall _name.object_id id _type.purpose Key _type.source Assigned _type.container Single _type.contents Code save_ save_PD_PHASE _definition.id PD_PHASE _definition.scope Category _definition.class Set _definition.update 2025-04-18 _description.text ; This category allows for the description of the phases contributing to the powder diffraction data set. Note that if multiple-phase Rietveld or other structural analysis is performed, the structural results will be placed in different data blocks, using CIF entries from the core CIF dictionary. ; _name.category_id PD_GROUP _name.object_id PD_PHASE _category_key.name '_pd_phase.id' save_ save_pd_phase.atten_coef_mu_calc _definition.id '_pd_phase.atten_coef_mu_calc' _definition.update 2025-07-15 _description.text ; The calculated linear attenuation coefficient, μ, in units of inverse millimetres, also known as the linear absorption coefficient. The value is obtained from the atomic content of the phase, the crystallographic density, and the radiation wavelength. ; _name.category_id pd_phase _name.object_id atten_coef_mu_calc _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code reciprocal_millimetres save_ save_pd_phase.atten_coef_mu_calc_su _definition.id '_pd_phase.atten_coef_mu_calc_su' _definition.update 2025-07-15 _description.text ; Standard uncertainty of _pd_phase.atten_coef_mu_calc. ; _name.category_id pd_phase _name.object_id atten_coef_mu_calc_su _name.linked_item_id '_pd_phase.atten_coef_mu_calc' _units.code reciprocal_millimetres _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_phase.density_diffrn _definition.id '_pd_phase.density_diffrn' _definition.update 2025-07-15 _description.text ; Crystallographic density calculated from unit cell and atomic content. ; _name.category_id pd_phase _name.object_id density_diffrn _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code megagrams_per_metre_cubed _method.purpose Evaluation _method.expression ; _pd_phase.density_diffrn = 1.6605 * _cell.atomic_mass / _cell.volume ; save_ save_pd_phase.density_diffrn_su _definition.id '_pd_phase.density_diffrn_su' _definition.update 2025-07-15 _description.text ; Standard uncertainty of _pd_phase.density_diffrn. ; _name.category_id pd_phase _name.object_id density_diffrn_su _name.linked_item_id '_pd_phase.density_diffrn' _units.code megagrams_per_metre_cubed _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_phase.id _definition.id '_pd_phase.id' _definition.update 2025-04-18 _description.text ; Unique label identifying a phase. ; _name.category_id pd_phase _name.object_id id _type.purpose Key _type.source Assigned _type.container Single _type.contents Text loop_ _description_example.case '1991-15-09T16:54:00Z|Si-std|B.Toby|D500#1234-987' '9d0e3eef-614a-4127-aef5-8b859168fd13' 'PHASE A' 'Calcium sulphate hemihydrate. ACME Chemicals, batch #12090.' save_ save_pd_phase.mass_atten_coef_mu_calc _definition.id '_pd_phase.mass_atten_coef_mu_calc' _definition.update 2025-07-15 _description.text ; The calculated mass attenuation coefficient, μ^*^, in units of square millimetres per gram, also known as the mass absorption coefficient. The calculated μ^*^ will be obtained from the atomic content the phase and the radiation wavelength. ; _name.category_id pd_phase _name.object_id mass_atten_coef_mu_calc _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres_squared_per_gram save_ save_pd_phase.mass_atten_coef_mu_calc_su _definition.id '_pd_phase.mass_atten_coef_mu_calc_su' _definition.update 2022-10-27 _description.text ; Standard uncertainty of _pd_phase.mass_atten_coef_mu_calc. ; _name.category_id pd_phase _name.object_id mass_atten_coef_mu_calc_su _name.linked_item_id '_pd_phase.mass_atten_coef_mu_calc' _units.code millimetres_squared_per_gram _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_phase.name _definition.id '_pd_phase.name' _alias.definition_id '_pd_phase_name' _definition.update 2023-01-18 _description.text ; The name of the phase. It may be designated as unknown, or by a mineral name, structure type, chemical formula, or other identifier. ; _name.category_id pd_phase _name.object_id name _type.purpose Describe _type.source Assigned _type.container Single _type.contents Text loop_ _description_example.case 'NIST 640e Silicon standard' 'Al2O3' 'malachite' 'Calcium sulphate hemihydrate. ACME Chemicals, batch #12090.' 'Olivine#Mg2SiO4' save_ save_PD_PHASE_BLOCK _definition.id PD_PHASE_BLOCK _definition.scope Category _definition.class Loop _definition.update 2022-12-03 _description.text ; **DEPRECATED** Use _pd_phase.id, as necessary. A table of phases relevant to the current data block. Each phase is identified by the block identifier of the data block containing the phase information, and the _pd_phase.id of the phase contained within that block. ; _name.category_id PD_GROUP _name.object_id PD_PHASE_BLOCK _category_key.name '_pd_phase_block.id' save_ save_pd_phase_block.id _definition.id '_pd_phase_block.id' _definition_replaced.id 1 _definition_replaced.by '_pd_phase.id' _alias.definition_id '_pd_phase_block_id' _definition.update 2025-04-18 _description.text ; **DEPRECATED** Use _pd_phase.id, as necessary. A block ID code identifying a block containing phase information. ; _name.category_id pd_phase_block _name.object_id id _name.linked_item_id '_pd_block.id' _type.purpose Link _type.source Assigned _type.container Single _type.contents Text save_ save_PD_PHASE_MASS _definition.id PD_PHASE_MASS _definition.scope Category _definition.class Loop _definition.update 2022-12-03 _description.text ; This category describes the percent composition by mass of phases in a specimen. Values are derived from modelling a particular diffraction measurement on a specimen and should not be used where the mass composition has been determined by other means. ; _name.category_id PD_GROUP _name.object_id PD_PHASE_MASS loop_ _category_key.name '_pd_phase_mass.diffractogram_id' '_pd_phase_mass.phase_id' loop_ _description_example.case _description_example.detail ; _audit.schema Custom _pd_diffractogram.id A_DIFFRACTOGRAM loop_ _pd_phase_mass.phase_id _pd_phase_mass.percent _pd_phase_mass.percent_su PHASE_1 45.45 0.42 PHASE_2 37.42 0.63 PHASE_3 17.13 0.53 ; ; Tabulation of quantitative phase analysis data. The relative phase masses, expressed as percentages of the entire specimen, are given along with their associated standard uncertainties. The values are associated with one diffractogram and three phases. Blocks containing information about more than one phase or diffractogram must set a non-default value for _audit.schema. ; ; _audit.schema Custom _pd_diffractogram.id ANOTHER_DIFFRACTOGRAM _pd_qpa_internal_std.mass_percent 25.000 _pd_qpa_internal_std.phase_id PHASE_2 loop_ _pd_phase_mass.phase_id _pd_phase_mass.percent _pd_phase_mass.absolute _pd_phase_mass.original PHASE_1 45.45 30.36 40.49 PHASE_2 37.42 25.00 0 PHASE_3 17.13 11.44 15.26 ; ; Tabulation of quantitative phase analysis data. The relative phase masses are given by _pd_phase_mass.percent, and as we know that PHASE_2 is an internal standard, we can also calculate the absolute mass percentages in the specimen, given by _pd_phase_mass.absolute. We can then calculate the original mass percentages, those present in the sample before adding the internal standard, given by _pd_phase_mass.original. Blocks containing information about more than one phase or diffractogram must set a non-default value for _audit.schema. ; save_ save_pd_phase_mass.absolute _definition.id '_pd_phase_mass.absolute' _definition.update 2025-06-17 _description.text ; Total mass of a phase expressed as a percentage of the total mass of the specimen. That is, _pd_phase_mass.absolute represents a mass percentage of the analysed phase after some internal standard, external standard, or other calibration has been applied to the data to account for the presence of amorphous or other unanalysed phases. If absolute quantification was obtained using other than an internal standard, the value of _pd_phase_mass.absolute is the same as _pd_phase_mass.original. The value of _pd_phase_mass.absolute given to any internal standard phase represents the total crystalline contribution of that standard. That is, if 1 g of a 90% crystalline internal standard was added to 3 g of sample, the value of _pd_phase_mass.absolute for the standard phase is 22.5 wt%. See also _pd_phase_mass.original. ; _name.category_id pd_phase_mass _name.object_id absolute _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:100.0 _units.code none save_ save_pd_phase_mass.absolute_su _definition.id '_pd_phase_mass.absolute_su' _definition.update 2025-06-17 _description.text ; Standard uncertainty of _pd_phase_mass.absolute. ; _name.category_id pd_phase_mass _name.object_id absolute_su _name.linked_item_id '_pd_phase_mass.absolute' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_phase_mass.diffractogram_id _definition.id '_pd_phase_mass.diffractogram_id' _definition.update 2022-12-03 _description.text ; A diffractogram id to which the phase mass percent value relates. ; _name.category_id pd_phase_mass _name.object_id diffractogram_id _name.linked_item_id '_pd_diffractogram.id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_pd_phase_mass.original _definition.id '_pd_phase_mass.original' _definition.update 2025-06-17 _description.text ; Total mass of the phase expressed as a percentage of the total mass of the specimen, ignoring the presence of an internal standard. That is, _pd_phase_mass.original represents an absolute mass percentage of the analysed phase after an internal standard has been applied to the data to account for the presence of amorphous or other unanalysed phases, but then scaled to remove the internal standard, which wasn't present in the original specimen. The value of _pd_phase_mass.original given to any internal standard phase is necessarily 0 wt%. If absolute quantification was obtained using other than an internal standard, the value of _pd_phase_mass.original is the same as _pd_phase_mass.absolute. See also _pd_phase_mass.absolute. ; _name.category_id pd_phase_mass _name.object_id original _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:100.0 _units.code none save_ save_pd_phase_mass.original_su _definition.id '_pd_phase_mass.original_su' _definition.update 2025-06-17 _description.text ; Standard uncertainty of _pd_phase_mass.original. ; _name.category_id pd_phase_mass _name.object_id original_su _name.linked_item_id '_pd_phase_mass.original' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_phase_mass.percent _definition.id '_pd_phase_mass.percent' _alias.definition_id '_pd_phase_mass_%' _definition.update 2025-06-17 _description.text ; Total mass of the phase expressed as a percentage of the total crystalline mass of the specimen. That is, _pd_phase_mass.percent represents a relative mass percentage of the analysed phase. These values ignore the presence of amorphous or other unanalysed phases in the specimen. For absolute mass percentages, see _pd_phase_mass.absolute and _pd_phase_mass.original. ; _name.category_id pd_phase_mass _name.object_id percent _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:100.0 _units.code none save_ save_pd_phase_mass.percent_su _definition.id '_pd_phase_mass.percent_su' _definition.update 2022-12-03 _description.text ; Standard uncertainty of _pd_phase_mass.percent. ; _name.category_id pd_phase_mass _name.object_id percent_su _name.linked_item_id '_pd_phase_mass.percent' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_phase_mass.phase_id _definition.id '_pd_phase_mass.phase_id' _definition.update 2022-12-03 _description.text ; The phase (see _pd_phase.id) to which the percent mass relates. ; _name.category_id pd_phase_mass _name.object_id phase_id _name.linked_item_id '_pd_phase.id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_PD_PREF_ORIENT _definition.id PD_PREF_ORIENT _definition.scope Category _definition.class Set _definition.update 2023-01-12 _description.text ; This section contains a description of preferred-orientation corrections applied to a phase when modelling its contribution to a histogram. March-Dollase and spherical harmonics corrections can be given explicitly. For other methods, use the _pd_pref_orient.special_details. See Dollase, W. A. (1986). J. Appl. Cryst. 19, 267-272 and Jarvinen, M. (1993). J. Appl. Cryst. 26, 525-531 for further information. ; _name.category_id PD_GROUP _name.object_id PD_PREF_ORIENT loop_ _category_key.name '_pd_pref_orient.diffractogram_id' '_pd_pref_orient.phase_id' save_ save_pd_pref_orient.diffractogram_id _definition.id '_pd_pref_orient.diffractogram_id' _definition.update 2023-01-12 _description.text ; The diffractogram (see _pd_diffractogram.id) to which the preferred- orientation correction relates. ; _name.category_id pd_pref_orient _name.object_id diffractogram_id _name.linked_item_id '_pd_diffractogram.id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_pd_pref_orient.geom _definition.id '_pd_pref_orient.geom' _definition.update 2025-07-15 _description.text ; Code identifying the geometry of the preferred-orientation correction, as distinct from the geometry of data collection. The functional form of the March-Dollase or spherical harmonics correction depends on whether the data were collected in symmetric or asymmetric reflection or transmission, or capillary geometries. See Section 3, Rowles & Buckley (2017) J. Appl. Cryst. (2017). 50, 240-251, for further discussion. In most Rietveld software, 'symmetric reflection' is the default implementation. ; _name.category_id pd_pref_orient _name.object_id geom _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail srefln 'Symmetric reflection.' arefln 'Asymmetric reflection.' strans 'Symmetric transmission.' atrans 'Asymmetric transmission.' cap 'Capillary (Debye-Scherrer).' save_ save_pd_pref_orient.phase_id _definition.id '_pd_pref_orient.phase_id' _definition.update 2023-01-12 _description.text ; The phase (see _pd_phase.id) to which the preferred-orientation correction relates. ; _name.category_id pd_pref_orient _name.object_id phase_id _name.linked_item_id '_pd_phase.id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_pd_pref_orient.special_details _definition.id '_pd_pref_orient.special_details' _definition.update 2023-01-06 _description.text ; Description of the preferred-orientation correction if such a correction is used, and it cannot be described as a March-Dollase or spherical harmonics correction. or Additional information relevant to non-routine steps used in the application of a preferred-orientation model that cannot be specified elsewhere. If the correction can be described as a March-Dollase or spherical harmonics correction, use _pd_pref_orient_March_Dollase.* or _pd_pref_orient_spherical_harmonics.*, as appropriate. Omitting _pd_pref_orient* implies that no preferred- orientation correction has been used. If a non-standard function form is used, it is recommended that the actual equation in TeX, or a programming language, is used to specify the function as well as a giving a description. Include the value(s) used for the correction with s.u.'s. ; _name.category_id pd_pref_orient _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_pd_pref_orient.spherical_harmonics_texture_index _definition.id '_pd_pref_orient.spherical_harmonics_texture_index' _definition.update 2025-07-15 _description.text ; The texture index, derived from spherical harmonics coefficients as described by equation 4.212 in Bunge, as T = sum_{i,j} [c_{i,j}^2 / (2i+1)]. It gives the value [1, ∞), where 1 is a random powder and ∞ is an ideal single crystal. Bunge, H.J., (2015) "Texture Analysis in Materials Science: Mathematical Methods", Helga and Hans-Peter Bunge, Wolfratshausen. ; _name.category_id pd_pref_orient _name.object_id spherical_harmonics_texture_index _type.purpose Measurand _type.source Assigned _type.container Single _type.contents Real _enumeration.range 1.0: _units.code none _method.purpose Evaluation _method.expression ; t = 0.0 Loop po as pd_pref_orient_spherical_harmonics { t += po.c_ij ** 2 / (2 * po.y_i + 1) } _pd_pref_orient.spherical_harmonics_texture_index = t ; save_ save_pd_pref_orient.spherical_harmonics_texture_index_su _definition.id '_pd_pref_orient.spherical_harmonics_texture_index_su' _definition.update 2025-07-15 _description.text ; Standard uncertainty of _pd_pref_orient.spherical_harmonics_texture_index. ; _name.category_id pd_pref_orient _name.object_id spherical_harmonics_texture_index_su _name.linked_item_id '_pd_pref_orient.spherical_harmonics_texture_index' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_PD_PREF_ORIENT_MARCH_DOLLASE _definition.id PD_PREF_ORIENT_MARCH_DOLLASE _definition.scope Category _definition.class Loop _definition.update 2023-01-06 _description.text ; This section contains a description of March-Dollase preferred-orientation corrections applied to a phase when modelling its contribution to a histogram. For spherical harmonics corrections, see PD_PREF_ORIENT_SPHERICAL_HARMONICS. For other methods, use _pd_pref_orient.special_details. See Dollase, W. A. (1986). J. Appl. Cryst. 19, 267-272 for further information. ; _name.category_id PD_GROUP _name.object_id PD_PREF_ORIENT_MARCH_DOLLASE loop_ _category_key.name '_pd_pref_orient_March_Dollase.diffractogram_id' '_pd_pref_orient_March_Dollase.id' '_pd_pref_orient_March_Dollase.phase_id' loop_ _description_example.case _description_example.detail ; _audit.schema Custom loop_ _pd_pref_orient_March_Dollase.id _pd_pref_orient_March_Dollase.diffractogram_id _pd_pref_orient_March_Dollase.phase_id _pd_pref_orient_March_Dollase.hkl _pd_pref_orient_March_Dollase.r _pd_pref_orient_March_Dollase.r_su 1 DIFFPAT_1 PHASE_1 [ 1 0 4 ] 0.79 0.12 2 DIFFPAT_1 PHASE_2 [ 0 0 1 ] 0.66 0.15 ; ; Showing a fully qualified reporting of the preferred-orientation corrections for a phase with a _pd_phase.id of 'PHASE_1' a phase with a _pd_phase.id of 'PHASE_2', both belonging to a diffractogram with a _pd_diffractogram.id of 'DIFFPAT_1. The first phase has the preferred-orientation direction of 104, with a March r parameter value of 0.79 with a standard uncertainty of 0.12. The second phase has the preferred-orientation direction of 001, with a March r parameter value of 0.66 with a standard uncertainty of 0.15. As information about more than one phase is present in the data block _audit.schema takes a non-default value. ; ; _pd_diffractogram.id DIFFPAT_A _pd_phase.id PHASE_A loop_ _pd_pref_orient_March_Dollase.id _pd_pref_orient_March_Dollase.index_h _pd_pref_orient_March_Dollase.index_k _pd_pref_orient_March_Dollase.index_l _pd_pref_orient_March_Dollase.fract _pd_pref_orient_March_Dollase.r a 1 0 0 0.63 0.79 b 0 1 0 0.37 0.66 ; ; Reporting of the preferred-orientation corrections for a phase with the _pd_phase.id of 'PHASE_A' for diffractogram DIFFPAT_A. There are two preferred-orientation corrections being applied to the same phase. The first is in the 100 direction, with a March r parameter value of 0.79. This individual correction contributes 63% to the total correction. The second is in the 010 direction, with a March r parameter value of 0.66. This individual correction contributes 37% to the total correction. ; save_ save_pd_pref_orient_march_dollase.diffractogram_id _definition.id '_pd_pref_orient_March_Dollase.diffractogram_id' _definition.update 2023-01-06 _description.text ; A diffractogram id to which the preferred-orientation correction relates. ; _name.category_id pd_pref_orient_March_Dollase _name.object_id diffractogram_id _name.linked_item_id '_pd_diffractogram.id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_pd_pref_orient_march_dollase.fract _definition.id '_pd_pref_orient_March_Dollase.fract' _definition.update 2023-01-06 _description.text ; In the case of multiple March-Dollase preferred-orientation directions for a single phase, this denotes the fractional amount of preferred orientation in each direction. The sum of all values for a given phase and diffractogram should be 1. ; _name.category_id pd_pref_orient_March_Dollase _name.object_id fract _type.purpose Measurand _type.source Assigned _type.container Single _type.contents Real _units.code none save_ save_pd_pref_orient_march_dollase.fract_su _definition.id '_pd_pref_orient_March_Dollase.fract_su' _definition.update 2022-11-17 _description.text ; Standard uncertainty of _pd_pref_orient_March_Dollase.fract. ; _name.category_id pd_pref_orient_March_Dollase _name.object_id fract_su _name.linked_item_id '_pd_pref_orient_March_Dollase.fract' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_pref_orient_march_dollase.hkl _definition.id '_pd_pref_orient_March_Dollase.hkl' _definition.update 2023-01-06 _description.text ; Miller indices of the March-Dollase preferred-orientation direction. ; _name.category_id pd_pref_orient_March_Dollase _name.object_id hkl _type.purpose Number _type.source Assigned _type.container Matrix _type.dimension '[3]' _type.contents Integer _units.code none _method.purpose Evaluation _method.expression ; With po as pd_pref_orient_March_Dollase po.hkl = [po.index_h, po.index_k, po.index_l] ; save_ save_pd_pref_orient_march_dollase.id _definition.id '_pd_pref_orient_March_Dollase.id' _definition.update 2023-01-06 _description.text ; A code to uniquely identify each March-Dollase preferred-orientation correction. ; _name.category_id pd_pref_orient_March_Dollase _name.object_id id _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text _enumeration.default . save_ save_pd_pref_orient_march_dollase.index_h _definition.id '_pd_pref_orient_March_Dollase.index_h' _definition.update 2023-01-06 _description.text ; The h Miller index of the March-Dollase preferred-orientation direction. ; _name.category_id pd_pref_orient_March_Dollase _name.object_id index_h _type.purpose Number _type.source Assigned _type.container Single _type.contents Integer _units.code none save_ save_pd_pref_orient_march_dollase.index_k _definition.id '_pd_pref_orient_March_Dollase.index_k' _definition.update 2023-01-06 _description.text ; The k Miller index of the March-Dollase preferred-orientation direction. ; _name.category_id pd_pref_orient_March_Dollase _name.object_id index_k _type.purpose Number _type.source Assigned _type.container Single _type.contents Integer _units.code none save_ save_pd_pref_orient_march_dollase.index_l _definition.id '_pd_pref_orient_March_Dollase.index_l' _definition.update 2023-01-06 _description.text ; The l Miller index of the March-Dollase preferred-orientation direction. ; _name.category_id pd_pref_orient_March_Dollase _name.object_id index_l _type.purpose Number _type.source Assigned _type.container Single _type.contents Integer _units.code none save_ save_pd_pref_orient_march_dollase.phase_id _definition.id '_pd_pref_orient_March_Dollase.phase_id' _definition.update 2023-01-06 _description.text ; A phase id to which the preferred-orientation correction relates. ; _name.category_id pd_pref_orient_March_Dollase _name.object_id phase_id _name.linked_item_id '_pd_phase.id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_pd_pref_orient_march_dollase.r _definition.id '_pd_pref_orient_March_Dollase.r' _definition.update 2022-11-17 _description.text ; March distribution parameter describing the degree of preferred-orientation in a given phase and diffractogram. In general, a value of 1 describes an unoriented phase. r in the range (0,1) describes orientation of disk-like particles, and r in the range (1, ∞) describes orientation of needle-like particles. The direction of the correction must also be given using _pd_pref_orient_March_Dollase.index_h, _k, and _l. If more than one orientation direction is used, the fractional contribution of each direction must be specified with _pd_pref_orient_March_Dollase.fract. Omitting _pd_pref_orient* implies that no preferred- orientation correction has been used. See Dollase, W. A. (1986). J. Appl. Cryst. 19, 267-272 for further information. ; _name.category_id pd_pref_orient_March_Dollase _name.object_id r _type.purpose Measurand _type.source Assigned _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_pd_pref_orient_march_dollase.r_su _definition.id '_pd_pref_orient_March_Dollase.r_su' _definition.update 2022-11-17 _description.text ; Standard uncertainty of _pd_pref_orient_March_Dollase.r. ; _name.category_id pd_pref_orient_March_Dollase _name.object_id r_su _name.linked_item_id '_pd_pref_orient_March_Dollase.r' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_PD_PREF_ORIENT_SPHERICAL_HARMONICS _definition.id PD_PREF_ORIENT_SPHERICAL_HARMONICS _definition.scope Category _definition.class Loop _definition.update 2023-01-06 _description.text ; This section contains a description of spherical harmonics preferred-orientation corrections applied to a phase when modelling its contribution to a histogram. For March-Dollase corrections, see PD_PREF_ORIENT_MARCH_DOLLASE. For other methods, use _pd_pref_orient.special_details. See Jarvinen, M. (1993). J. Appl. Cryst. 26, 525-531 for further information. ; _name.category_id PD_GROUP _name.object_id PD_PREF_ORIENT_SPHERICAL_HARMONICS loop_ _category_key.name '_pd_pref_orient_spherical_harmonics.diffractogram_id' '_pd_pref_orient_spherical_harmonics.id' '_pd_pref_orient_spherical_harmonics.phase_id' loop_ _description_example.case _description_example.detail ; _audit.schema Custom loop_ _pd_pref_orient_spherical_harmonics.id _pd_pref_orient_spherical_harmonics.phase_id _pd_pref_orient_spherical_harmonics.diffractogram_id _pd_pref_orient_spherical_harmonics.y_ij _pd_pref_orient_spherical_harmonics.c_ij _pd_pref_orient_spherical_harmonics.c_ij_su a PHASE_A DIFFPAT_A [0 0] 1.0 . b PHASE_A DIFFPAT_A [2 0] 1.538 0.013 c PHASE_B DIFFPAT_A [0 0] 1.0 . d PHASE_B DIFFPAT_A [4 1] -0.066 0.010 e PHASE_A DIFFPAT_B [0 0] 1.0 . f PHASE_A DIFFPAT_B [2 0] 1.630 0.014 ; ; Showing a fully qualified reporting of the preferred-orientation corrections for phases with the _pd_phase.id of 'PHASE_A' and 'PHASE_B' present in the diffractograms with the _pd_diffractogram.id of 'DIFFPAT_A' and 'DIFFPAT_B'. In diffractogram 'DIFFPAT_A', both 'PHASE_A' and 'PHASE_B' have corrections applied, with the non-(0,0) order/term pairs taking the values (2,0) and (4,1), with coefficients of 1.538(13) and -0.066(10), respectively. In diffractogram 'DIFFPAT_B', only 'PHASE_A' has corrections applied, with the non-(0,0) order/term pair taking the value (2,0), with a coefficient of 1.630(14). As information for more than one phase is contained in the data block, _audit.schema has non-default value 'Custom'. ; ; _pd_phase.id PHASE_A loop_ _pd_pref_orient_spherical_harmonics.id _pd_pref_orient_spherical_harmonics.diffractogram_id _pd_pref_orient_spherical_harmonics.y_i _pd_pref_orient_spherical_harmonics.y_j _pd_pref_orient_spherical_harmonics.c_ij _pd_pref_orient_spherical_harmonics.c_ij_su a DIFFPAT_A 0 0 1.0 . b DIFFPAT_A 2 0 1.538 0.013 c DIFFPAT_A 4 0 0.913 0.016 d DIFFPAT_A 4 -3 -0.166 0.010 1 DIFFPAT_B 0 0 1.0 . 2 DIFFPAT_B 2 0 1.630 0.014 ; ; Reporting of the preferred-orientation corrections for a phase with the _pd_phase.id of 'PHASE_A'. This table is reporting preferred-orientation values pertinent to this phase, as seen in two diffractograms: 'DIFFPAT_A' and 'DIFFPAT_B'. There are four corrections applied in 'DIFFPAT_A' corresponding to order/term pairs of (0,0), (2,0), (4,0), and (4, -3), and their magnitudes and standard uncertainties are 1.0, 1.538(13), 0.913(16), and -0.166(10), respectively. There are two corrections applied in 'DIFFPAT_B' corresponding to order/term pairs of (0,0) and (2,0), and their magnitudes and standard uncertainties are 1.0 and 1.630(14), respectively. ; save_ save_pd_pref_orient_spherical_harmonics.c_ij _definition.id '_pd_pref_orient_spherical_harmonics.c_ij' _definition.update 2022-11-17 _description.text ; The value of the coefficient scaling the spherical harmonic, ij, as given by _pd_pref_orient_spherical_harmonics.y_ij. ; _name.category_id pd_pref_orient_spherical_harmonics _name.object_id c_ij _type.purpose Measurand _type.source Assigned _type.container Single _type.contents Real _units.code none save_ save_pd_pref_orient_spherical_harmonics.c_ij_su _definition.id '_pd_pref_orient_spherical_harmonics.c_ij_su' _definition.update 2022-11-17 _description.text ; Standard uncertainty of _pd_pref_orient_spherical_harmonics.c_ij. ; _name.category_id pd_pref_orient_spherical_harmonics _name.object_id c_ij_su _name.linked_item_id '_pd_pref_orient_spherical_harmonics.c_ij' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_pref_orient_spherical_harmonics.diffractogram_id _definition.id '_pd_pref_orient_spherical_harmonics.diffractogram_id' _definition.update 2023-01-06 _description.text ; A diffractogram id to which the preferred-orientation correction relates. ; _name.category_id pd_pref_orient_spherical_harmonics _name.object_id diffractogram_id _name.linked_item_id '_pd_diffractogram.id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_pd_pref_orient_spherical_harmonics.id _definition.id '_pd_pref_orient_spherical_harmonics.id' _definition.update 2022-11-17 _description.text ; A code to uniquely identify each spherical harmonic preferred-orientation correction. ; _name.category_id pd_pref_orient_spherical_harmonics _name.object_id id _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code _enumeration.default . save_ save_pd_pref_orient_spherical_harmonics.phase_id _definition.id '_pd_pref_orient_spherical_harmonics.phase_id' _definition.update 2023-01-06 _description.text ; A phase id to which the preferred-orientation correction relates. ; _name.category_id pd_pref_orient_spherical_harmonics _name.object_id phase_id _name.linked_item_id '_pd_phase.id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_pd_pref_orient_spherical_harmonics.y_i _definition.id '_pd_pref_orient_spherical_harmonics.y_i' _definition.update 2022-11-17 _description.text ; The order of the spherical harmonics preferred-orientation correction. Valid values are positive, even integers. ; _name.category_id pd_pref_orient_spherical_harmonics _name.object_id y_i _type.purpose Number _type.source Assigned _type.container Single _type.contents Integer _enumeration.range 0: _units.code none save_ save_pd_pref_orient_spherical_harmonics.y_ij _definition.id '_pd_pref_orient_spherical_harmonics.y_ij' _definition.update 2023-06-13 _description.text ; The order (i) and term (j) of the spherical harmonic preferred-orientation correction. Spherical harmonics are functions that obey the point-symmetry operations of the phase, and can be used to model deviations in peak intensity due to preferred-orientation or texture. In the application of spherical harmonics corrections, valid orders are positive, even integers, and possible terms are in the range -i:i. Valid terms are restricted by space-group symmetry. The parity of the term is given by its sign; odd parity is negative, even is positive. Omitting _pd_pref_orient* implies that no preferred- orientation correction has been used. See Jarvinen, M. (1993). J. Appl. Cryst. 26, 525-531 for further information. ; _name.category_id pd_pref_orient_spherical_harmonics _name.object_id y_ij _type.purpose Number _type.source Assigned _type.container List _type.dimension '[2]' _type.contents Integer _units.code none _method.purpose Evaluation _method.expression ; With po as pd_pref_orient_spherical_harmonics po.y_ij = [po.y_i, po.y_j] ; save_ save_pd_pref_orient_spherical_harmonics.y_j _definition.id '_pd_pref_orient_spherical_harmonics.y_j' _definition.update 2023-01-06 _description.text ; The term (j) of the given order (i) of the spherical harmonics preferred-orientation correction. The parity of the term is given by its sign; odd parity is negative, even is positive. In general, possible values are in the range -i:i. Valid values are dependent on the space-group of the phase. ; _name.category_id pd_pref_orient_spherical_harmonics _name.object_id y_j _type.purpose Number _type.source Assigned _type.container Single _type.contents Integer _units.code none _method.purpose Definition _method.expression ; With po as pd_pref_orient_spherical_harmonics _enumeration.range = -po.y_i:po.y_i ; save_ save_PD_PREP _definition.id PD_PREP _definition.scope Category _definition.class Set _definition.update 2025-06-19 _description.text ; This section contains descriptive information about how the sample, from which the specimen was created, was prepared. The 'specimen' is the artefact placed into the beam. The specimen is made from the 'sample'. Information about the sample is specified in PD_PREP. 'Specimen', 'sample', and 'material' have specific meanings, and sometimes cannot be specifically delineated. The 'specimen' is the artefact placed into the beam from which the diffraction measurement is taken, and is described in PD_SPEC. The specimen is made from the 'sample', which can have information specified in PD_PREP. The sample is drawn from a 'material', which may exist in an actual or idealised sense, which can have information specified in PD_CHAR. For example: the material might be BaTiO3, the sample might be a specific batch from a specific manufacturer, and the specimen is the material taken from the bottle and placed in the instrument. ; _name.category_id PD_GROUP _name.object_id PD_PREP _category_key.name '_pd_prep.id' _description_example.case ; _pd_prep.char_id 'Acme anatase 1234' _pd_prep.id 'rutile 1234' _pd_prep.conditions ; 1 kg of anatase from Acme, Lot#1234 was placed in several platinum crucibles in a furnace at atmospheric pressure. The furnace was heated at 5 K/min to 1100 K, and held there overnight. The furnace was then switched off and allowed to cool naturally. The batch was combined, homogenised, and riffle-split into 50 g packets. ; _pd_prep.pressure 101.3 _pd_prep.temperature 1100 ; save_ save_pd_prep.char_id _definition.id '_pd_prep.char_id' _definition.update 2023-06-04 _description.text ; The identifier for the material from which this sample was prepared ; _name.category_id pd_prep _name.object_id char_id _name.linked_item_id '_pd_char.id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_pd_prep.conditions _definition.id '_pd_prep.conditions' _alias.definition_id '_pd_prep_conditions' _definition.update 2023-01-22 _description.text ; A description of how the sample was prepared (reaction conditions etc.) ; _name.category_id pd_prep _name.object_id conditions _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_pd_prep.cool_rate _definition.id '_pd_prep.cool_rate' _alias.definition_id '_pd_prep_cool_rate' _definition.update 2022-10-11 _description.text ; Cooling rate in kelvins per minute for samples prepared at high temperatures. If the cooling rate is not linear or is unknown (e.g. quenched samples), it should be described in _pd_prep.conditions instead. ; _name.category_id pd_prep _name.object_id cool_rate _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins_per_minute save_ save_pd_prep.cool_rate_su _definition.id '_pd_prep.cool_rate_su' _definition.update 2022-10-27 _description.text ; Standard uncertainty of _pd_prep.cool_rate. ; _name.category_id pd_prep _name.object_id cool_rate_su _name.linked_item_id '_pd_prep.cool_rate' _units.code kelvins_per_minute _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_prep.id _definition.id '_pd_prep.id' _definition.update 2023-06-04 _description.text ; Arbitrary label identifying a sample. ; _name.category_id pd_prep _name.object_id id _type.purpose Key _type.source Assigned _type.container Single _type.contents Text save_ save_pd_prep.pressure _definition.id '_pd_prep.pressure' _alias.definition_id '_pd_prep_pressure' _definition.update 2025-06-20 _description.text ; Preparation pressure of the sample in kilopascals. This is particularly important for materials which are metastable at the measurement pressure, _diffrn.ambient_pressure. ; _name.category_id pd_prep _name.object_id pressure _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kilopascals save_ save_pd_prep.pressure_su _definition.id '_pd_prep.pressure_su' _definition.update 2022-10-27 _description.text ; Standard uncertainty of _pd_prep.pressure. ; _name.category_id pd_prep _name.object_id pressure_su _name.linked_item_id '_pd_prep.pressure' _units.code kilopascals _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_prep.special_details _definition.id '_pd_prep.special_details' _definition.update 2023-06-04 _description.text ; Descriptive information about the sample that cannot be included in other data items. ; _name.category_id pd_prep _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_pd_prep.temperature _definition.id '_pd_prep.temperature' _alias.definition_id '_pd_prep_temperature' _definition.update 2022-10-11 _description.text ; Preparation temperature of the sample in kelvins. This is particularly important for materials which are metastable at the measurement temperature, _diffrn.ambient_temperature. ; _name.category_id pd_prep _name.object_id temperature _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code kelvins save_ save_pd_prep.temperature_su _definition.id '_pd_prep.temperature_su' _definition.update 2022-10-27 _description.text ; Standard uncertainty of _pd_prep.temperature. ; _name.category_id pd_prep _name.object_id temperature_su _name.linked_item_id '_pd_prep.temperature' _units.code kelvins _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_PD_PROC_INFO_AUTHOR _definition.id PD_PROC_INFO_AUTHOR _definition.scope Category _definition.class Loop _definition.update 2023-06-05 _description.text ; This category is deprecated. Please see AUDIT_AUTHOR and AUDIT_AUTHOR_ROLE. This section contains information about the person(s) who processed the data. ; _name.category_id PD_GROUP _name.object_id PD_PROC_INFO_AUTHOR _category_key.name '_pd_proc_info_author.name' save_ save_pd_proc_info_author.address _definition.id '_pd_proc_info_author.address' loop_ _definition_replaced.id _definition_replaced.by 1 '_audit_author.address' 2 '_audit_author_role.role' _alias.definition_id '_pd_proc_info_author_address' _definition.update 2023-06-05 _description.text ; This item is deprecated. Please see _audit_author.address and _audit_author_role.role. The address of the person who processed the data. If there is more than one person, this will be looped with _pd_proc_info_author.name. ; _name.category_id pd_proc_info_author _name.object_id address _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_pd_proc_info_author.email _definition.id '_pd_proc_info_author.email' loop_ _definition_replaced.id _definition_replaced.by 1 '_audit_author.email' 2 '_audit_author_role.role' _alias.definition_id '_pd_proc_info_author_email' _definition.update 2023-06-05 _description.text ; This item is deprecated. Please see _audit_author.email and _audit_author_role.role. The e-mail address of the person who processed the data. If there is more than one person, this will be looped with _pd_proc_info_author.name. ; _name.category_id pd_proc_info_author _name.object_id email _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_pd_proc_info_author.fax _definition.id '_pd_proc_info_author.fax' loop_ _definition_replaced.id _definition_replaced.by 1 '_audit_author.fax' 2 '_audit_author_role.role' _alias.definition_id '_pd_proc_info_author_fax' _definition.update 2023-05-06 _description.text ; This item is deprecated. Please see _audit_author.fax and _audit_author_role.role. The fax number of the person who processed the data. If there is more than one person, this will be looped with _pd_proc_info_author.name. The recommended style is the international dialing prefix, followed by the area code in parentheses, followed by the local number with no spaces. ; _name.category_id pd_proc_info_author _name.object_id fax _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_pd_proc_info_author.name _definition.id '_pd_proc_info_author.name' loop_ _definition_replaced.id _definition_replaced.by 1 '_audit_author.name' 2 '_audit_author_role.role' _alias.definition_id '_pd_proc_info_author_name' _definition.update 2023-06-05 _description.text ; This item is deprecated. Please see _audit_author.name and _audit_author_role.role. The name of the person who processed the data, if different from the person(s) who measured the data set. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). For more than one person use a loop to specify multiple values. ; _name.category_id pd_proc_info_author _name.object_id name _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_pd_proc_info_author.phone _definition.id '_pd_proc_info_author.phone' loop_ _definition_replaced.id _definition_replaced.by 1 '_audit_author.phone' 2 '_audit_author_role.role' _alias.definition_id '_pd_proc_info_author_phone' _definition.update 2023-06-05 _description.text ; This item is deprecated. Please see _audit_author.phone and _audit_author_role.role. The telephone number of the person who processed the data. If there is more than one person, this will be looped with _pd_proc_info_author.name. The recommended style is the international dialing prefix, followed by the area code in parentheses, followed by the local number with no spaces. ; _name.category_id pd_proc_info_author _name.object_id phone _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_PD_PROC_LS _definition.id PD_PROC_LS _definition.scope Category _definition.class Set _definition.update 2025-06-19 _description.text ; This section is used to define parameters relevant to a least-squares fit to a powder diffractogram, using a Rietveld or other full-profile (e.g. Pawley or Le Bail methods) fit. Note that values in this section refer to full-pattern fitting. Use the appropriate items for single-crystal analyses from the core CIF dictionary for structure refinements using diffraction intensities estimated from a powder diffractogram by pattern-decomposition methods. Also note that many entries in the core _refine_ls_ entries may also be useful (for example _refine_ls_shift/su_*). ; _name.category_id PD_GROUP _name.object_id PD_PROC_LS _category_key.name '_pd_proc_ls.diffractogram_id' loop_ _description_example.case _description_example.detail ; _pd_diffractogram.id PATTERN_42 _pd_proc_ls.peak_cutoff 0.0001 _pd_proc_ls.prof_wr_expected 0.12324 _pd_proc_ls.prof_wr_factor 0.15432 _pd_proc_ls.profile_function 'Fundamental parameters' ; ; The PD_PROC_LS information applies to the diffractogram with the id of PATTERN_42. The peak intensities are calculated out to a point where the intensity is 0.0001 times the intensity at the peak maximum, or 0.01%. The value of R~exp~ is 12.324% and R~wp~ is 15.432%. The peak profiles were calculated using fundamental parameters ; ; _pd_proc_ls.diffractogram_id cae4f697-ae84-4e3f-a0c1-4569d60b6191 _pd_proc_ls.peak_cutoff 0.005 _pd_proc_ls.prof_wr_expected 0.0273 _pd_proc_ls.prof_wr_factor 0.0569 _pd_proc_ls.profile_function ; The profiles were calculated using the modified Thompson-Cox-Hastings formulation, where: tch_L = X * tan(\q) + Y / cos(\q) tch_G = (U * tan(\q)^2^ + V * tan(\q) + W + Z / cos(\q)^2^)^1/2^ tch_P = ( tch_G^5^ + 2.69269 * tch_G^4^ * tch_L + 2.42843 * tch_G^3^ * tch_L^2^ + 4.47163 * tch_G^2^ * tch_L^3^ + 0.07842 * tch_G * tch_L^4^ + tch_L^5^ )^1/5^ tch_Q = tch_L / tch_P eta = 1.36603 * tch_Q - 0.47719 * tch_Q^2^ + 0.1116 * tch_Q^3^ The full-width half-maximum of the Lorentzian and Gaussian peaks are given by tch_L and tch_G, respectively. The mixing parameter between the amount of Lorentzian and Gaussian is given by eta. U, W, Y, and Z were fixed at zero. The refined values of V and X were 0.059(2)\% and 0.037(1)\%, respectively. For further details, see J. Appl. Cryst. (1987). 20, 79-83 https://doi.org/10.1107/S0021889887087090 ; ; ; The PD_PROC_LS information applies to the diffractogram identified by the UUID given in _pd_proc_ls.diffractogram_id. The peak intensities are calculated out to a point where the intensity is 0.005 times the intensity at the peak maximum, or 0.5%. The value of R~exp~ is 2.73% and R~wp~ is 5.69%. The peak profiles were calculated using the modified Thompson-Cox-Hastings algorithm, as described, with final refined parameter values given. ; save_ save_pd_proc_ls.background_function _definition.id '_pd_proc_ls.background_function' _alias.definition_id '_pd_proc_ls_background_function' _definition.update 2025-06-21 _description.text ; Description of the background treatment mechanism used to fit the data set. For refinements where the background is computed as a function that is fitted to minimize the difference between the observed and calculated patterns, it is recommended that in addition to a description of the function (e.g. Chebychev polynomial), the actual equation(s) used are included in TeX, or a programming language such as Fortran or C. Include also the values used for the coefficients used in the background function with their s.u.'s. The background values for each data point computed from the function should be specified in _pd_proc.intensity_bkg_calc or _pd_calc.intensity_bkg, depending on if s.u. values are calculated for the bkg values. If background correction is performed using extrapolation from a set of points at fixed locations, these points should be defined using _pd_proc.intensity_bkg_fix, and _pd_proc_ls.background_function should indicate the extrapolation method (linear extrapolation, spline etc.). _pd_proc_ls.background_function should also indicate how the points were determined (automatically, by visual estimation etc.) and whether the values were refined to improve the agreement. The extrapolated background intensity value for each data point should be specified in _pd_proc.intensity_bkg_calc or _pd_calc.intensity_bkg, depending on if s.u. values are calculated for the bkg values. See also PD_BACKGROUND. ; _name.category_id pd_proc_ls _name.object_id background_function _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_pd_proc_ls.diffractogram_id _definition.id '_pd_proc_ls.diffractogram_id' _definition.update 2023-03-26 _description.text ; The diffractogram (see _pd_diffractogram.id) to which the least squares information relates. ; _name.category_id pd_proc_ls _name.object_id diffractogram_id _name.linked_item_id '_pd_diffractogram.id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_pd_proc_ls.peak_cutoff _definition.id '_pd_proc_ls.peak_cutoff' _alias.definition_id '_pd_proc_ls_peak_cutoff' _definition.update 2014-06-20 _description.text ; Describes where peak-intensity computation is discontinued as a fraction of the intensity of the peak at maximum. Thus for a value of 0.005, the tails of a diffraction peak are neglected after the intensity has dropped below 0.5% of the diffraction intensity at the maximum. ; _name.category_id pd_proc_ls _name.object_id peak_cutoff _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_pd_proc_ls.pref_orient_corr _definition.id '_pd_proc_ls.pref_orient_corr' _definition_replaced.id 1 _definition_replaced.by '_pd_pref_orient.special_details' _alias.definition_id '_pd_proc_ls_pref_orient_corr' _definition.update 2023-01-06 _description.text ; DEPRECATED. Use _pd_pref_orient.special_details, or if the correction can be described as a March-Dollase or spherical harmonics correction, use _pd_pref_orient_March_Dollase.* or _pd_pref_orient_spherical_harmonics.*, as appropriate. Description of the preferred-orientation correction if such a correction is used. Omitting this entry implies that no preferred-orientation correction has been used. If a function form is used, it is recommended that the actual equation in TeX, or a programming language, is used to specify the function as well as a giving a description. Include the value(s) used for the correction with s.u.'s. ; _name.category_id pd_proc_ls _name.object_id pref_orient_corr _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_pd_proc_ls.prof_r_factor _definition.id '_pd_proc_ls.prof_R_factor' _alias.definition_id '_pd_proc_ls_prof_R_factor' _definition.update 2022-09-28 _description.text ; _pd_proc_ls.prof_R_factor, often called R~p~, is an unweighted fitness metric for the agreement between the observed and computed diffraction patterns. R~p~ = sum~i~ | I~obs~(i) - I~calc~(i) | / sum~i~ ( I~obs~(i) ) Note that in the above equations, w(i) is the weight for the ith data point (see _pd_proc.ls_weight). I~obs~(i) is the observed intensity for the ith data point, sometimes referred to as y~i~(obs) or y~oi~. (See _pd_meas.counts_total, _pd_meas.intensity_total or _pd_proc.intensity_total.) I~calc~(i) is the computed intensity for the ith data point with background and other corrections applied to match the scale of the observed data set, sometimes referred to as y~i~(calc) or y~ci~. (See _pd_calc.intensity_total.) n is the total number of data points (see _pd_proc.number_of_points) less the number of data points excluded from the refinement. p is the total number of refined parameters. ; _name.category_id pd_proc_ls _name.object_id prof_R_factor _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_pd_proc_ls.prof_wr_expected _definition.id '_pd_proc_ls.prof_wR_expected' _alias.definition_id '_pd_proc_ls_prof_wR_expected' _definition.update 2022-09-28 _description.text ; _pd_proc_ls.prof_wR_expected, sometimes called the theoretical R~wp~ or R~exp~, is a weighted fitness metric for the statistical precision of the data set. For an idealised fit, where all deviations between the observed intensities and those computed from the model are due to statistical fluctuations, the observed R~wp~ should match the expected R factor. In reality, R~wp~ will always be higher than R~exp~. R~exp~ = SQRT { (n - p) / sum~i~ ( w(i) [I~obs~(i)]^2^ ) } Note that in the above equations, w(i) is the weight for the ith data point (see _pd_proc.ls_weight). I~obs~(i) is the observed intensity for the ith data point, sometimes referred to as y~i~(obs) or y~oi~. (See _pd_meas.counts_total, _pd_meas.intensity_total or _pd_proc.intensity_total.) I~calc~(i) is the computed intensity for the ith data point with background and other corrections applied to match the scale of the observed data set, sometimes referred to as y~i~(calc) or y~ci~. (See _pd_calc.intensity_total.) n is the total number of data points (see _pd_proc.number_of_points) less the number of data points excluded from the refinement. p is the total number of refined parameters. ; _name.category_id pd_proc_ls _name.object_id prof_wR_expected _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_pd_proc_ls.prof_wr_factor _definition.id '_pd_proc_ls.prof_wR_factor' _alias.definition_id '_pd_proc_ls_prof_wR_factor' _definition.update 2022-09-28 _description.text ; _pd_proc_ls.prof_wR_factor, often called R~wp~, is a weighted fitness metric for the agreement between the observed and computed diffraction patterns. R~wp~ = SQRT { sum~i~ ( w(i) [ I~obs~(i) - I~calc~(i) ]^2^ ) / sum~i~ ( w(i) [I~obs~(i)]^2^ ) } Note that in the above equations, w(i) is the weight for the ith data point (see _pd_proc.ls_weight). I~obs~(i) is the observed intensity for the ith data point, sometimes referred to as y~i~(obs) or y~oi~. (See _pd_meas.counts_total, _pd_meas.intensity_total or _pd_proc.intensity_total.) I~calc~(i) is the computed intensity for the ith data point with background and other corrections applied to match the scale of the observed data set, sometimes referred to as y~i~(calc) or y~ci~. (See _pd_calc.intensity_total.) n is the total number of data points (see _pd_proc.number_of_points) less the number of data points excluded from the refinement. p is the total number of refined parameters. ; _name.category_id pd_proc_ls _name.object_id prof_wR_factor _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: _units.code none save_ save_pd_proc_ls.profile_function _definition.id '_pd_proc_ls.profile_function' _alias.definition_id '_pd_proc_ls_profile_function' _definition.update 2014-06-20 _description.text ; Description of the profile function used to fit the data set. If a function form is used, it is recommended that the actual equation in TeX, or a programming language, is used to specify the function as well as giving a description. Include the values used for the profile-function coefficients and their s.u.'s. ; _name.category_id pd_proc_ls _name.object_id profile_function _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_pd_proc_ls.special_details _definition.id '_pd_proc_ls.special_details' _alias.definition_id '_pd_proc_ls_special_details' _definition.update 2014-06-20 _description.text ; Additional characterization information relevant to non-routine steps used for refinement of a structural model that cannot be specified elsewhere. ; _name.category_id pd_proc_ls _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_PD_PROC_OVERALL _definition.id PD_PROC_OVERALL _definition.scope Category _definition.class Set _definition.update 2025-06-19 _description.text ; This section contains overall information about the diffraction data set after processing and application of correction terms. If the data set is reprocessed, this section may be replaced. ; _name.category_id PD_GROUP _name.object_id PD_PROC_OVERALL _category_key.name '_pd_proc_overall.diffractogram_id' loop_ _description_example.case _description_example.detail ; _pd_diffractogram.id PATTERN_42 _pd_proc.2theta_range_min 5.00 _pd_proc.2theta_range_max 95.00 _pd_proc.2theta_range_inc 0.02 _pd_proc.number_of_points 4501 loop_ _pd_data.point_id _pd_proc.intensity_total _pd_proc.intensity_total_su 1 1234 23 2 1256 24 #... ; ; The processed diffractogram is in equally-spaced 2θ points, starting at 5.00° 2θ, going up in steps of 0.02°, with the last data point at 95.00° 2θ. In total, there are 4501 data points. ; ; _pd_diffractogram.id PATTERN_43 _pd_proc.info_datetime 2042-12-13T02:37:23Z _pd_proc.info_data_reduction ; Background removed by spline fitting. Kɑ~2~ removed using the built-in function. Pattern smoothed by Fourier methods. Used AnalysisSoftware v15. ; _pd_proc.info_excluded_regions '30-31° due to quartz impurity.' loop_ _pd_data.point_id _pd_meas.2theta_scan _pd_meas.counts_total _pd_proc.intensity_net _pd_proc.ls_weight 1 10.02 1234 36.4 400 2 10.04 1354 35.1 403 # ... 999 29.98 2345 69.2 350 1000 30.00 2369 69.9 0 # ... ; ; The information here applies to the diffractogram with the id 'PATTERN_43'. The data were processed at 2:37 h GMT on the 13th of December 2042. The data were modified as described. The data between 30 and 31° 2θ should be ignored, due to an impurity. AnalysisSoftware v15 was used to carry out the processing. The as-measured data are given along with the processed intensities. The excluded region is also given using _pd_proc.ls_weight. ; save_ save_pd_proc.2theta_range_inc _definition.id '_pd_proc.2theta_range_inc' _alias.definition_id '_pd_proc_2theta_range_inc' _definition.update 2021-11-12 _description.text ; The increment in 2θ diffraction angles in degrees for the measurement of intensities. These may be used in place of the _pd_proc.2theta_corrected values, or in the case of white-beam experiments it will define the fixed 2θ value. ; _name.category_id pd_proc_overall _name.object_id 2theta_range_inc _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range -180.0:180.0 _units.code degrees save_ save_pd_proc.2theta_range_max _definition.id '_pd_proc.2theta_range_max' _alias.definition_id '_pd_proc_2theta_range_max' _definition.update 2014-06-20 _description.text ; The maximum 2θ diffraction angle in degrees for the measurement of intensities. This may be used in place of the _pd_proc.2theta_corrected values, or in the case of white-beam experiments it will define the fixed 2θ value together with _pd_proc.2theta_range_min. ; _name.category_id pd_proc_overall _name.object_id 2theta_range_max _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range -180.0:180.0 _units.code degrees save_ save_pd_proc.2theta_range_min _definition.id '_pd_proc.2theta_range_min' _alias.definition_id '_pd_proc_2theta_range_min' _definition.update 2014-06-20 _description.text ; The minimum 2θ diffraction angle in degrees for the measurement of intensities. This may be used in place of the _pd_proc.2theta_corrected values, or in the case of white-beam experiments they will define the fixed 2θ value together with _pd_proc.2theta_range_max. ; _name.category_id pd_proc_overall _name.object_id 2theta_range_min _type.purpose Number _type.source Derived _type.container Single _type.contents Real _enumeration.range -180.0:180.0 _units.code degrees save_ save_pd_proc.info_data_reduction _definition.id '_pd_proc.info_data_reduction' _alias.definition_id '_pd_proc_info_data_reduction' _definition.update 2014-06-20 _description.text ; Description of the processing steps applied in the data-reduction process (background subtraction, α-2 stripping, smoothing etc.). Include details of the program(s) used etc. ; _name.category_id pd_proc_overall _name.object_id info_data_reduction _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_pd_proc.info_datetime _definition.id '_pd_proc.info_datetime' _alias.definition_id '_pd_proc_info_datetime' _definition.update 2023-01-16 _description.text ; Date and time when the data set was most recently processed. Entries should follow the standard RFC 3339 ABNF format 'yyyy-mm-ddThh:mm:ss{Z|[+-]zz:zz}'. ; _name.category_id pd_proc_overall _name.object_id info_datetime _type.purpose Encode _type.source Assigned _type.container Single _type.contents DateTime loop_ _description_example.case 1990-07-13T14:40:00Z 2042-12-13T02:37:23Z 2005-03-03T12:02:09.17+09:30 2015-10-30T22:45:00-02:00 1912-02-03T11:47:00Z 1979-09-01 save_ save_pd_proc.info_excluded_regions _definition.id '_pd_proc.info_excluded_regions' _alias.definition_id '_pd_proc_info_excluded_regions' _definition.update 2025-06-21 _description.text ; Description of regions in the diffractogram excluded from processing along with a justification of why the data points were not used. To indicate excluded regions in a machine-readble manner, set the requisite values in _pd_proc.ls_weight to 0. ; _name.category_id pd_proc_overall _name.object_id info_excluded_regions _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text _description_example.case '20 to 21 degrees unreliable due to beam dump' save_ save_pd_proc.info_special_details _definition.id '_pd_proc.info_special_details' _alias.definition_id '_pd_proc_info_special_details' _definition.update 2014-06-20 _description.text ; Detailed description of any non-routine processing steps applied due to any irregularities in this particular data set. ; _name.category_id pd_proc_overall _name.object_id info_special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_pd_proc.number_of_points _definition.id '_pd_proc.number_of_points' _alias.definition_id '_pd_proc_number_of_points' _definition.update 2019-09-25 _description.text ; The total number of data points in the processed diffractogram. ; _name.category_id pd_proc_overall _name.object_id number_of_points _type.purpose Number _type.source Derived _type.container Single _type.contents Integer _enumeration.range 1: _units.code none save_ save_pd_proc_overall.diffractogram_id _definition.id '_pd_proc_overall.diffractogram_id' _definition.update 2023-01-12 _description.text ; The diffractogram (see _pd_diffractogram.id) to which the overall processing attributes relate. ; _name.category_id pd_proc_overall _name.object_id diffractogram_id _name.linked_item_id '_pd_diffractogram.id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_PD_QPA_CALIB_FACTOR _definition.id PD_QPA_CALIB_FACTOR _definition.scope Category _definition.class Set _definition.update 2025-06-19 _description.text ; This category gives the value of the calibration constant by which the calculated intensity or scale factor associated with the given phase is divided by in order to allow quantitative phase analysis to be undertaken. Further normalisation may be necessary, and can be indicated. For a description of the quantification methodologies below, and a review on quantitative phase analysis in general, see Chapter 3.9 of International Tables, Vol. H, and references therein. ; _name.category_id PD_GROUP _name.object_id PD_QPA_CALIB_FACTOR _category_key.name '_pd_qpa_calib_factor.phase_id' _description_example.case ; data_phase_A _pd_phase.id PHASE_A _pd_qpa_calib_factor.I_over_Ic 3.26 data_phase_B _pd_phase.id PHASE_B _pd_qpa_calib_factor.I_over_Ic 4.79 data_phase_C _pd_phase.id PHASE_C _pd_qpa_calib_factor.I_over_Ic 1.00 data_diffractogram_block _audit.schema Custom _pd_diffractogram.id UNKNOWN_DIFFRACTOGRAM loop_ _pd_phase_mass.phase_id _pd_phase_mass.percent PHASE_A 52.02(15) PHASE_B 17.90(15) PHASE_C 30.08(14) _pd_qpa_overall.method I/Ic loop_ _pd_qpa_intensity_factor.phase_id _pd_qpa_intensity_factor.value PHASE_A 242.54(81) PHASE_B 122.6(12) PHASE_C 43.02(25) ; _description_example.detail ; A diffraction pattern containing three phases (PHASE_A, PHASE_B, and PHASE_C) has been quantified using the I/Ic specialisation of the RIR algorithm. The I/Ic value for each of the phases is specified by the values of _pd_qpa_calib_factor.I_over_Ic. The intensity factors to which each of the I/Ic values are applied are given by the values of _pd_qpa_intensity_factor.value. The quantification values given by _pd_phase_mass.percent can now be confirmed by following the I/Ic algorithm detailed in _pd_qpa_overall.method. As there are loops containing data names linked to key data names of Set categories (_pd_phase_mass.phase_id and _pd_qpa_intensity_factor.phase_id), the _audit.schema value for the last block must take the value 'Custom' ; save_ save_pd_qpa_calib_factor.absorption_diffraction _definition.id '_pd_qpa_calib_factor.absorption_diffraction' _definition.update 2023-01-22 _description.text ; A absorption-diffraction calibration value associated with the given phase which allows quantitative phase analysis to be undertaken. A description of the associated quantification procedure can be found in the equivalent enumeration in _pd_qpa_overall.method. ; _name.category_id pd_qpa_calib_factor _name.object_id absorption_diffraction _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _units.code none save_ save_pd_qpa_calib_factor.absorption_diffraction_su _definition.id '_pd_qpa_calib_factor.absorption_diffraction_su' _definition.update 2023-01-22 _description.text ; Standard uncertainty of _pd_qpa_calib_factor.absorption_diffraction. ; _name.category_id pd_qpa_calib_factor _name.object_id absorption_diffraction_su _name.linked_item_id '_pd_qpa_calib_factor.absorption_diffraction' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_qpa_calib_factor.ddm _definition.id '_pd_qpa_calib_factor.DDM' _definition.update 2023-01-22 _description.text ; A Direct-Derivation Methodology (DDM) calibration value associated with the given phase which allows quantitative phase analysis to be undertaken. A description of the associated quantification procedure can be found in the equivalent enumeration in _pd_qpa_overall.method. ; _name.category_id pd_qpa_calib_factor _name.object_id DDM _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _units.code none save_ save_pd_qpa_calib_factor.ddm_su _definition.id '_pd_qpa_calib_factor.DDM_su' _definition.update 2023-01-22 _description.text ; Standard uncertainty of _pd_qpa_calib_factor.DDM. ; _name.category_id pd_qpa_calib_factor _name.object_id DDM_su _name.linked_item_id '_pd_qpa_calib_factor.DDM' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_qpa_calib_factor.external_standard _definition.id '_pd_qpa_calib_factor.external_standard' _definition.update 2023-01-22 _description.text ; A external standard calibration value associated with the given phase which allows quantitative phase analysis to be undertaken. If the external standard approach is used, the use of PD_QPA_EXTERNAL_STD data items is preferred. A description of the associated quantification procedure can be found in the equivalent enumeration in _pd_qpa_overall.method. ; _name.category_id pd_qpa_calib_factor _name.object_id external_standard _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _units.code none save_ save_pd_qpa_calib_factor.external_standard_su _definition.id '_pd_qpa_calib_factor.external_standard_su' _definition.update 2023-01-22 _description.text ; Standard uncertainty of _pd_qpa_calib_factor.external_standard. ; _name.category_id pd_qpa_calib_factor _name.object_id external_standard_su _name.linked_item_id '_pd_qpa_calib_factor.external_standard' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_qpa_calib_factor.i_over_ic _definition.id '_pd_qpa_calib_factor.I_over_Ic' _definition.update 2023-01-22 _description.text ; A Reference Intensity Ratio (RIR) calibration value associated with the given phase which allows quantitative phase analysis to be undertaken. This ratio must have been calculated with respect to corundum; for other reference materials, please use _pd_qpa_calib_factor.RIR. A description of the associated quantification procedure can be found in the equivalent enumeration in _pd_qpa_overall.method. ; _name.category_id pd_qpa_calib_factor _name.object_id I_over_Ic _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _units.code none save_ save_pd_qpa_calib_factor.i_over_ic_su _definition.id '_pd_qpa_calib_factor.I_over_Ic_su' _definition.update 2023-01-22 _description.text ; Standard uncertainty of _pd_qpa_calib_factor.I_over_Ic. ; _name.category_id pd_qpa_calib_factor _name.object_id I_over_Ic_su _name.linked_item_id '_pd_qpa_calib_factor.I_over_Ic' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_qpa_calib_factor.other _definition.id '_pd_qpa_calib_factor.other' _definition.update 2023-01-24 _description.text ; A calibration value associated with the given phase which allows quantitative phase analysis to be undertaken. The type of data this value represents must be given in _pd_qpa_calib_factor.special_details. A description of the associated quantification procedure must be given in _pd_qpa_overall.method. When this data item is used in many phases present in the same diffractogram, the person creating the CIF file must ensure that they have consistent definitions. ; _name.category_id pd_qpa_calib_factor _name.object_id other _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _units.code none save_ save_pd_qpa_calib_factor.other_su _definition.id '_pd_qpa_calib_factor.other_su' _definition.update 2023-01-22 _description.text ; Standard uncertainty of _pd_qpa_calib_factor.other. ; _name.category_id pd_qpa_calib_factor _name.object_id other_su _name.linked_item_id '_pd_qpa_calib_factor.other' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_qpa_calib_factor.phase_id _definition.id '_pd_qpa_calib_factor.phase_id' _definition.update 2023-01-15 _description.text ; The phase (see _pd_phase.id) to which the calibration factor applies. ; _name.category_id pd_qpa_calib_factor _name.object_id phase_id _name.linked_item_id '_pd_phase.id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_pd_qpa_calib_factor.ponkcs _definition.id '_pd_qpa_calib_factor.PONKCS' _definition.update 2023-01-22 _description.text ; A PONKCS calibration value associated with the given phase which allows quantitative phase analysis to be undertaken. This value, when coupled with the peak intensities for which it was calibrated, forms a pseudo-ZMV value, and can also be used in quantification with the ZMV algorithm. A description of the associated quantification procedure can be found in the equivalent enumeration in _pd_qpa_overall.method. ; _name.category_id pd_qpa_calib_factor _name.object_id PONKCS _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _units.code none save_ save_pd_qpa_calib_factor.ponkcs_su _definition.id '_pd_qpa_calib_factor.PONKCS_su' _definition.update 2023-01-22 _description.text ; Standard uncertainty of _pd_qpa_calib_factor.PONKCS. ; _name.category_id pd_qpa_calib_factor _name.object_id PONKCS_su _name.linked_item_id '_pd_qpa_calib_factor.PONKCS' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_qpa_calib_factor.rir _definition.id '_pd_qpa_calib_factor.RIR' _definition.update 2023-01-22 _description.text ; A Reference Intensity Ratio (RIR) calibration value associated with the given phase which allows quantitative phase analysis to be undertaken. This ratio must NOT have been calculated with respect to corundum; for RIR values calculated with corundum, please use _pd_qpa_calib_factor.I_over_IC. Details of the reference material against which this RIR was determined should be given in _pd_qpa_calib_factor.special_details. A description of the associated quantification procedure can be found in the equivalent enumeration in _pd_qpa_overall.method. ; _name.category_id pd_qpa_calib_factor _name.object_id RIR _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _units.code none save_ save_pd_qpa_calib_factor.rir_su _definition.id '_pd_qpa_calib_factor.RIR_su' _definition.update 2023-01-22 _description.text ; Standard uncertainty of _pd_qpa_calib_factor.RIR. ; _name.category_id pd_qpa_calib_factor _name.object_id RIR_su _name.linked_item_id '_pd_qpa_calib_factor.RIR' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_qpa_calib_factor.special_details _definition.id '_pd_qpa_calib_factor.special_details' _definition.update 2023-01-15 _description.text ; Description of calibration factor details that require additional detail, or cannot otherwise be recorded using other PD_QPA_CALIB_FACTOR data items. ; _name.category_id pd_qpa_calib_factor _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_pd_qpa_calib_factor.zmv _definition.id '_pd_qpa_calib_factor.ZMV' _definition.update 2023-01-22 _description.text ; A ZMV calibration value associated with the given phase which allows quantitative phase analysis to be undertaken. If this value is not given, please ensure that _cell.volume and either _cell.atomic_mass or the atoms in the unit cell are given in an ATOM_TYPE list, to allow for the correct calculation of ZMV. A description of the associated quantification procedure can be found in the equivalent enumeration in _pd_qpa_overall.method. ; _name.category_id pd_qpa_calib_factor _name.object_id ZMV _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _units.code none save_ save_pd_qpa_calib_factor.zmv_su _definition.id '_pd_qpa_calib_factor.ZMV_su' _definition.update 2023-01-22 _description.text ; Standard uncertainty of _pd_qpa_calib_factor.ZMV. ; _name.category_id pd_qpa_calib_factor _name.object_id ZMV_su _name.linked_item_id '_pd_qpa_calib_factor.ZMV' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_PD_QPA_EXTERNAL_STD _definition.id PD_QPA_EXTERNAL_STD _definition.scope Category _definition.class Set _definition.update 2025-06-20 _description.text ; This category identifies the external diffractogram used for quantitative phase analysis. Quantification by external standard is typically carried out using the O'Connor and Raven algorithm in conjunction with whole-pattern Rietveld modelling, and relies on the determination of the diffractometer constant, K. The use of an external standard allows for the calculation of absolute mass fractions, giving an indication of amorphous content. This method requires the mass attenuation coefficient of the specimen to be measured or calculated. For a review on quantitative phase analysis, see Chapter 3.9 of International Tables, Vol. H, and references therein. ; _name.category_id PD_GROUP _name.object_id PD_QPA_EXTERNAL_STD _category_key.name '_pd_qpa_external_std.diffractogram_id' _description_example.case ; data_ext_std_diffractogram _pd_diffractogram.id THE_REFERENCE _pd_diffractogram.instr_id labmachine loop_ _pd_phase_mass.phase_id _pd_phase_mass.absolute _pd_phase_mass.absolute_su NIST_ALUMINA_676A 99.02 1.11 _pd_qpa_external_std.k_factor 293.36 _pd_char.mass_atten_coef_mu_calc 3159 _pd_qpa_overall.method external_standard data_diffractogram_block _audit.schema Custom _pd_diffractogram.id DIFFRACTOGRAM_2 _pd_diffractogram.instr_id labmachine loop_ _pd_phase_mass.phase_id _pd_phase_mass.original _pd_phase_mass.original_su PHASE_1 42.81 0.56 PHASE_2 14.73 0.24 _pd_char.mass_atten_coef_mu_calc 6940 _pd_qpa_overall.method external_standard ; _description_example.detail ; In the first block, the K factor, or diffractometer constant, is calculated from a diffraction pattern of a previously characterised standard, collected under set conditions; see the _pd_qpa_overall.method enumeration external_standard. In the second block, a diffraction pattern containing two phases (PHASE_1 and PHASE_2) has been quantified using the external standard algorithm after Rietveld refinement. Knowing the instrument id value used to collect the diffractogram of the unknown, the _pd_qpa_external_std.diffractogram_id values can be looked at to find one that has the same instrument id value, and thus the _pd_qpa_external_std.k_factor value can be used to calculate the absolute mass percent of the phases present in the diffractogram. A Custom _audit.schema is required due to looping _pd_phase.id values. ; save_ save_pd_qpa_external_std.diffractogram_id _definition.id '_pd_qpa_external_std.diffractogram_id' _definition.update 2023-01-15 _description.text ; The diffractogram (see _pd_diffractogram.id) which is being used to calculate the diffractometer constant. ; _name.category_id pd_qpa_external_std _name.object_id diffractogram_id _name.linked_item_id '_pd_diffractogram.id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_pd_qpa_external_std.k_factor _definition.id '_pd_qpa_external_std.k_factor' _definition.update 2023-01-06 _description.text ; The value of the diffractometer constant, K, applied to the quantification of the phases present in the given diffractogram. The external standard method is described by O'Connor and Raven. In this method, the absolute mass percent of a phase is given as W~k~ = 100 * s~k~ * M~k~ * V~k~ * μ^*^ / K where W~k~, s~k~, M~k~, & V~k~ are the absolute mass percent, Rietveld scale factor, unit cell mass, and unit cell volume of phase k. μ^*^ is the mass attenuation coefficient of the specimen, and K is the normalising diffractometer constant. O'Connor, B. H., & Raven, M. D. (1988). Application of the Rietveld Refinement Procedure in Assaying Powdered Mixtures. Powder Diffraction, 3(1), 2-6. doi:10.1017/s0885715600013026 ; _name.category_id pd_qpa_external_std _name.object_id k_factor _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _units.code none save_ save_pd_qpa_external_std.k_factor_su _definition.id '_pd_qpa_external_std.k_factor_su' _definition.update 2022-12-01 _description.text ; Standard uncertainty of _pd_qpa_external_std.k_factor. ; _name.category_id pd_qpa_external_std _name.object_id k_factor_su _name.linked_item_id '_pd_qpa_external_std.k_factor' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_qpa_external_std.phase_id _definition.id '_pd_qpa_external_std.phase_id' _definition.update 2022-12-03 _description.text ; The phase (see _pd_phase.id) used as the external standard. ; _name.category_id pd_qpa_external_std _name.object_id phase_id _name.linked_item_id '_pd_phase.id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_pd_qpa_external_std.special_details _definition.id '_pd_qpa_external_std.special_details' _definition.update 2023-01-03 _description.text ; Description of external standard details that cannot otherwise be recorded using other PD_QPA_EXTERNAL_STD data items. ; _name.category_id pd_qpa_external_std _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_PD_QPA_INTENSITY_FACTOR _definition.id PD_QPA_INTENSITY_FACTOR _definition.scope Category _definition.class Loop _definition.update 2023-01-22 _description.text ; This category gives the value of the intensity or scale factor which is divided by the corresponding calibration factor in order to allow quantitative phase analysis to be undertaken. Further normalisation may be necessary, and can be indicated. The supported methodologies are enumerated in _pd_qpa_overall.method. For a review on quantitative phase analysis, see Chapter 3.9 of International Tables, Vol. H, and references therein. ; _name.category_id PD_GROUP _name.object_id PD_QPA_INTENSITY_FACTOR loop_ _category_key.name '_pd_qpa_intensity_factor.diffractogram_id' '_pd_qpa_intensity_factor.phase_id' _description_example.case ; data_phase_A _pd_phase.id PHASE_A _pd_qpa_calib_factor.I_over_Ic 3.26 data_phase_B _pd_phase.id PHASE_B _pd_qpa_calib_factor.I_over_Ic 4.79 data_phase_C _pd_phase.id PHASE_C _pd_qpa_calib_factor.I_over_Ic 1.00 data_diffractogram_block _audit.schema Custom _pd_diffractogram.id UNKNOWN_DIFFRACTOGRAM loop_ _pd_phase_mass.phase_id _pd_phase_mass.percent PHASE_A 52.02(15) PHASE_B 17.90(15) PHASE_C 30.08(14) _pd_qpa_overall.method I/Ic loop_ _pd_qpa_intensity_factor.phase_id _pd_qpa_intensity_factor.value PHASE_A 242.54(81) PHASE_B 122.6(12) PHASE_C 43.02(25) ; _description_example.detail ; A diffraction pattern containing three phases (PHASE_A, PHASE_B, and some PHASE_C) has been quantified using the I_over_Ic specialisation of the RIR algorithm. The I/Ic value for each of the phases is specified by the values of _pd_qpa_calib_factor.I_over_Ic. The intensity factors to which each of the I/Ic values are applied are given by the values of _pd_qpa_intensity_factor.value. The quantification values given by _pd_phase_mass.percent can now be confirmed by following the I/Ic algorithm detailed in _pd_qpa_overall.method. As we are looping data names linked to _pd_phase.id, the _audit.schema is set to Custom. ; save_ save_pd_qpa_intensity_factor.diffractogram_id _definition.id '_pd_qpa_intensity_factor.diffractogram_id' _definition.update 2023-01-15 _description.text ; The diffractogram (see _pd_diffractogram.id) to which the intensity factor relates. ; _name.category_id pd_qpa_intensity_factor _name.object_id diffractogram_id _name.linked_item_id '_pd_diffractogram.id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_pd_qpa_intensity_factor.phase_id _definition.id '_pd_qpa_intensity_factor.phase_id' _definition.update 2023-01-22 _description.text ; The phase (see _pd_phase.id) to which the intensity factor applies. ; _name.category_id pd_qpa_intensity_factor _name.object_id phase_id _name.linked_item_id '_pd_phase.id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_pd_qpa_intensity_factor.value _definition.id '_pd_qpa_intensity_factor.value' _definition.update 2023-01-22 _description.text ; An intensity or scale factor value associated with the given phase and diffractogram, which, when divided by the appropriate calibration value defined in _pd_qpa_calib_factor.*, allows quantitative phase analysis to be undertaken. This value is not, in general, transferable between different program types and versions, as each software package may incorporate different constants or normalisations into their calculations. However, if all values for a given diffractogram are self-consistent, then quantification can be undertaken. A description of the associated quantification procedure can be found in the equivalent enumeration in _pd_qpa_overall.method. ; _name.category_id pd_qpa_intensity_factor _name.object_id value _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _units.code none save_ save_pd_qpa_intensity_factor.value_su _definition.id '_pd_qpa_intensity_factor.value_su' _definition.update 2023-01-22 _description.text ; Standard uncertainty of _pd_qpa_intensity_factor.value. ; _name.category_id pd_qpa_intensity_factor _name.object_id value_su _name.linked_item_id '_pd_qpa_intensity_factor.value' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_PD_QPA_INTERNAL_STD _definition.id PD_QPA_INTERNAL_STD _definition.scope Category _definition.class Set _definition.update 2025-06-19 _description.text ; This category identifies the internal standard used for quantitative phase analysis. Quantification by internal standard can be carried out by a variety of different methods, including the Reference Intensity Ratio or the Hill & Howard algorithm in conjunction with whole-pattern Rietveld modelling. In general, the use of an internal standard converts relative phase mass percentages into absolute mass percentage, allowing determination of the 'unknown' (or 'amorphous', 'noncrystalline', or 'unanalysed') fraction of the specimen. This can be done as W~p~^abs.^ = W~p~^rel.^ * (W~s~^known^ / W~s~^rel.^) where p and s represent the analyte phase and standard phase, respectively, W is the weight fraction, 'abs.' is absolute, 'rel.' is relative, and 'known' is the known addition. Here, W~s~^rel.^ is the relative amount of standard as calculated by the quantification algorithm. For a review on quantitative phase analysis, see Chapter 3.9 of International Tables, Vol. H, and references therein. ; _name.category_id PD_GROUP _name.object_id PD_QPA_INTERNAL_STD loop_ _category_key.name '_pd_qpa_internal_std.diffractogram_id' '_pd_qpa_internal_std.phase_id' _description_example.case ; _audit.schema Custom _pd_diffractogram.id DIFFRACTOGRAM_1 loop_ _pd_phase_mass.phase_id _pd_phase_mass.absolute _pd_phase_mass.absolute_su PHASE_1 42.81 0.56 PHASE_2 14.73 0.24 NIST_ALUMINA_676A 24.76 0.28 _pd_qpa_internal_std.mass_percent 25.000 _pd_qpa_internal_std.mass_percent_su 0.002 _pd_qpa_internal_std.crystallinity_percent 99.02 _pd_qpa_internal_std.crystallinity_percent_su 1.11 _pd_qpa_internal_std.phase_id NIST_ALUMINA_676A _pd_qpa_overall.method ZMV ; _description_example.detail ; A diffraction pattern containing three phases (PHASE_1, PHASE_2, and some NIST SRM676a) has been quantified using the ZMV algorithm after Rietveld refinement. The diffraction pattern was collected from a specimen containing 25.000 ± 0.002 wt% internal standard (i.e. 1 g added to 3 g of unknown to make a specimen with total weight of 4 g). The internal standard is known to be 99.02 ± 1.11 % crystalline, and so the reported value of _pd_phase_mass.absolute for the standard is: 25.000 * 0.9902 = 24.76 wt%. The weight fractions derived from the ZMV algorithm were then scaled as W~p~^absolute^ = W~p~^ZMV^ * (W~s~^known^ / W~s~^ZMV^) where W is the weight percentage, p is the phase, s is the standard 'ZMV' is the weight fraction from the ZMV algorithm, and 'known' is the known addition of standard (_pd_qpa_internal_std.mass_percent). These are the values reported as _pd_phase_mass.absolute. Any difference between the sum of the _pd_phase_mass.absolute values and 100 wt% can be attributed to unanalysed or amorphous phases. The crystal structure of the internal standard is described by the information linked to the _pd_phase.id data item with the value 'NIST_ALUMINA_676A'. ; save_ save_pd_qpa_internal_std.crystallinity_percent _definition.id '_pd_qpa_internal_std.crystallinity_percent' _definition.update 2023-01-23 _description.text ; Per cent crystallinity of the internal standard. Materials are rarely 100% crystalline as the crystal structure at the material's surface is able to relax, and/or contain reaction products. This thin, disordered surface layer can account for several mass percent of the standard, and, as such, can affect any resultant quantification based on the standard. Knowledge of the internal standard crystallinity allows for the known mass addition to be corrected to a crystalline addition, which is the addition being analysed in a diffraction experiment. ; _name.category_id pd_qpa_internal_std _name.object_id crystallinity_percent _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:100.0 _enumeration.default 100.0 _units.code none save_ save_pd_qpa_internal_std.crystallinity_percent_su _definition.id '_pd_qpa_internal_std.crystallinity_percent_su' _definition.update 2023-01-23 _description.text ; Standard uncertainty of _pd_qpa_internal_std.crystallinity_percent. ; _name.category_id pd_qpa_internal_std _name.object_id crystallinity_percent_su _name.linked_item_id '_pd_qpa_internal_std.crystallinity_percent' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_qpa_internal_std.diffractogram_id _definition.id '_pd_qpa_internal_std.diffractogram_id' _definition.update 2023-02-02 _description.text ; A diffractogram ID code (see _pd_diffractogram.id) identifying the diffractogram to which the internal standard relates. The diffractogram will be identified by a _pd_diffractogram.id code matching the code in _pd_qpa_overall.diffractogram_id. ; _name.category_id pd_qpa_internal_std _name.object_id diffractogram_id _name.linked_item_id '_pd_diffractogram.id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_pd_qpa_internal_std.mass_percent _definition.id '_pd_qpa_internal_std.mass_percent' _alias.definition_id '_pd_calib_std_internal_mass_%' _definition.update 2023-01-16 _description.text ; Per cent presence of the internal standard expressed as 100 times the mass of standard added divided by the sum of the mass of standard added and the original sample mass. This value does not take into account the crystallinity of the internal standard. That is, if 1 g of a 90% crystalline internal standard is added to 3 g of sample, the _pd_qpa_internal_std.mass_percent is 25%. ; _name.category_id pd_qpa_internal_std _name.object_id mass_percent _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0:100.0 _units.code none save_ save_pd_qpa_internal_std.mass_percent_su _definition.id '_pd_qpa_internal_std.mass_percent_su' _definition.update 2023-01-16 _description.text ; Standard uncertainty of _pd_qpa_internal_std.mass_percent. ; _name.category_id pd_qpa_internal_std _name.object_id mass_percent_su _name.linked_item_id '_pd_qpa_internal_std.mass_percent' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] save_ save_pd_qpa_internal_std.phase_id _definition.id '_pd_qpa_internal_std.phase_id' _definition.update 2023-01-16 _description.text ; The phase (see _pd_phase.id) used as the internal standard. ; _name.category_id pd_qpa_internal_std _name.object_id phase_id _name.linked_item_id '_pd_phase.id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_pd_qpa_internal_std.special_details _definition.id '_pd_qpa_internal_std.special_details' _definition.update 2023-01-16 _description.text ; Description of internal standard details that cannot otherwise be recorded using other PD_QPA_INTERNAL_STD data items ; _name.category_id pd_qpa_internal_std _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_PD_QPA_OVERALL _definition.id PD_QPA_OVERALL _definition.scope Category _definition.class Set _definition.update 2023-02-06 _description.text ; This category gives the overall information about the quantitative phase analysis methodology applied to a given diffractogram. For a review on quantitative phase analysis, see Chapter 3.9 of International Tables, Vol. H, and references therein. ; _name.category_id PD_GROUP _name.object_id PD_QPA_OVERALL _category_key.name '_pd_qpa_overall.diffractogram_id' save_ save_pd_qpa_overall.diffractogram_id _definition.id '_pd_qpa_overall.diffractogram_id' _definition.update 2023-01-16 _description.text ; A diffractogram ID code (see _pd_diffractogram.id) identifying the diffractogram to which the quantitative phase analysis information relates. The diffractogram will be identified by a _pd_diffractogram.id code matching the code in _pd_qpa_overall.diffractogram_id. ; _name.category_id pd_qpa_overall _name.object_id diffractogram_id _name.linked_item_id '_pd_diffractogram.id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_pd_qpa_overall.method _definition.id '_pd_qpa_overall.method' _definition.update 2023-11-12 _description.text ; The type of quantification method applied to the given diffractogram. This data item allows the origin of the values of _pd_phase_mass.percent to be determined. Additionally, it allows for the proper interpretation of any _pd_qpa_calib_factor.* value that is given. If 'other' is chosen, further information must be given in _pd_qpa_overall.special_details ; _name.category_id pd_qpa_overall _name.object_id method _type.purpose State _type.source Recorded _type.container Single _type.contents Code loop_ _enumeration_set.state _enumeration_set.detail absorption_diffraction ; Quantitative phase analysis was undertaken following the absorption-diffraction methodology [1]. The absolute weight fraction of phase p, W~p~, is given by W~p~ = [I~p~ / C~p~] * μ^*^~m~ where I~p~ is the intensity of the analyte peak, μ^*^~m~ is the mass absorption coefficient of the entire specimen, and C~p~ is a previously determined calibration constant which depends on the data collection conditions and the nature of the phase being calibrated. Intensities from unknown specimens must be collected under the same conditions as the calibration was determined, or normalised to match. _pd_char.mass_atten_coef_mu_calc or _pd_char.mass_atten_coef_mu_meas must be given for the specimen in each diffractogram. The values utilised for I~p~ and C~p~ can be recorded using _pd_qpa_intensity_factor.value and _pd_qpa_calib_factor.absorption_diffraction, respectively. [1] Klug, H.P. & Alexander, L.E. (1974). X-Ray Diffraction Procedures: For Polycrystalline and Amorphous Materials. New York: Wiley. pp. 532-534. ; DDM ; Quantitative phase analysis was undertaken following the Direct Derivation Method [1-6]. The relative weight fraction of phase p, W~p~, is given by W~p~ = (I~p~ / C~p~) / Sum(I~k~ / C~k~, k=1:P) where I~p~ is the integrated, Lp-normalised intensity of the analyte phase over the entire diffractogram. The sum is taken over all phases present. C~p~ is given by C~p~ = (1/M~p~) * Sum(n~i,p~^2^, i=1:N~p~) where M~p~ is the chemical formula weight of phase p, n~i,p~ is the number of electrons belonging to the i^th^ atom of phase p, and N~p~ is the number of atoms in the formula unit of phase p. The values utilised for I~p~ and C~p~ can be recorded using _pd_qpa_intensity_factor.value and _pd_qpa_calib_factor.DDM, respectively. If an internal standard, s, is present with a known addition, the relative weight fractions can be converted to absolute weight fractions by W~p~^absolute^ = W~p~^relative^ * (W~s~^known^ / W~s~^relative^) Any difference between the sum of the individual phase weight percentages and 100 wt% can be attributed to unanalysed or amorphous phases. [1] Toraya, H. (2016). J. Appl. Crystallogr. 49, 1508-1516. [2] Toraya, H. (2017). J. Appl. Crystallogr. 50, 820-829. [3] Toraya, H. (2017). J. Appl. Crystallogr. 50, 665-665. [4] Toraya, H. (2018). J. Appl. Crystallogr. 51, 446-455. [5] Toraya, H. (2019). J. Appl. Crystallogr. 52, 520-531. [6] Toraya, H. & Omote, K. (2019). J. Appl. Crystallogr. 52, 13-22. ; external_standard ; Quantitative phase analysis was undertaken following the external standard methodology [1] to quantify absolute phase fractions taken from Rietveld [2] refinements. The absolute weight fraction of phase p, W~p~, is given by W~p~ = [I~p~ / C~p~] * μ^*^~m~ where I~p~ = S~p~/K, where S~p~ is the Rietveld scale factor of the analyte phase and K is a previously determined diffractometer constant. μ^*^~m~ is the mass absorption coefficient of the entire specimen. C~p~ is given as C~p~ = 1 /(Z * M * V)~p~ where Z is the number of formula units per unit cell, M is the chemical formula weight, and V is the volume of the unit cell, all of phase p. _pd_char.mass_atten_coef_mu_calc or _pd_char.mass_atten_coef_mu_meas must be given for the specimen in each diffractogram. The values utilised for I~p~ and C~p~ can be recorded using _pd_qpa_intensity_factor.value and _pd_qpa_calib_factor.external_standard, respectively, however, data items from the PD_QPA_EXTERNAL_STD category should be preferentially used. [1] O'Connor, B. H. & Raven, M. D. (1988). Powder Diffr. 3, 2-6. [2] Rietveld, H. M. (1969). J. Appl. Crystallogr. 2, 65-71. ; I/Ic ; A Reference Intensity Ratio (RIR) in the specific case where the RIR value was determined using corundum (α-alumina) as the standard, and the mass ratio of the standard and analyte phases was 50:50. For a description of the RIR methodology, see the entry for the 'RIR'. The values utilised for I~p~ and C~p~ can be recorded using _pd_qpa_intensity_factor.value and _pd_qpa_calib_factor.I_over_Ic, respectively. ; PONKCS ; Quantitative phase analysis was undertaken following the Partial Or No Known Crystal Structure methodology [1]. The relative weight fraction of phase p, W~p~, is given by W~p~ = (S~p~ / C~p~) / Sum(S~k~ / C~k~, k=1:P) where S~p~ is the Rietveld scale factor of the analyte phase. The sum is taken over all phases present, and C~p~ = (W~s~/W~p~) * (S~p~/S~s~) * (1/(ZMV)~s~) where W is the weight fraction, S is the Rietveld scale factor, Z is the number of formula units per unit cell, M is the chemical formula weight, and V is the volume of the unit cell. The subscript p denotes the analyte phase, and s denotes the standard phase. The intensities of the peaks assigned to the PONKCS phase, when taken in combination with C~p~, act as pseudo-F_squared values. Because of this, once a particular phase has been calibrated, it's value of C~p~ is consistent with ZMV values and can be used in conjunction with the ZMV algorithm with normal, crystalline phases to quantify relative phase fractions in mixtures containing this phase. If any phase in an analysis of a diffractogram uses the PONKCS approach, the entire quantification is to be marked as 'PONKCS', and all phases should define _pd_qpa_calib_factor.ponkcs. The values utilised for I~p~ and C~p~ can be recorded using _pd_qpa_intensity_factor.value and _pd_qpa_calib_factor.PONKCS, respectively. If an internal standard, s, is present with a known addition, the relative weight fractions can be converted to absolute weight fractions by W~p~^absolute^ = W~p~^relative^ * (W~s~^known^ / W~s~^relative^) Any difference between the sum of the individual phase weight percentages and 100 wt% can be attributed to unanalysed or amorphous phases. [1] Scarlett, N.V.Y. & Madsen, I.C. (2006). Powder Diffr. 21, 278-284. ; RIR ; For an RIR value made with reference to corundum, see the state 'I/Ic'. Quantitative phase analysis was undertaken following the Reference Intensity Ratio methodology [1]. The method of determining the RIR value, and the particular standard against which it was calculated should be given in the _pd_qpa_calib_factor.special_details for each phase. The relative weight fraction of phase p, W~p~, is given by W~p~ = [I~p~ / C~p~] / Sum[I~k~ / C~k~, k=1:P] where I~p~=I~p~^'^/I~p,rel~, where I~p~^'^ is the intensity of the analyte peak of phase p and I~P,rel~ is the intensity ratio between the analyte peak and the most intense peak for phase p. The sum is taken over all phases present in the specimen. C~p~ is the reference intensity ratio for phase p, must be pre-calculated with a known, crystalline internal standard, as C~p~ = (W~s~/W~p~) * (I~p~^'^/I~s~^'^) * (I~s,rel~/(I~p,rel~) The values utilised for I~p~ and C~p~ can be recorded using _pd_qpa_intensity_factor.value and _pd_qpa_calib_factor.RIR, respectively. If an internal standard, s, is present with a known addition, the relative weight fractions can be converted to absolute weight fractions by W~p~^absolute^ = W~p~^relative^ * (W~s~^known^ / W~s~^relative^) Any difference between the sum of the individual phase weight percentages and 100 wt% can be attributed to unanalysed or amorphous phases. [1] Snyder, R. L. (1992). Powder Diffr. 7, 186-192. ; ZMV ; Quantitative phase analysis was undertaken following the ZMV algorithm [1-2] in conjunction with Rietveld [3] refinements. The relative weight fraction of phase p, W~p~, is given by W~p~ = (S~p~ / C~p~) / Sum(S~k~ / C~k~, k=1:P) where S~p~ is the Rietveld scale factor of the analyte phase. The sum is taken over all phases present, and C~p~ = 1/(Z * M * V)~p~ where Z is the number of formula units per unit cell, M is the chemical formula weight, and V is the volume of the unit cell, all of phase p. The values utilised for I~p~ and C~p~ can be recorded using _pd_qpa_intensity_factor.value and _pd_qpa_calib_factor.ZMV, respectively. If an internal standard, s, is present with a known addition, the relative weight fractions can be converted to absolute weight fractions by W~p~^absolute^ = W~p~^relative^ * (W~s~^known^ / W~s~^relative^) Any difference between the sum of the individual phase weight percentages and 100 wt% can be attributed to unanalysed or amorphous phases. [1] Hill,R.J. & Howard, C.J. (1987). J. Appl. Crystallogr. 20, 467-474. [1] Bish,D.L. & Howard, S.A. (1988). J. Appl. Crystallogr. 21, 86-91. [2] Rietveld, H. M. (1969). J. Appl. Crystallogr. 2, 65-71. ; other ; Please give details in _pd_qpa_overall.special_details. ; save_ save_pd_qpa_overall.special_details _definition.id '_pd_qpa_overall.special_details' _definition.update 2023-01-16 _description.text ; Description of overall QPA details that require additional detail, or cannot otherwise be recorded using other PD_QPA_OVERALL data items. ; _name.category_id pd_qpa_overall _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_PD_SPEC _definition.id PD_SPEC _definition.scope Category _definition.class Set _definition.update 2025-06-19 _description.text ; This section contains information about the specimen used for measurement of the diffraction data set. 'Specimen', 'sample', and 'material' have specific meanings, and sometimes cannot be specifically delineated. The 'specimen' is the artefact placed into the beam from which the diffraction measurement is taken, and is described in PD_SPEC. The specimen is made from the 'sample', which can have information specified in PD_PREP. The sample is drawn from a 'material', which may exist in an actual or idealised sense, which can have information specified in PD_CHAR. For example: the material might be BaTiO3, the sample might be a specific batch from a specific manufacturer, and the specimen is the material taken from the bottle and placed in the instrument. ; _name.category_id PD_GROUP _name.object_id PD_SPEC _category_key.name '_pd_spec.id' _description_example.case ; _pd_spec.prep_id ABC123_main _pd_spec.id ABC123_03 _pd_spec.description 'Iron ore from FeOre Inc. ID number ABC123' _pd_spec.mount_mode reflection _pd_spec.mounting 'back-packed powder pellet' _pd_spec.orientation horizontal _pd_spec.preparation ; 50 g of received sample was homogenised and cone-and-quartered to obtain a 3 g split. 1 g of ɑ-alumina was added as an internal standard. The specimen was micronised for 15 min with 15 ml of ethanol and dried at 45 °C. The resulting powder was backpressed into a holder with a semi-automated press. ; _pd_spec.shape flat_sheet _pd_spec.size_axial 25.0 _pd_spec.size_equat 25.0 _pd_spec.size_thick 3.5 ; _description_example.detail ; A specimen of iron ore, from FeOre Inc., with an added internal standard was prepared for analysis. The sample from which the specimen was prepared is identified by a _pd_prep.id value of "ABC123_main". The data were collected in reflection on an instrument where the incident and diffracted beams are vertical. The specimen is flat, and is 25.0 x 25.0 mm, or it could be inferred to be 25 mm diameter. The specimen was prepared as described. ; save_ save_pd_spec.description _definition.id '_pd_spec.description' _alias.definition_id '_pd_spec_description' _definition.update 2014-06-20 _description.text ; A description of the specimen, such as the source of the specimen, identification of standards, mixtures etc. ; _name.category_id pd_spec _name.object_id description _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_pd_spec.id _definition.id '_pd_spec.id' _definition.update 2023-03-25 _description.text ; Arbitrary label identifying a powder diffraction specimen. ; _name.category_id pd_spec _name.object_id id _type.purpose Key _type.source Assigned _type.container Single _type.contents Text save_ save_pd_spec.mount_mode _definition.id '_pd_spec.mount_mode' _alias.definition_id '_pd_spec_mount_mode' _definition.update 2014-06-20 _description.text ; A code describing the beam path through the specimen. ; _name.category_id pd_spec _name.object_id mount_mode _type.purpose Encode _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state reflection transmission save_ save_pd_spec.mounting _definition.id '_pd_spec.mounting' _alias.definition_id '_pd_spec_mounting' _definition.update 2014-06-20 _description.text ; A description of how the specimen is mounted. ; _name.category_id pd_spec _name.object_id mounting _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'vanadium can with He exchange gas' 'quartz capillary' 'packed powder pellet' 'drifted powder on off-cut Si' 'drifted powder on Kapton film' save_ save_pd_spec.orientation _definition.id '_pd_spec.orientation' _alias.definition_id '_pd_spec_orientation' _definition.update 2014-06-20 _description.text ; The orientation of the ω (θ) and 2θ axis. Note that this axis is parallel to the specimen axial axis and perpendicular to the plane containing the incident and scattered beams. Thus for a horizontal orientation, scattering measurements are made in a plane perpendicular to the ground (the 2θ axis is parallel to the ground); for vertical orientation, scattering measurements are made in a plane parallel with the ground (the 2θ axis is perpendicular to the ground). 'Both' is appropriate for experiments where measurements are made in both planes, for example using two-dimensional detectors. ; _name.category_id pd_spec _name.object_id orientation _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state horizontal vertical both save_ save_pd_spec.prep_id _definition.id '_pd_spec.prep_id' _definition.update 2023-06-04 _description.text ; The identifier for the sample from which this specimen was taken. ; _name.category_id pd_spec _name.object_id prep_id _name.linked_item_id '_pd_prep.id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_pd_spec.preparation _definition.id '_pd_spec.preparation' _alias.definition_id '_pd_spec_preparation' _definition.update 2014-06-20 _description.text ; A description of the preparation steps for producing the diffraction specimen from the sample. Include any procedures related to grinding, sieving, spray drying etc. For information relevant to how the sample is synthesized, use the PD_PREP entries. ; _name.category_id pd_spec _name.object_id preparation _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text loop_ _description_example.case 'wet grinding in acetone' 'sieved through a 44 micron (325 mesh/inch) sieve' 'spray dried in water with 1% clay' save_ save_pd_spec.shape _definition.id '_pd_spec.shape' _alias.definition_id '_pd_spec_shape' _definition.update 2014-06-20 _description.text ; A code describing the specimen shape. ; _name.category_id pd_spec _name.object_id shape _type.purpose State _type.source Assigned _type.container Single _type.contents Code loop_ _enumeration_set.state cylinder flat_sheet irregular save_ save_pd_spec.size_axial _definition.id '_pd_spec.size_axial' _alias.definition_id '_pd_spec_size_axial' _definition.update 2017-10-18 _description.text ; The size of the specimen in three mutually perpendicular directions in millimetres. The perpendicular to the plane containing the incident and scattered beam is the *_axial direction. In transmission geometry, the scattering vector is parallel to *_equat and in reflection geometry the scattering vector is parallel to *_thick. ; _name.category_id pd_spec _name.object_id size_axial _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_pd_spec.size_equat _definition.id '_pd_spec.size_equat' _alias.definition_id '_pd_spec_size_equat' _definition.update 2017-10-18 _description.text ; The size of the specimen in three mutually perpendicular directions in millimetres. The perpendicular to the plane containing the incident and scattered beam is the *_axial direction. In transmission geometry, the scattering vector is parallel to *_equat and in reflection geometry the scattering vector is parallel to *_thick. ; _name.category_id pd_spec _name.object_id size_equat _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_pd_spec.size_thick _definition.id '_pd_spec.size_thick' _alias.definition_id '_pd_spec_size_thick' _definition.update 2017-10-18 _description.text ; The size of the specimen in three mutually perpendicular directions in millimetres. The perpendicular to the plane containing the incident and scattered beam is the *_axial direction. In transmission geometry, the scattering vector is parallel to *_equat and in reflection geometry the scattering vector is parallel to *_thick. ; _name.category_id pd_spec _name.object_id size_thick _type.purpose Number _type.source Recorded _type.container Single _type.contents Real _enumeration.range 0.0: _units.code millimetres save_ save_pd_spec.special_details _definition.id '_pd_spec.special_details' _alias.definition_id '_pd_spec_special_details' _definition.update 2014-06-20 _description.text ; Descriptive information about the specimen that cannot be included in other data items. ; _name.category_id pd_spec _name.object_id special_details _type.purpose Describe _type.source Recorded _type.container Single _type.contents Text save_ save_REFLN _definition.id REFLN _definition.scope Category _definition.class Loop _definition.update 2016-11-09 _description.text ; The CATEGORY of data items used to describe the reflection data used in the refinement of one or more crystallographic phases. ; _name.category_id DIFFRACTION _name.object_id REFLN loop_ _category_key.name '_refln.id' '_pd_refln.phase_id' '_refln.diffractogram_id' save_ save_pd_refln.peak_id _definition.id '_pd_refln.peak_id' _alias.definition_id '_pd_refln_peak_id' _definition.update 2014-06-20 _description.text ; Code which identifies the powder diffraction peak that contains the current reflection. This code must match a _pd_peak.id code. ; _name.category_id refln _name.object_id peak_id _name.linked_item_id '_pd_peak.id' _type.purpose Link _type.source Assigned _type.container Single _type.contents Code save_ save_pd_refln.peak_overall_id _definition.id '_pd_refln.peak_overall_id' _definition.update 2023-04-13 _description.text ; A code linking to general information about peak description and determination for the reflection peaks. ; _name.category_id refln _name.object_id peak_overall_id _name.linked_item_id '_pd_peak_overall.id' _type.purpose Link _type.source Assigned _type.container Single _type.contents Code save_ save_pd_refln.phase_id _definition.id '_pd_refln.phase_id' _alias.definition_id '_pd_refln_phase_id' _definition.update 2016-11-09 _description.text ; A code which identifies the particular phase to which this reflection belongs. ; _name.category_id refln _name.object_id phase_id _name.linked_item_id '_pd_phase.id' _type.purpose Link _type.source Assigned _type.container Single _type.contents Text save_ save_refln.diffractogram_id _definition.id '_refln.diffractogram_id' _definition.update 2025-05-23 _description.text ; The diffractogram to which the reflection list relates. ; _name.category_id refln _name.object_id diffractogram_id _name.linked_item_id '_pd_diffractogram.id' _type.purpose Link _type.source Related _type.container Single _type.contents Text save_ save_refln.f_complex _definition.id '_refln.F_complex' _alias.definition_id '_refln_F_complex' _definition.update 2025-05-22 _description.text ; The structure factor vector for the reflection calculated from the atom site data for the phase given by phase_id. ; _name.category_id refln _name.object_id F_complex _type.purpose Measurand _type.source Derived _type.container Single _type.contents Complex _method.purpose Definition _method.expression ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometres" Else If (_diffrn_radiation.probe == "electron") _units.code = "volts" Else _units.code = "electrons" ; save_ save_refln.f_squared_meas _definition.id '_refln.F_squared_meas' _alias.definition_id '_refln_F_squared_meas' _definition.update 2025-05-22 _description.text ; The structure factor amplitude for the reflection derived by partitioning the background-subtracted observed intensity _pd_proc.intensity_net between reflections in the same proportion as those reflections contribute to the corresponding background-free calculated point in _pd_calc.intensity_net ; _name.category_id refln _name.object_id F_squared_meas _type.purpose Measurand _type.source Derived _type.container Single _type.contents Real _method.purpose Definition _method.expression ; If (_diffrn_radiation.probe == "neutron") _units.code = "femtometre_squared" Else If (_diffrn_radiation.probe == "electron") _units.code = "volt_squared" Else _units.code = "electron_squared" ; save_ save_refln.wavelength_id _definition.id '_refln.wavelength_id' loop_ _alias.definition_id _alias.deprecation_date '_refln_wavelength_id' . '_pd_refln.wavelength_id' 2021-12-06 '_pd_refln_wavelength_id' 2021-12-06 _definition.update 2025-05-21 _description.text ; _pd_refln.wavelength_id is DEPRECATED. _refln.wavelength_id should be used instead. ; _name.category_id refln _name.object_id wavelength_id _name.linked_item_id '_diffrn_radiation_wavelength.id' _type.purpose Link _type.source Related _type.container Single _type.contents Word save_ save_structure.phase_id _definition.id '_structure.phase_id' _definition.update 2025-08-04 _description.text ; A code which identifies the powder phase to which this structure relates. ; _name.category_id structure _name.object_id phase_id _name.linked_item_id '_pd_phase.id' _type.purpose Link _type.source Assigned _type.container Single _type.contents Text save_ loop_ _dictionary_audit.version _dictionary_audit.date _dictionary_audit.revision 2.0.1 2014-06-20 ; Initial conversion to DDLm (Syd Hall) ; 2.0.2 2016-10-21 ; Substantial edits to conform to current DDLm, CIF2 syntax and intended DDL1 usage (James Hester). ; 2.0.3 2016-11-03 ; Removed pd_refln category and pd_refln.phase_id, remaining datanames assigned to core REFLN category (James Hester). ; 2.1.0 2016-11-09 ; Changed PD_PHASE to Set category. Multiple phases are now covered by an extension dictionary. (James Hester) ; 2.2.0 2016-11-12 ; Added _pd_calib_offset.detector_id to allow for per-detector 2 theta offsets (James Hester) ; 2.3.0 2017-01-26 ; Returned pd_phase and pd_refln.phase_id to dictionary after acceptance of _dictionary.formalism mechanism. Set _dictionary.formalism to 'powder'. ; 2.4.0 2017-04-05 ; Added definition for _refln.F_meas after consultation with PD DMG. (James Hester) ; 2.4.1 2021-12-06 ; Changed the content type of multiple data items from 'Count' to 'Integer' and assigned the appropriate enumeration range if needed. Corrected the object id of the _pd_proc.2theta_range_inc data item. Deprecated _pd_refln.wavelength_id after consultation with PDDMG. ; 2.5.0 2025-12-10 ; ## Retain above version number and increment date until final ## release Added mass absorption coefficient and improved absorption definitions. Added missing su definitions. Corrected datetime examples to proper RFC3339 compliance. Added pd_calib_d_to_tof. Corrected a typo in the PD_CALIB_D_TO_TOF category description. Add PD_DIFFRACTOGRAM category and linked data names. Added PD_CALC_COMPONENT and related data names. Updated many datanames from Number to Measurand. Made PD_BLOCK a Loop category. Created PD_PREF_ORIENT_MARCH_DOLLASE and PD_PREF_ORIENT_SPHERICAL_HARMONICS to record preferred orientation corrections. Updated intensity/count definitions in PD_CALC, PD_MEAS, and PD_PROC. Updated descriptions of _pd_meas.counts, _pd_meas.intensity_background, _pd_meas.intensity_container, and _pd_meas.intensity_monitor. Removed enumeration range for _pd_proc.intensity_net. Added ability to record detector circle radius, both fixed and varying by measurement point. Updated many datanames from Number to Measurand. Made PD_PHASE a Set category. Created PD_QPA_EXTERNAL_STD and PD_QPA_INTERNAL_STD to record quantitative phase analysis by the external and internal standard approaches. Changed _pd_meas.step_count_time and _pd_meas.time_of_flight from Integer to Real. Created PD_BACKGROUND. Update definitions of _pd_phase.name, _pd_qpa_ext_std.phase_name, and _pd_qpa_int_std.phase_name to better represent their contents. Created PD_AMORPHOUS. Deprecate _pd_calib.std_internal_mass_percent and _pd_calib.std_internal_mass_percent_su. Added phase_id and diffractogram_id to PD_PREF_ORIENT_MARCH_DOLLASE and PD_PREF_ORIENT_SPHERICAL_HARMONICS. Updated data items to hold block ID values to be of type Link, and to link them formally to _pd_block.id Added _pd_phase.id and/or _pd_diffractogram.id-linked data items to PD_CALC_OVERALL, PD_CALIB_D_TO_TOF, PD_INSTR, PD_MEAS_INFO_AUTHOR, PD_MEAS_OVERALL, PD_PREF_ORIENT, PD_PROC_INFO_AUTHOR, PD_PROC_OVERALL, PD_SPEC Created PD_QPA_OVERALL to record details about the overall quantitative phase analysis method. Update description of _pd_proc.info_datetime to maintain consistency with its Set category. Renamed _pd_char.mass_atten_coef_mu_obs to _pd_char.mass_atten_coef_mu_meas. Created PD_CALIB_XCOORD and PD_CALIB_XCOORD_OVERALL Updated _pd_phase.name Created PD_CALIB_DETECTED_INTENSITY Created PD_CALIB_INCIDENT_INTENSITY Created PD_CALIB_WAVELENGTH Updated _pd_phase.name. Created PD_QPA_INTENSITY_FACTOR. Updated description of _pd_calibration.conversion_eqn. Updated descriptions of PD_CHAR, PD_PREP, and PD_SPEC to clarify differences between 'specimen', 'sample', and 'material'. Updated some data item descriptions to maintain a consistent nomenclature. Updated description of _pd_proc.wavelength. Remove '_pd_phase_mass_percent' as an alias for '_pd_phase_mass.percent'. Added _pd_spec.id and _pd_diffractogram.spec_id. Added _pd_proc_ls.diffractogram_id Added _pd_peak_overall.id. Added child data names of _pd_peak_overall.id to PD_AMORPHOUS, PD_BACKGROUND, and REFLN. Created category keys for PD_CHAR and PD_PREP. Added link keys to join PD_CHAR to PD_PREP, and PD_PREP to PD_SPEC. Deprecated PD_CALIB, PD_CALIB_OFFSET, and PD_CALIB_STD. Deprecated PD_MEAS_INFO_AUTHOR and PD_PROC_INFO_AUTHOR in favour of AUDIT_AUTHOR and AUDIT_AUTHOR_ROLE. Add _pd_peak.diffractogram_id. Altered PD_CALIB_INCIDENT_INTENSITY to be a Set category. Redefined _pd_meas.detector_id in terms of _pd_instr_detector.id. Linked all _pd_*.detector_id data names to _pd_instr_detector.id. Switch to using multiblock dictionary as base dictionary. Converted all 'Array' and 'Matrix'-type data items to be 'List', except _pd_pref_orient_march_dollase.hkl. Change units of _pd_calib_incident_intensity.incident_* to counts_per_second and per_second. Clarified description of _pd_meas.rocking_angle. Changed the _type.source attribute of all SU data items to 'Related'. Added _pd_diffractogram.diffrn_id. Updated the CIF_CORE dictionary import statement with the new Head category name. Deprecated PD_BLOCK, PD_BLOCK_DIFFRACTOGRAM, PD_PHASE_BLOCK, and all related data items in favour of PD_PHASE and PD_DIFFRACTOGRAM. Explicitly deprecated the _pd_refln.wavelength_id and _pd_refln_wavelength_id aliases. Set DDL conformance to version 4.2.0. Removed default values of _refln.f_complex and _refln.f_squared_meas. Added child key data name of _pd_diffractogram.id to refln category. Update refln category keys to match core. Added children of _pd_phase.id as key data names of CHEMICAL_* categories. Added _pd_phase_mass.absolute and *.original to record absolute mass percentages of phases. Clarified that *.percent was for relative mass percentages only. Updated descriptions of data items linked to _pd_data.point_id to clarify that identical values refer to the same data point in each disparate loop; they cannot be assigned values independently. Added _pd_instr_detector.instr_id Added examples to PD_CALC_OVERALL, PD_CALIB_INCIDENT_INTENSITY, PD_CHAR, PD_DIFFRACTOGRAM, PD_INSTR, PD_INSTR_DETECTOR, PD_MEAS_OVERALL, PD_PEAK, _pd_phase.id, PD_PHASE_MASS, PD_PREP, PD_PROC_LS, PD_PROC_OVERALL, PD_QPA_CALIB_FACTOR, PD_QPA_INTENSITY_FACTOR, PD_QPA_INTERNAL_STD, PD_SPEC. Add _pd_peak.peak_overall_id. Created _pd_calc.intensity_bkg and updated description of _pd_proc.intensity_bkg_calc. Enhanced description of _pd_proc.info_excluded_region. PD_CALIB_WAVELENGTH removed. _diffrn_radiation_wavelength.phase_id and _diffrn_radiation_wavelength.diffractogram_id added to record the source of a refined wavelength value. _diffrn_radiation_wavelength.special_details added to record information about the wavelength. Added _pd_meas_overall.step_count_time Update PD_CALIBRATION with _pd_calibration.diffractogram_id and new key, _pd_calibration.id. Update PD_DIFFRACTOGRAM to link to the imgCIF scan from which the diffractogram was created. Removed _pd_calib_detected_intensity.id as data item and category key of PD_CALIB_DETECTED_INTENSITY. Update PD_INSTR and PD_INSTR_DETECTOR descriptions. Added _pd_instr.radiation_id and _pd_instr_detector.instr_id. Descriptions of PD_DATA, PD_CALC, PD_MEAS, and PD_PROC updated to make explicit that they can only represent one-dimensional data. Update descriptions of _pd_instr.dist* to define distance for non-point detectors and to specify the specimen centre as the point of interest. Add _pd_instr_detector.diffrn_detector_id to link a pdCIF to a _diffrn_detector.id detector, particularly for imgCIF. Added _pd_meas.channel to explicitly refer to channel number in a diffractogram, rather than requiring _pd_meas.detector_id to fulfill two disparate duties. Update description of _pd_instr_detector.id to frown on its use as a channel number descriptor. Update description of _pd_meas.detector_id to delegate its use as channel number to _pd_meas.channel. It is still possible to refer to channel numbers here, but not prefered. Add _pd_instr_detector.diffrn_id to maintain compatibility with imgCIF for DIFFRN_DETECTOR. This value would not normally be used, as detailing them all would entail repeating all instrument details for all _diffrn.id values. In practice, the value associated with _pd_diffractogram.diffrn_id would be used when looking up this information, where required. Update replacements of _pd_calib_std.detector_id. Added _pd_phase.density_diffrn, _pd_phase.atten_coef_mu_calc, and _pd_phase.mass_atten_coef_mu_calc. Moved _pd_pref_orient_spherical_harmonics.texture_index to _pd_pref_orient.spherical_harmonics_texture_index as it isn't required to loop. Consolidated _pd_pref_orient_march_dollase.geom and _pd_pref_orient_spherical_harmonics.geom to _pd_pref_orient.geom. Added _structure.phase_id. Fixed imgCIF import head category name. Corrected types of links to _diffrn_scan.id and _diffrn_detector.id. ;