From 40e1feaaf1722c966ee35372b43cf34525ded64f Mon Sep 17 00:00:00 2001 From: "James.Hester" Date: Mon, 20 Oct 2025 11:24:59 +1100 Subject: [PATCH 01/25] Bulk update from G. Madariaga. --- cif_ms.dic | 25568 +++++++++++++++++++++++++++++++-------------------- 1 file changed, 15517 insertions(+), 10051 deletions(-) diff --git a/cif_ms.dic b/cif_ms.dic index adf83a7..9e66c49 100644 --- a/cif_ms.dic +++ b/cif_ms.dic @@ -20,113 +20,129 @@ data_CIF_MS - _dictionary.title CIF_MS - _dictionary.formalism Modulated - _dictionary.class Instance - _dictionary.version 3.2.1 - _dictionary.date 2024-05-17 - _dictionary.uri http://www.iucr.org/cif/dic/cif_ms.dic - _dictionary.ddl_conformance 3.13.1 - _dictionary.namespace ModStruct - _description.text + _dictionary.title CIF_MS + _dictionary.formalism Modulated + _dictionary.class Instance + _dictionary.version 3.2.5 + _dictionary.date 2025-06-04 + _dictionary.uri http://www.iucr.org/cif/dic/cif_ms.dic + _dictionary.ddl_conformance 4.1.0 + _dictionary.namespace ModStruct + _description.text ; - The DICTIONARY group encompassing the definitions of data items - for the study of modulated structures with the Crystallographic - Information Framework (CIF). + The DICTIONARY group encompassing the definitions of data items + for the study of modulated structures with the Crystallographic + Information Framework (CIF). ; save_CIF_MS_HEAD - _definition.id CIF_MS_HEAD - _definition.scope Category - _definition.class Head - _definition.update 2024-05-17 - _description.text + _definition.id CIF_MS_HEAD + _definition.scope Category + _definition.class Head + _definition.update 2024-08-09 + _description.text ; - The CIF_MS_HEAD category is the top-level category for all categories - in the CIF_MS dictionary. Head categories from other dictionaries are - reparented to this category. + Encompasses groups of categories applicable to modulated structures. ; - _name.category_id CIF_MS - _name.object_id CIF_MS_HEAD + _name.category_id CIF_MS + _name.object_id CIF_MS_HEAD + _import.get [ - {'dupl':Ignore 'file':cif_core.dic 'mode':Full 'save':CIF_CORE_HEAD} + {'file':cif_core_3.3.0_exp.dic 'mode':Full 'save':CIF_CORE} + {'file':cif_rstr.dic 'mode':Full 'save':CIF_RSTR} + {'file':cif_twin.dic 'mode':Full 'save':TWIN_GROUP} + {'file':cif_third_party.dic 'mode':Full 'save':CIF_EXTRA_HEAD} + {'file':cif_iucr.dic 'mode':Full 'save':CIF_IUCR_HEAD} ] save_ -save_atom_site.displace_modulation_flag +save_ATOM_SITE - _definition.id '_atom_site.displace_modulation_flag' - _definition.update 2014-06-27 - loop_ - _alias.definition_id - '_atom_site_displace_modulation_flag' - _description.text + _definition.id ATOM_SITE + _definition.scope Category + _definition.class Loop + _definition.update 2025-06-04 + _description.text +; + The CATEGORY of data items used to describe atom site information + used in crystallographic structure studies. Items in this + dictionary enhance those in cif_core.cif to cover modulated + structures. ; + _name.category_id CIF_MS_HEAD + _name.object_id ATOM_SITE + _category_key.name '_atom_site.label' +save_ + +save_atom_site.displace_modulation_flag + + _definition.id '_atom_site.displace_modulation_flag' + _alias.definition_id '_atom_site_displace_modulation_flag' + _definition.update 2014-06-27 + _description.text +; A code that signals whether the structural model includes the modulation of the positional coordinates of a given atom site. ; - _name.category_id atom_site - _name.object_id displace_modulation_flag - _type.purpose State - _type.source Assigned - _type.container Single - _type.contents Code + _name.category_id atom_site + _name.object_id displace_modulation_flag + _type.purpose State + _type.source Assigned + _type.container Single + _type.contents Code + loop_ - _enumeration_set.state - _enumeration_set.detail - yes 'displacive modulation' - y 'abbreviation for "yes"' - no 'no displacive modulation' - n 'abbreviation for "no"' - _enumeration.default no + _enumeration_set.state + _enumeration_set.detail + yes 'displacive modulation' + y 'abbreviation for "yes"' + no 'no displacive modulation' + n 'abbreviation for "no"' + + _enumeration.default no save_ save_atom_site.occ_modulation_flag - _definition.id '_atom_site.occ_modulation_flag' - _definition.update 2014-06-27 - loop_ - _alias.definition_id - '_atom_site_occ_modulation_flag' - _description.text + _definition.id '_atom_site.occ_modulation_flag' + _alias.definition_id '_atom_site_occ_modulation_flag' + _definition.update 2014-06-27 + _description.text ; - A code that signals whether the structural model includes the modulation of the occupation of a given atom site. ; - _name.category_id atom_site - _name.object_id occ_modulation_flag - _type.purpose State - _type.source Assigned - _type.container Single - _type.contents Code + _name.category_id atom_site + _name.object_id occ_modulation_flag + _type.purpose State + _type.source Assigned + _type.container Single + _type.contents Code + loop_ - _enumeration_set.state - _enumeration_set.detail - yes 'occupational modulation' - y 'abbreviation for "yes"' - no 'no occupational modulation' - n 'abbreviation for "no"' - _enumeration.default no + _enumeration_set.state + _enumeration_set.detail + yes 'occupational modulation' + y 'abbreviation for "yes"' + no 'no occupational modulation' + n 'abbreviation for "no"' -save_ + _enumeration.default no +save_ save_atom_site.subsystem_code - _definition.id '_atom_site.subsystem_code' - _definition.update 2014-06-27 - loop_ - _alias.definition_id - '_atom_site_subsystem_code' - _description.text + _definition.id '_atom_site.subsystem_code' + _alias.definition_id '_atom_site_subsystem_code' + _definition.update 2014-06-27 + _description.text ; - A code that links a given atom or rigid-group site to one of the subsystems present in a composite. This code provides an alternative description for composites which is less explicit @@ -134,11605 +150,16536 @@ save_atom_site.subsystem_code this dictionary of audit_link.*). It must match one of the labels specified for _cell_subsystem.code. ; - _name.category_id atom_site - _name.object_id subsystem_code - _name.linked_item_id '_cell_subsystem.code' - _type.purpose Link - _type.source Related - _type.container Single - _type.contents Code + _name.category_id atom_site + _name.object_id subsystem_code + _name.linked_item_id '_cell_subsystem.code' + _type.purpose Link + _type.source Related + _type.container Single + _type.contents Code save_ +save_atom_site.u_modulation_flag -save_atom_site.U_modulation_flag - - _definition.id '_atom_site.U_modulation_flag' - _definition.update 2014-06-27 - loop_ - _alias.definition_id - '_atom_site_U_modulation_flag' - _description.text + _definition.id '_atom_site.U_modulation_flag' + _alias.definition_id '_atom_site_U_modulation_flag' + _definition.update 2014-06-27 + _description.text ; - A code that signals whether the structural model includes the modulation of the ADP of a given atom site. ; - _name.category_id atom_site - _name.object_id U_modulation_flag - _type.purpose State - _type.source Assigned - _type.container Single - _type.contents Code + _name.category_id atom_site + _name.object_id U_modulation_flag + _type.purpose State + _type.source Assigned + _type.container Single + _type.contents Code + loop_ - _enumeration_set.state - _enumeration_set.detail - yes 'modulation of ADP' - y 'abbreviation for "yes"' - no 'no modulation of ADP' - n 'abbreviation for "no"' - _enumeration.default no + _enumeration_set.state + _enumeration_set.detail + yes 'modulation of ADP' + y 'abbreviation for "yes"' + no 'no modulation of ADP' + n 'abbreviation for "no"' -save_ + _enumeration.default no +save_ -save_ATOM_SITE_DISPLACE_FOURIER +save_ATOM_SITE_ANHARMONIC_ADP - _definition.id ATOM_SITE_DISPLACE_FOURIER - _definition.scope Category - _definition.class Loop - _definition.update 2024-05-17 - _description.text -; - - Data items in the ATOM_SITE_DISPLACE_FOURIER category record - details about the Fourier components of the displacive modulation - of an atom site in a modulated structure. In the case of rigid - groups, items in this category would only include the - translational part of the modulation. The rotational part would - appear in a separate list of items belonging to the - ATOM_SITE_ROT_FOURIER category. The (in general complex) - coefficients of each Fourier component belong to the child category - ATOM_SITE_DISPLACE_FOURIER_PARAM and may be listed separately. + _definition.id ATOM_SITE_ANHARMONIC_ADP + _definition.scope Category + _definition.class Loop + _definition.update 2024-08-09 + _description.text ; - _name.category_id CIF_MS_HEAD - _name.object_id ATOM_SITE_DISPLACE_FOURIER - loop_ - _category_key.name '_atom_site_displace_Fourier.id' + Data items in the ATOM_SITE_ANHARMONIC_ADP category record details + about the anharmonic corrections of ADPs of an atom site. + Among the different expansions used to handle those corrections + (see for example, Kuznetsov, 1960, Kuhs, 1992, Brown et al., 2014 + and references therein) the Gram-Charlier parameterization has been + chosen, as it is the one implemented in the package JANA (Petricek et al., + 2014, Petricek et al., 2023). Within this approximation the generalized + ADPs are written as: + + T(H) = Ta(H)[1 - iC^jkl h_jh_kh_l + D^jklm h_jh_kh_lh_m + + + i E^jklmn h_jh_kh_lh_mh_n - F^jklmnp h_jh_kh_lh_mh_nh_p ...] + + where Ta(H) is the ADP in the harmonic approximation. C^jkl, D^jklm, + D^jklm, F^jklmn, ... are the contravariant components of the + corresponding symmetrical (for all permutations of indices) tensors + of order 3, 4, 5, 6, ... h_j represents the Miller indices, with j=1,2,3. + + In this version of the dictionary, by practical reasons, tensors + of order higher than 6 have not been considered. Owing to the atomic + environment variation induced by the modulation, the components of + the tensors describing the anharmonicity could become also modulated. + In that case, the additional modulation parameters would be + described by items belong to the _ATOM_SITE_ANHARMONIC_ADP_FOURIER + category. -save_ + References: Kuznetsov, P.I., Stratonovich, R.L. & Tikhonov, V.I. (1960). + Theory of Probability & Its Applications 5(1), 80-97. + DOI 10.1137/1105007 + Quasi-Moment Functions in the Theory of Random Processes + Kuhs, W.F. (1998). Acta Cryst. A 48(2), 80-98. + DOI 10.1107/S0108767391009510 + Generalized atomic displacements in crystallographic + structure analysis -save_atom_site_displace_Fourier.atom_site_label + Brown, P.J., Fox, A.G., Maslen, E.N., O'Keefe, M.A. & + Willis, B.T.M. (2014). International Tables for + Crystallography Volume C: Mathematical, physical and + chemical tables. Edited by E. Prince, 554-585, + DOI 10.1107/97809553602060000600 + Intensity of diffracted intensities + + Petricek, V., Dusek, M. & Palatinus, L. (2014). + Z. Kristallogr. 229(5), 345-352. DOI 10.1515/zkri-2014-1737 + Crystallographic Computing System JANA2006: General features + + Petricek, V., Palatinus, L., Plasil, J. & Dusek, M. (2023). + Z. Kristallogr. 238(7-8), 271-282. DOI 10.1515/zkri-2023-0005 + Jana2020 - a new version of the crystallographic computing + system Jana - _definition.id '_atom_site_displace_Fourier.atom_site_label' - _definition.update 2014-06-27 - loop_ - _alias.definition_id - '_atom_site_displace_Fourier_atom_site_label' - _description.text ; + _name.category_id CIF_MS_HEAD + _name.object_id ATOM_SITE_ANHARMONIC_ADP - Modulation parameters are usually looped in separate lists. - Modulated parameters are the atom positions (displacive - modulation), the atomic occupation (occupational modulation) - and/or the anisotropic (or isotropic) ADP. - _atom_site_displace_Fourier.atom_site_label is the - code that identifies an atom or rigid group in a loop in which - the Fourier components of its displacive modulation are listed. - In the case of a rigid group, this list would only include the - translational part of its displacive modulation. The rotational - part (if any) would appear in a separate list (see - _atom_site_rot_Fourier.atom_site_label). This code must match - the _atom_site.label of the associated coordinate list and - conform to the rules described in _atom_site.label. + loop_ + _category_key.name + '_atom_site_anharmonic_ADP.atom_site_label' + '_atom_site_anharmonic_ADP.tens_elem' + + loop_ + _description_example.case +; + #\#CIF_2.0 + + # - - - - data truncated for brevity - - - - + + _cell.modulation_dimension 1 + + loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.U_iso_or_equiv + _atom_site.site_symmetry_multiplicity + _atom_site.occupancy + _atom_site.calc_flag + Co1 Co 0.5 0 0 0.0259(10) 4 1 d + O1 O 0.59580(13) -0.07083(9) -0.21413(13) 0.0280(4) 8 1 d + O2 O 0.77265(13) -0.05973(9) -0.41846(12) 0.0272(3) 8 1 d + O3 O 0.47451(14) 0.15486(9) -0.12793(12) 0.0274(3) 8 1 d + + # - - - - data truncated for brevity - - - - + + loop_ + _atom_site_anharmonic_ADP.atom_site_label + _atom_site_anharmonic_ADP.tens_elem + _atom_site_anharmonic_ADP.coeff + Co1 C111 0 + Co1 C112 0 + Co1 C113 0 + Co1 C122 0 + Co1 C123 0 + Co1 C133 0 + Co1 C222 0 + Co1 C223 0 + Co1 C233 0 + Co1 C333 0 + O2 C111 -0.0014(13) + O2 C112 -0.0008(4) + O2 C113 -0.0002(7) + O2 C122 0.0002(3) + O2 C123 0.0002(2) + O2 C133 -0.0011(6) + O2 C222 0.0001(4) + O2 C223 0.0002(3) + O2 C233 0.0005(3) + O2 C333 0.0016(10) + O1 C111 0.0045(9) + O1 C112 -0.0003(3) + O1 C113 -0.0011(5) + O1 C122 0.0010(3) + O1 C123 -0.0006(2) + O1 C133 0.0012(6) + O1 C222 -0.0001(4) + O1 C223 -0.0006(3) + O1 C233 -0.0001(4) + O1 C333 -0.0039(13) + O3 C111 0.0011(9) + O3 C112 0.0008(3) + O3 C113 0.0006(5) + O3 C122 0.0000(3) + O3 C123 0.0006(2) + O3 C133 0.0007(5) + O3 C222 0.0002(5) + O3 C223 0.0003(3) + O3 C233 0.0003(4) + O3 C333 0.0004(10) + N2 C111 0.0030(12) + N2 C112 0 + N2 C113 0.0004(8) + N2 C122 0.0009(4) + N2 C123 0 + N2 C133 0.0017(10) + N2 C222 0 + N2 C223 0.0005(4) + N2 C233 0 + N2 C333 0.0006(17) + + # - - - - data truncated for brevity - - - - + + #======================================================================= + + Example based on the article: + Laura Canadillas-Delgado, Lidia Mazzuca, Oscar Fabelo and + Juan Rodriguez-Carvajal (2019) IUCrJ. 6, 105-115. + doi:10.1107/S2052252518015026 + Incommensurate structures of the [CH~3~NH~3~][Co(COOH)~3~] compound +; +; + #\#CIF_2.0 + + # - - - - data truncated for brevity - - - - + + _cell.modulation_dimension 1 + + loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.adp_type + _atom_site.U_iso_or_equiv + _atom_site.site_symmetry_multiplicity + _atom_site.occupancy + _atom_site.calc_flag + _atom_site.refinement_flags_posn + _atom_site.disorder_assembly + _atom_site.disorder_group + Pr1 Pr 0.16224(4) 0.5 0 Uani 0.00926(12) 4 1 d . . . + Sb1 Sb 0.5 0.5 0.0234(5) Uani 0.0511(8) 4 0.5 d . . . + O1 O 0.2504(3) 0 0 Uani 0.0112(9) 4 1 d . . . + + # - - - - data truncated for brevity - - - - + + loop_ + _atom_site_anharmonic_ADP.atom_site_label + _atom_site_anharmonic_ADP.tens_elem + _atom_site_anharmonic_ADP.coeff + Sb D1111 0.00057(8) + Sb D1112 0 + Sb D1113 0 + Sb D1122 0.0072(7) + Sb D1123 0 + Sb D1133 0.008(2) + Sb D1222 0 + Sb D1223 0 + Sb D1233 0 + Sb D1333 0 + Sb D2222 0.98(6) + Sb D2223 0 + Sb D2233 -0.82(9) + Sb D2333 0 + Sb D3333 0.24(12) + + # - - - - data truncated for brevity - - - - + + #===================================================================== + + Example based on the article: + Oxana V. Magdysyuk, Jurgen Nuss and Martin Jansen (2013) + Acta Cryst. B 69, 547-555. doi:10.1107/S2052519213029436 + Modulated crystal structure of Pr~2~SbO~2~ +; +; + #\#CIF_2.0 + + # - - - - data truncated for brevity - - - - + + loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.adp_type + _atom_site.U_iso_or_equiv + _atom_site.site_symmetry_multiplicity + _atom_site.occupancy + _atom_site.calc_flag + Hf1 Hf 0 0 0 Uani 0.012(4) 4 1 d + Pb1 Pb 0.0292(5) 0.75 0.50222(6) Uani 0.0220(6) 8 0.5 d + O1 O 0 0.75 0.0467(11) Uani 0.009(3) 4 1 d + O2 O 0.25 0.0227(6) 0.25 Uani 0.0197(19) 8 1 d + + # - - - - data truncated for brevity - - - - + + loop_ + _atom_site_anharmonic_ADP.atom_site_label + _atom_site_anharmonic_ADP.tens_elem + _atom_site_anharmonic_ADP.coeff + Hf1 F111111 0.13(5) + Hf1 F111112 0 + Hf1 F111113 0 + Hf1 F111122 0.005(5) + Hf1 F111123 -0.0012(6) + Hf1 F111133 -0.007(8) + Hf1 F111222 0 + Hf1 F111223 0 + Hf1 F111233 0 + Hf1 F111333 0 + Hf1 F112222 0.018(8) + Hf1 F112223 0.0000(3) + Hf1 F112233 0.0002(15) + Hf1 F112333 0.0000(4) + Hf1 F113333 0.003(8) + Hf1 F122222 0 + Hf1 F122223 0 + Hf1 F122233 0 + Hf1 F122333 0 + Hf1 F123333 0 + Hf1 F133333 0 + Hf1 F222222 0.08(6) + Hf1 F222223 0.045(5) + Hf1 F222233 0.004(4) + Hf1 F222333 0.0003(8) + Hf1 F223333 0.005(5) + Hf1 F233333 0.003(2) + Hf1 F333333 0.09(2) + + # - - - - data truncated for brevity - - - - + + #====================================================================== + + Example based on the article: + Alexei Bosak, Volodymir Svitlyk, Alla Arakcheeva, Roman Burkovskiy, + Vadim Diadkin, Krystian Roleder and Dmitry Chernyshov (2020) + Acta Cryst. B 76, 7-12. doi:10.1107/S205252061901494X + Incommensurate crystal structure of PbHfO~3~ +; + +save_ + +save_atom_site_anharmonic_adp.atom_site_label + + _definition.id '_atom_site_anharmonic_ADP.atom_site_label' + _definition.update 2024-05-02 + _description.text +; + The code that identifies an atom in a loop in which the Gram-Charlier + tensor components describing the anharmonic corrections of ADPs + are listed. This code must match the _atom_site.label of the + associated coordinate list and conform to the rules described in + _atom_site.label. ; - _name.category_id atom_site_displace_Fourier - _name.object_id atom_site_label - _name.linked_item_id '_atom_site.label' - _type.purpose Link - _type.source Related - _type.container Single - _type.contents Word + _name.category_id atom_site_anharmonic_ADP + _name.object_id atom_site_label + _name.linked_item_id '_atom_site.label' + _type.purpose Link + _type.source Related + _type.container Single + _type.contents Code save_ +save_atom_site_anharmonic_adp.coeff -save_atom_site_displace_Fourier.axis - - _definition.id '_atom_site_displace_Fourier.axis' - _definition.update 2014-06-27 - loop_ - _alias.definition_id - '_atom_site_displace_Fourier_axis' - _description.text + _definition.id '_atom_site_anharmonic_ADP.coeff' + _definition.update 2024-04-11 + _description.text ; + The contravariant component of the symmetric tensor given by + _atom_site_anharmonic_ADP.tens_elem, appearing in the Gram-Charlier + expansion of the atomic anharmonic ADPs. +; + _name.category_id atom_site_anharmonic_ADP + _name.object_id coeff + _units.code none - A label identifying the displacement component of a given atom - or rigid group that is being parameterized by Fourier series. a, - b and c are the basic lattice vectors of the reference structure. - For composites they refer to the reference structure of each - subsystem. a~1~, a~2~ and a~3~ are defined by the - items belonging to the ATOM_SITES_AXES category, through - _atom_site_displace_Fourier.matrix_seq_id. - Use of _atom_sites_displace_Fourier.axes_description is deprecated - and retained only for backward compatibility. + _import.get + [{'file':templ_attr.cif 'save':general_mod_param}] + +save_ + +save_atom_site_anharmonic_adp.coeff_su + _definition.id '_atom_site_anharmonic_ADP.coeff_su' + _definition.update 2024-08-02 + _description.text ; - _name.category_id atom_site_displace_Fourier - _name.object_id axis - _type.purpose State - _type.source Assigned - _type.container Single - _type.contents Code - loop_ - _enumeration_set.state - _enumeration_set.detail - x 'displacement along the a axis' - y 'displacement along the b axis' - z 'displacement along the c axis' - a1 'displacement along an arbitrary a1 axis' - a2 'displacement along an arbitrary a2 axis' - a3 'displacement along an arbitrary a3 axis' + Standard uncertainty of _atom_site_anharmonic_ADP.coeff +; + _name.category_id atom_site_anharmonic_ADP + _name.object_id coeff_su + _name.linked_item_id '_atom_site_anharmonic_ADP.coeff' + _units.code none + + _import.get [{'file':templ_attr.cif 'save':general_su}] save_ +save_atom_site_anharmonic_adp.tens_elem -save_atom_site_displace_Fourier.id + _definition.id '_atom_site_anharmonic_ADP.tens_elem' + _definition.update 2024-08-06 + _description.text +; + A label identifying each anharmonic ADP tensor element of a given + atom. +; + _name.category_id atom_site_anharmonic_ADP + _name.object_id tens_elem + _type.purpose State + _type.source Assigned + _type.container Single + _type.contents Code - _definition.id '_atom_site_displace_Fourier.id' - _definition.update 2014-06-27 loop_ - _alias.definition_id - '_atom_site_displace_Fourier_id' - _description.text + _enumeration_set.state + _enumeration_set.detail + C111 'average value or modulation components of C111' + C112 'average value or modulation components of C112' + C113 'average value or modulation components of C113' + C122 'average value or modulation components of C122' + C123 'average value or modulation components of C123' + C133 'average value or modulation components of C133' + C222 'average value or modulation components of C222' + C223 'average value or modulation components of C223' + C233 'average value or modulation components of C233' + C333 'average value or modulation components of C333' + D1111 'average value or modulation components of D1111' + D1112 'average value or modulation components of D1112' + D1113 'average value or modulation components of D1113' + D1122 'average value or modulation components of D1122' + D1123 'average value or modulation components of D1123' + D1133 'average value or modulation components of D1133' + D1222 'average value or modulation components of D1222' + D1223 'average value or modulation components of D1223' + D1233 'average value or modulation components of D1233' + D1333 'average value or modulation components of D1333' + D2222 'average value or modulation components of D2222' + D2223 'average value or modulation components of D2223' + D2233 'average value or modulation components of D2233' + D2333 'average value or modulation components of D2333' + D3333 'average value or modulation components of D3333' + E11111 'average value or modulation components of E11111' + E11112 'average value or modulation components of E11112' + E11113 'average value or modulation components of E11113' + E11122 'average value or modulation components of E11122' + E11123 'average value or modulation components of E11123' + E11133 'average value or modulation components of E11133' + E11222 'average value or modulation components of E11222' + E11223 'average value or modulation components of E11223' + E11233 'average value or modulation components of E11233' + E11333 'average value or modulation components of E11333' + E12222 'average value or modulation components of E12222' + E12223 'average value or modulation components of E12223' + E12233 'average value or modulation components of E12233' + E12333 'average value or modulation components of E12333' + E13333 'average value or modulation components of E13333' + E22222 'average value or modulation components of E22222' + E22223 'average value or modulation components of E22223' + E22233 'average value or modulation components of E22233' + E22333 'average value or modulation components of E22333' + E23333 'average value or modulation components of E23333' + F111111 'average value or modulation components of F111111' + F111112 'average value or modulation components of F111112' + F111113 'average value or modulation components of F111113' + F111122 'average value or modulation components of F111122' + F111123 'average value or modulation components of F111123' + F111133 'average value or modulation components of F111133' + F111222 'average value or modulation components of F111222' + F111223 'average value or modulation components of F111223' + F111233 'average value or modulation components of F111233' + F111333 'average value or modulation components of F111333' + F112222 'average value or modulation components of F112222' + F112223 'average value or modulation components of F112223' + F112233 'average value or modulation components of F112233' + F112333 'average value or modulation components of F112333' + F113333 'average value or modulation components of F113333' + F122222 'average value or modulation components of F122222' + F122223 'average value or modulation components of F122223' + F122233 'average value or modulation components of F122233' + F122333 'average value or modulation components of F122333' + F123333 'average value or modulation components of F123333' + F133333 'average value or modulation components of F133333' + F222222 'average value or modulation components of F222222' + F222223 'average value or modulation components of F222223' + F222233 'average value or modulation components of F222233' + F222333 'average value or modulation components of F222333' + F223333 'average value or modulation components of F223333' + F233333 'average value or modulation components of F233333' + F333333 'average value or modulation components of F333333' + +save_ + +save_ATOM_SITE_ANHARMONIC_ADP_FOURIER + + _definition.id ATOM_SITE_ANHARMONIC_ADP_FOURIER + _definition.scope Category + _definition.class Loop + _definition.update 2024-08-09 + _description.text ; - - A code identifying each component of the displacive modulation of - a given atom or rigid group when the modulation is expressed in - terms of Fourier series. In the case of a rigid group, it - applies only to the translational part of the distortion. + Data items in the ATOM_SITE_ANHARMONIC_ADP_FOURIER category record + details about the Fourier components of the tensors that describe + the modulation of the anharmonic ADPs in a modulated structure. +; + _name.category_id CIF_MS_HEAD + _name.object_id ATOM_SITE_ANHARMONIC_ADP_FOURIER + _category_key.name '_atom_site_anharmonic_ADP_Fourier.id' + _description_example.case ; - _name.category_id atom_site_displace_Fourier - _name.object_id id - _type.purpose Key - _type.source Assigned - _type.container Single - _type.contents Code + #\#CIF_2.0 + + # - - - - data truncated for brevity - - - - + + _cell.modulation_dimension 1 + + loop_ + _cell_wave_vector.seq_id + _cell_wave_vector.x + _cell_wave_vector.y + _cell_wave_vector.z + 1 0.000000 0.000000 0.143000 + + loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.U_iso_or_equiv + _atom_site.site_symmetry_multiplicity + _atom_site.occupancy + _atom_site.calc_flag + Co1 Co 0.5 0 0 0.0259(10) 4 1 d + O1 O 0.59580(13) -0.07083(9) -0.21413(13) 0.0280(4) 8 1 d + O2 O 0.77265(13) -0.05973(9) -0.41846(12) 0.0272(3) 8 1 d + O3 O 0.47451(14) 0.15486(9) -0.12793(12) 0.0274(3) 8 1 d + + # - - - - data truncated for brevity - - - - + + loop_ + _atom_site_Fourier_wave_vector.seq_id + _atom_site_Fourier_wave_vector.q1_coeff + 1 1 + 2 2 + + # - - - - data truncated for brevity - - - - + + loop_ + _atom_site_anharmonic_ADP_Fourier.id + _atom_site_anharmonic_ADP_Fourier.atom_site_label + _atom_site_anharmonic_ADP_Fourier.tens_elem + _atom_site_anharmonic_ADP_Fourier.wave_vector_seq_id + _atom_site_anharmonic_ADP_Fourier_param.cos + _atom_site_anharmonic_ADP_Fourier_param.sin + 1 Co1 C111 1 0 -0.008(4) + 2 Co1 C112 1 0 0.0031(15) + 3 Co1 C113 1 0 0.0012(19) + 4 Co1 C122 1 0 -0.0018(11) + 5 Co1 C123 1 0 0.0009(9) + 6 Co1 C133 1 0 0.0004(19) + 7 Co1 C222 1 0 0.0013(17) + 8 Co1 C223 1 0 -0.0002(11) + 9 Co1 C233 1 0 0.0027(13) + 10 Co1 C333 1 0 0.005(3) + 11 O2 C111 1 -0.0016(13) 0.0020(14) + 12 O2 C112 1 -0.0001(5) 0.0003(5) + + #====================================================================== + + Example based on the article: + Laura Canadillas-Delgado, Lidia Mazzuca, Oscar Fabelo and + Juan Rodriguez-Carvajal (2019) IUCrJ. 6, 105-115. + doi:10.1107/S2052252518015026 + Incommensurate structures of the [CH~3~NH~3~][Co(COOH)~3~] compound +; + +save_ + +save_atom_site_anharmonic_adp_fourier.atom_site_label + + _definition.id + '_atom_site_anharmonic_ADP_Fourier.atom_site_label' + _definition.update 2024-04-13 + _description.text +; + The code the that identifies an atom in a loop in which the Fourier + components of the tensors that parameterize its anharmonic ADP + modulation are listed. This code must match the _atom_site.label of + the associated coordinate list and conform to the rules described + in _atom_site.label. +; + _name.category_id atom_site_anharmonic_ADP_Fourier + _name.object_id atom_site_label + _name.linked_item_id '_atom_site.label' + _type.purpose Link + _type.source Related + _type.container Single + _type.contents Code save_ -save_atom_site_displace_Fourier.matrix_seq_id +save_atom_site_anharmonic_adp_fourier.id - _definition.id '_atom_site_displace_Fourier.matrix_seq_id' - _definition.update 2017-09-28 - _description.text + _definition.id '_atom_site_anharmonic_ADP_Fourier.id' + _definition.update 2024-04-13 + _description.text ; - - A numeric code identifying the transformation matrix that defines - the arbitrary axes a1, a2 and a3 in terms of the crystallographic axes. - This code must match _atom_sites_axes.matrix_seq_id. + A code identifying each Fourier component used to describe + the modulation of the tensors that parameterize an anharmonic + ADP. ; - _name.category_id atom_site_displace_Fourier - _name.object_id matrix_seq_id - _name.linked_item_id '_atom_sites_axes.matrix_seq_id' - _type.purpose Link - _type.source Related - _type.container Single - _type.contents Code + _name.category_id atom_site_anharmonic_ADP_Fourier + _name.object_id id + _type.purpose Key + _type.source Related + _type.container Single + _type.contents Code save_ -save_atom_site_displace_Fourier.wave_vector_seq_id +save_atom_site_anharmonic_adp_fourier.tens_elem - _definition.id '_atom_site_displace_Fourier.wave_vector_seq_id' - _definition.update 2014-06-27 - loop_ - _alias.definition_id - '_atom_site_displace_Fourier_wave_vector_seq_id' - _description.text + _definition.id '_atom_site_anharmonic_ADP_Fourier.tens_elem' + _definition.update 2024-08-06 + _description.text ; + A label identifying the anharmonic ADP tensor elements of a + given atom whose modulation is being parameterized by Fourier + series. This code must match one of the codes listed in + _atom_site_anharmonic_ADP.tens_elem. +; + _name.category_id atom_site_anharmonic_ADP_Fourier + _name.object_id tens_elem + _type.purpose State + _type.source Assigned + _type.container Single + _type.contents Code - A numeric code identifying the wave vectors of the Fourier terms - used in the structural model to describe the displacive - modulation of an atom or rigid group. In the case of a rigid - group, it applies only to the translational part of the - distortion. This code must match - _atom_site_Fourier_wave_vector.seq_id. + loop_ + _enumeration_set.state + _enumeration_set.detail + C111 'average value or modulation components of C111' + C112 'average value or modulation components of C112' + C113 'average value or modulation components of C113' + C122 'average value or modulation components of C122' + C123 'average value or modulation components of C123' + C133 'average value or modulation components of C133' + C222 'average value or modulation components of C222' + C223 'average value or modulation components of C223' + C233 'average value or modulation components of C233' + C333 'average value or modulation components of C333' + D1111 'average value or modulation components of D1111' + D1112 'average value or modulation components of D1112' + D1113 'average value or modulation components of D1113' + D1122 'average value or modulation components of D1122' + D1123 'average value or modulation components of D1123' + D1133 'average value or modulation components of D1133' + D1222 'average value or modulation components of D1222' + D1223 'average value or modulation components of D1223' + D1233 'average value or modulation components of D1233' + D1333 'average value or modulation components of D1333' + D2222 'average value or modulation components of D2222' + D2223 'average value or modulation components of D2223' + D2233 'average value or modulation components of D2233' + D2333 'average value or modulation components of D2333' + D3333 'average value or modulation components of D3333' + E11111 'average value or modulation components of E11111' + E11112 'average value or modulation components of E11112' + E11113 'average value or modulation components of E11113' + E11122 'average value or modulation components of E11122' + E11123 'average value or modulation components of E11123' + E11133 'average value or modulation components of E11133' + E11222 'average value or modulation components of E11222' + E11223 'average value or modulation components of E11223' + E11233 'average value or modulation components of E11233' + E11333 'average value or modulation components of E11333' + E12222 'average value or modulation components of E12222' + E12223 'average value or modulation components of E12223' + E12233 'average value or modulation components of E12233' + E12333 'average value or modulation components of E12333' + E13333 'average value or modulation components of E13333' + E22222 'average value or modulation components of E22222' + E22223 'average value or modulation components of E22223' + E22233 'average value or modulation components of E22233' + E22333 'average value or modulation components of E22333' + E23333 'average value or modulation components of E23333' + F111111 'average value or modulation components of F111111' + F111112 'average value or modulation components of F111112' + F111113 'average value or modulation components of F111113' + F111122 'average value or modulation components of F111122' + F111123 'average value or modulation components of F111123' + F111133 'average value or modulation components of F111133' + F111222 'average value or modulation components of F111222' + F111223 'average value or modulation components of F111223' + F111233 'average value or modulation components of F111233' + F111333 'average value or modulation components of F111333' + F112222 'average value or modulation components of F112222' + F112223 'average value or modulation components of F112223' + F112233 'average value or modulation components of F112233' + F112333 'average value or modulation components of F112333' + F113333 'average value or modulation components of F113333' + F122222 'average value or modulation components of F122222' + F122223 'average value or modulation components of F122223' + F122233 'average value or modulation components of F122233' + F122333 'average value or modulation components of F122333' + F123333 'average value or modulation components of F123333' + F133333 'average value or modulation components of F133333' + F222222 'average value or modulation components of F222222' + F222223 'average value or modulation components of F222223' + F222233 'average value or modulation components of F222233' + F222333 'average value or modulation components of F222333' + F223333 'average value or modulation components of F223333' + F233333 'average value or modulation components of F233333' + F333333 'average value or modulation components of F333333' + +save_ + +save_atom_site_anharmonic_adp_fourier.wave_vector_seq_id + + _definition.id + '_atom_site_anharmonic_ADP_Fourier.wave_vector_seq_id' + _definition.update 2024-04-13 + _description.text +; + A numeric code identifying the wave vectors of the Fourier terms + used to describe the modulation functions corresponding to the + anharmonic ADP tensors of an atom. This code must match + _atom_site_Fourier_wave_vector.seq_id. ; - _name.category_id atom_site_displace_Fourier - _name.object_id wave_vector_seq_id - _name.linked_item_id '_atom_site_Fourier_wave_vector.seq_id' - _type.purpose Link - _type.source Related - _type.container Single - _type.contents Code + _name.category_id atom_site_anharmonic_ADP_Fourier + _name.object_id wave_vector_seq_id + _name.linked_item_id '_atom_site_Fourier_wave_vector.seq_id' + _type.purpose Link + _type.source Related + _type.container Single + _type.contents Code save_ +save_ATOM_SITE_ANHARMONIC_ADP_FOURIER_PARAM -save_ATOM_SITE_DISPLACE_FOURIER_PARAM + _definition.id ATOM_SITE_ANHARMONIC_ADP_FOURIER_PARAM + _definition.scope Category + _definition.class Loop + _definition.update 2024-08-02 + _description.text +; + Data items in the ATOM_SITE_ANHARMONIC_ADP_FOURIER_PARAM category + record details about the coefficients of the Fourier series used to + describe the modulation of the anharmonic ADP tensor components + in a modulated structure. The Fourier components are defined in + the parent category ATOM_SITE_ANHARMONIC_ADP_FOURIER. Notice that + items in this category may be listed together with those of the + ATOM_SITE_ANHARMONIC_ADP_FOURIER category. To simplify the + description, below is explained the one-dimensional case. + + The modulation of the anharmonic ADP tensor elements (listed under + _atom_site_anharmonic_ADP_Fourier.tens_elem) are parameterized by + Fourier series. Each term of the series commonly adopts two + different representations: the sine-cosine form, + T(j...)cn cos(2\\p n x4)+T(j...)sn sin(2\\p n x4), + and the modulus-argument form, + |T(j...)n| cos[2\\p n x4+\\q(j...l)n], + where x4=q*(r+T)+t. q is the modulation wave vector and r and T + stand for a phase reference position and a lattice translation of + the reference structure, respectively. The phase reference position + can be chosen as the average position of the modulated atom, if + not in a rigid group or, in case of rigid groups a common point + for all atoms in the group. t is an arbitrary phase, irrelevant for + incommensurate modulated structures, but essential in the + commensurate case (see _atom_sites_modulation.global_phase_t_). +; + _name.category_id ATOM_SITE_ANHARMONIC_ADP_FOURIER + _name.object_id ATOM_SITE_ANHARMONIC_ADP_FOURIER_PARAM + _category_key.name '_atom_site_anharmonic_ADP_Fourier_param.id' + _description_example.case +; + #\#CIF_2.0 + + # - - - - data truncated for brevity - - - - + + _cell.modulation_dimension 1 + + loop_ + _cell_wave_vector.seq_id + _cell_wave_vector.x + _cell_wave_vector.y + _cell_wave_vector.z + 1 0.000000 0.000000 0.143000 + + loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.U_iso_or_equiv + _atom_site.site_symmetry_multiplicity + _atom_site.occupancy + _atom_site.calc_flag + Co1 Co 0.5 0 0 0.0259(10) 4 1 d + O1 O 0.59580(13) -0.07083(9) -0.21413(13) 0.0280(4) 8 1 d + O2 O 0.77265(13) -0.05973(9) -0.41846(12) 0.0272(3) 8 1 d + O3 O 0.47451(14) 0.15486(9) -0.12793(12) 0.0274(3) 8 1 d + + # - - - - data truncated for brevity - - - - + + loop_ + _atom_site_Fourier_wave_vector.seq_id + _atom_site_Fourier_wave_vector.q1_coeff + 1 1 + 2 2 + + # - - - - data truncated for brevity - - - - + + loop_ + _atom_site_anharmonic_ADP_Fourier.id + _atom_site_anharmonic_ADP_Fourier.atom_site_label + _atom_site_anharmonic_ADP_Fourier.tens_elem + _atom_site_anharmonic_ADP_Fourier.wave_vector_seq_id + 1 Co1 C111 1 + 2 Co1 C112 1 + 3 Co1 C113 1 + 4 Co1 C122 1 + 5 Co1 C123 1 + 6 Co1 C133 1 + 7 Co1 C222 1 + 8 Co1 C223 1 + 9 Co1 C233 1 + 10 Co1 C333 1 + 11 O2 C111 1 + 12 O2 C112 1 + + loop_ + _atom_site_anharmonic_ADP_Fourier_param.id + _atom_site_anharmonic_ADP_Fourier_param.cos + _atom_site_anharmonic_ADP_Fourier_param.sin + 1 0 -0.008(4) + 2 0 0.0031(15) + 3 0 0.0012(19) + 4 0 -0.0018(11) + 5 0 0.0009(9) + 6 0 0.0004(19) + 7 0 0.0013(17) + 8 0 -0.0002(11) + 9 0 0.0027(13) + 10 0 0.005(3) + 11 -0.0016(13) 0.0020(14) + 12 -0.0001(5) 0.0003(5) + + # - - - - data truncated for brevity - - - - + + #====================================================================== + + Example based on the article: + Laura Canadillas-Delgado, Lidia Mazzuca, Oscar Fabelo and + Juan Rodriguez-Carvajal (2019) IUCrJ. 6, 105-115. + doi:10.1107/S2052252518015026 + Incommensurate structures of the [CH~3~NH~3~][Co(COOH)~3~] compound +; + +save_ + +save_atom_site_anharmonic_adp_fourier_param.cos + + _definition.id '_atom_site_anharmonic_ADP_Fourier_param.cos' + _definition.update 2024-04-13 + _description.text +; + The cosine coefficient [T(j...)cn], corresponding to the Fourier term + defined by _atom_site_anharmonic_ADP_Fourier.atom_site_label, + _atom_site_anharmonic_ADP_Fourier.tens_elem and + _atom_site_anharmonic_ADP_Fourier.wave_vector_seq_id. +; + _name.category_id atom_site_anharmonic_ADP_Fourier_param + _name.object_id cos + _units.code none - _definition.id ATOM_SITE_DISPLACE_FOURIER_PARAM - _definition.scope Category - _definition.class Loop - _definition.update 2014-06-27 - _description.text + _import.get + [{'file':templ_attr.cif 'save':general_mod_param}] + + _method.purpose Evaluation + _method.expression ; + With p as atom_site_anharmonic_ADP_Fourier_param - Data items in the ATOM_SITE_DISPLACE_FOURIER_PARAM category - record details about the coefficients of the Fourier series - used to describe the displacive modulation of an atom or rigid - group. In the case of rigid groups, items in this category would - only include the translational part of the modulation. The - rotational part would appear in a separate list of items - belonging to the ATOM_SITE_ROT_FOURIER_PARAM category. The - Fourier components are defined in the parent category - ATOM_SITE_DISPLACE_FOURIER. Notice that items in this category - may be listed together with those of the ATOM_SITE_DISPLACE_FOURIER - category. + atom_site_anharmonic_ADP_Fourier_param.cos = \ + p.modulus*Cos(TwoPi*p.phase) ; - _name.category_id ATOM_SITE_DISPLACE_FOURIER - _name.object_id ATOM_SITE_DISPLACE_FOURIER_PARAM - loop_ - _category_key.name '_atom_site_displace_Fourier_param.id' save_ +save_atom_site_anharmonic_adp_fourier_param.cos_su -save_atom_site_displace_Fourier_param.cos - - _definition.id '_atom_site_displace_Fourier_param.cos' - _definition.update 2014-06-27 - loop_ - _alias.definition_id - '_atom_site_displace_Fourier_param_cos' - _description.text + _definition.id + '_atom_site_anharmonic_ADP_Fourier_param.cos_su' + _definition.update 2024-08-02 + _description.text +; + Standard uncertainty of _atom_site_anharmonic_ADP_Fourier_param.cos ; + _name.category_id atom_site_anharmonic_ADP_Fourier_param + _name.object_id cos_su + _name.linked_item_id '_atom_site_anharmonic_ADP_Fourier_param.cos' + _units.code none - The displacive distortion of a given atom or rigid group (see - also _atom_site_rot_Fourier_param.cos) is usually parameterized - by Fourier series. Each term of the series commonly adopts two - different representations: the sine-cosine form, - Ac cos(2\\p k r)+As sin(2\\p k r), - and the modulus-argument form, - |A| cos(2\\p k r+\\f), - where k is the wave vector of the term and r is the atomic - average position. _atom_site_displace_Fourier_param.cos is the - cosine coefficient (Ac) corresponding to the Fourier term defined - _atom_site_displace_Fourier.atom_site_label, - _atom_site_displace_Fourier.axis and - _atom_site_displace_Fourier.wave_vector.seq_id. Atomic or rigid-group - displacements must be expressed as fractions of the unit - cell or in angstroms if the modulations are referred to some - special axes defined by the items belonging to the ATOM_SITES_AXES - category, through _atom_site_displace_Fourier.matrix_seq_id. - Use of _atom_sites_displace_Fourier.axes_description is deprecated - and retained only for backward compatibility. + _import.get [{'file':templ_attr.cif 'save':general_su}] -; - _name.category_id atom_site_displace_Fourier_param - _name.object_id cos - _type.purpose Measurand - _type.source Assigned - _type.container Single - _type.contents Real - _enumeration.default 0.0 - loop_ - _method.purpose - _method.expression - Evaluation -; - With p as atom_site_displace_Fourier_param +save_ - atom_site_displace_Fourier_param.cos = p.modulus*Cos(TwoPi*p.phase) -; +save_atom_site_anharmonic_adp_fourier_param.id + _definition.id '_atom_site_anharmonic_ADP_Fourier_param.id' + _definition.update 2024-04-13 + _description.text +; + A code identifying the (in general complex) coefficient of each + term present in the Fourier series describing the modulation of + the ADP. This code must match _atom_site_anharmonic_ADP_Fourier.id. +; + _name.category_id atom_site_anharmonic_ADP_Fourier_param + _name.object_id id + _name.linked_item_id '_atom_site_anharmonic_ADP_Fourier.id' + _type.purpose Link + _type.source Related + _type.container Single + _type.contents Code save_ +save_atom_site_anharmonic_adp_fourier_param.modulus + + _definition.id + '_atom_site_anharmonic_ADP_Fourier_param.modulus' + _definition.update 2024-04-13 + _description.text +; + The modulus [|T(j...)n|] of the complex amplitudes corresponding to + the Fourier term defined by + _atom_site_anharmonic_ADP_Fourier.atom_site_label, + _atom_site_anharmonic_ADP_Fourier.tens_elem and + _atom_site_anharmonic_ADP_Fourier.wave_vector_seq_id. +; + _name.category_id atom_site_anharmonic_ADP_Fourier_param + _name.object_id modulus + _enumeration.range 0.0: + _units.code none -save_atom_site_displace_Fourier_param.id + _import.get + [{'file':templ_attr.cif 'save':general_mod_param}] - _definition.id '_atom_site_displace_Fourier_param.id' - _definition.update 2014-06-27 - loop_ - _alias.definition_id - '_atom_site_displace_Fourier_param_id' - _description.text + _method.purpose Evaluation + _method.expression ; + With p as atom_site_anharmonic_ADP_Fourier_param - A code identifying the (in general complex) coefficient of each - term present in the Fourier series describing the displacive - modulation of a given atom or rigid group. In the case of a rigid - group, it applies only to the translational part of the - distortion. This code must match _atom_site_displace_Fourier.id. + atom_site_anharmonic_ADP_Fourier_param.modulus = Sqrt(p.cos**2+p.sin**2) ; - _name.category_id atom_site_displace_Fourier_param - _name.object_id id - _name.linked_item_id '_atom_site_displace_Fourier.id' - _type.purpose Link - _type.source Related - _type.container Single - _type.contents Code save_ +save_atom_site_anharmonic_adp_fourier_param.modulus_su -save_atom_site_displace_Fourier_param.modulus - - _definition.id '_atom_site_displace_Fourier_param.modulus' - _definition.update 2014-06-27 - loop_ - _alias.definition_id - '_atom_site_displace_Fourier_param_modulus' - _description.text -; - - The displacive distortion of a given atom or rigid group (see - also _atom_site_rot_Fourier_param.modulus) is usually - parameterized by Fourier series. Each term of the series commonly - adopts two different representations: the sine-cosine form, - Ac cos(2\\p k r)+As sin(2\\p k r), - and the modulus-argument form, - |A| cos(2\\p k r+\\f), - where k is the wave vector of the term and r is the atomic - average position. _atom_site_displace_Fourier_param.modulus is - the modulus (|A|) of the complex amplitude corresponding to the - Fourier term defined by - _atom_site_displace_Fourier.atom_site_label, - _atom_site_displace_Fourier.axis and - _atom_site_displace_Fourier.wave_vector_seq_id. Atomic or rigid-group - displacements must be expressed as fractions of the unit - cell or in angstroms if the modulations are referred to some - special axes defined by the items belonging to the ATOM_SITES_AXES - category, through _atom_site_displace_Fourier.matrix_seq_id. - Use of _atom_sites_displace_Fourier.axes_description is deprecated - and retained only for backward compatibility. + _definition.id + '_atom_site_anharmonic_ADP_Fourier_param.modulus_su' + _definition.update 2024-08-02 + _description.text ; - _name.category_id atom_site_displace_Fourier_param - _name.object_id modulus - _type.purpose Measurand - _type.source Assigned - _type.container Single - _type.contents Real - _enumeration.default 0.0 - _enumeration.range 0.0: - loop_ - _method.purpose - _method.expression - Evaluation + Standard uncertainty of _atom_site_anharmonic_ADP_Fourier_param.modulus ; - With p as atom_site_displace_Fourier_param - - atom_site_displace_Fourier_param.modulus = Sqrt(p.cos**2 + p.sin**2) -; + _name.category_id atom_site_anharmonic_ADP_Fourier_param + _name.object_id modulus_su + _name.linked_item_id + '_atom_site_anharmonic_ADP_Fourier_param.modulus' + _units.code none + _import.get [{'file':templ_attr.cif 'save':general_su}] save_ +save_atom_site_anharmonic_adp_fourier_param.phase -save_atom_site_displace_Fourier_param.phase - - _definition.id '_atom_site_displace_Fourier_param.phase' - _definition.update 2014-06-27 - loop_ - _alias.definition_id - '_atom_site_displace_Fourier_param_phase' - _description.text + _definition.id + '_atom_site_anharmonic_ADP_Fourier_param.phase' + _definition.update 2024-04-13 + _description.text ; + _The phase [\q(j...)n/2\\p], in cycles, of the complex amplitude + corresponding to the Fourier term defined by + _atom_site_anharmonic_ADP_Fourier.atom_site_label, + _atom_site_anharmonic_ADP_Fourier.tens_elem and + _atom_site_anharmonic_ADP_Fourier.wave_vector_seq_id. +; + _name.category_id atom_site_anharmonic_ADP_Fourier_param + _name.object_id phase + _enumeration.range -1.0:1.0 + _units.code cycles - The displacive distortion of a given atom or rigid group (see - also _atom_site_rot_Fourier_param.phase) is usually parameterized - by Fourier series. Each term of the series commonly adopts two - different representations: the sine-cosine form, - Ac cos(2\\p k r)+As sin(2\\p k r), - and the modulus-argument form, - |A| cos(2\\p k r+\\f), - where k is the wave vector of the term and r is the atomic - average position. _atom_site_displace_Fourier_param.phase is the - phase (\f/2\\p) in cycles of the complex amplitude corresponding\ - to the Fourier term defined by - _atom_site_displace_Fourier.atom_site_label, - _atom_site_displace_Fourier.axis and - _atom_site_displace_Fourier.wave_vector_seq_id. + _import.get + [{'file':templ_attr.cif 'save':general_mod_param}] + + _method.purpose Evaluation + _method.expression ; - _name.category_id atom_site_displace_Fourier_param - _name.object_id phase - _type.purpose Measurand - _type.source Assigned - _type.container Single - _type.contents Real - _enumeration.default 0.0 - _enumeration.range -1.0:1.0 - _units.code cycles - loop_ - _method.purpose - _method.expression - Evaluation + With p as atom_site_anharmonic_ADP_Fourier_param + + atom_site_anharmonic_ADP_Fourier_param.phase = \ + Phase(Complex(p.cos,-p.sin))/TwoPi ; - With p as atom_site_displace_Fourier_param - atom_site_displace_Fourier_param.phase = Phase(Complex(p.cos,-p.sin)/2/Pi -; +save_ +save_atom_site_anharmonic_adp_fourier_param.phase_su -save_ + _definition.id + '_atom_site_anharmonic_ADP_Fourier_param.phase_su' + _definition.update 2024-08-02 + _description.text +; + Standard uncertainty of _atom_site_anharmonic_ADP_Fourier_param.phase +; + _name.category_id atom_site_anharmonic_ADP_Fourier_param + _name.object_id phase_su + _name.linked_item_id + '_atom_site_anharmonic_ADP_Fourier_param.phase' + _units.code cycles + _import.get [{'file':templ_attr.cif 'save':general_su}] -save_atom_site_displace_Fourier_param.sin +save_ - _definition.id '_atom_site_displace_Fourier_param.sin' - _definition.update 2017-09-28 - loop_ - _alias.definition_id - '_atom_site_displace_Fourier_param_sin' - _description.text -; +save_atom_site_anharmonic_adp_fourier_param.sin - The displacive distortion of a given atom or rigid group (see - also _atom_site_rot_Fourier_param.sin) is usually parameterized - by Fourier series. Each term of the series commonly adopts two - different representations: the sine-cosine form, - Ac cos(2\\p k r)+As sin(2\\p k r), - and the modulus-argument form, - |A| cos(2\\p k r+\\f), - where k is the wave vector of the term and r is the atomic - average position. _atom_site_displace_Fourier_param.sin is the - sine coefficient (As) corresponding to the Fourier term defined - _atom_site_displace_Fourier.atom_site_label, - _atom_site_displace_Fourier.axis, and - _atom_site_displace_Fourier.wave_vector_seq_id. Atomic or rigid-group - displacements must be expressed as fractions of the unit - cell or in angstroms if the modulations are referred to some - special axes defined by - the items belonging to the ATOM_SITES_AXES - category, through _atom_site_displace_Fourier.matrix_seq_id. - Use of _atom_sites_displace_Fourier.axes_description is deprecated - and retained only for backward compatibility. + _definition.id '_atom_site_anharmonic_ADP_Fourier_param.sin' + _definition.update 2024-04-13 + _description.text ; - _name.category_id atom_site_displace_Fourier_param - _name.object_id sin - _type.purpose Measurand - _type.source Assigned - _type.container Single - _type.contents Real - _enumeration.default 0.0 - loop_ - _method.purpose - _method.expression - Evaluation + The sine coefficient [T(j...)sn] corresponding to the Fourier term + defined by _atom_site_anharmonic_ADP_Fourier.atom_site_label, + _atom_site_anharmonic_ADP_Fourier.tens_elem and + _atom_site_anharmonic_AD_Fourier.wave_vector_seq_id. ; - With p as atom_site_displace_Fourier_param + _name.category_id atom_site_anharmonic_ADP_Fourier_param + _name.object_id sin + _units.code none + + _import.get + [{'file':templ_attr.cif 'save':general_mod_param}] - atom_site_displace_Fourier_param.sin = -p.modulus*Sin(TwoPi*p.phase) -; + _method.purpose Evaluation + _method.expression +; + With p as atom_site_anharmonic_ADP_Fourier_param + atom_site_anharmonic_ADP_Fourier_param.sin = \ + -p.modulus*Sin(TwoPi*p.phase) +; save_ -save_ATOM_SITE_DISPLACE_LEGENDRE +save_atom_site_anharmonic_adp_fourier_param.sin_su - _definition.id ATOM_SITE_DISPLACE_LEGENDRE - _definition.scope Category - _definition.class Loop - _definition.update 2024-05-17 - _description.text -; - - The set of harmonic functions used in the Fourier series describing the - Modulation functions is orthogonal and complete in the interval [0,1). - However within the x4 interval defined by a Crenel function orthogonality - is no longer preserved and therefore the Fourier coefficients are correlated - and the refinement becomes fragile. There are several ways to avoid this - technical problem (see Petricek et al., 2016). One of them is to use - orthogonal or orthogonalized sets of functions defined within the Crenel - interval. This procedure is more robust than the orthogonalization of harmonics - described in *_ORTHO. categories. Moreover these sets of functions are - complete. Two different sets of orthogonal or orthogonalized functions have - been implemented in JANA2006: Legendre polynomials and the so-called X- - harmonics. Legendre polynomials are orthogonal in the Crenel interval and can - be easily calculated by the recurrence relation: + _definition.id + '_atom_site_anharmonic_ADP_Fourier_param.sin_su' + _definition.update 2024-08-02 + _description.text +; + Standard uncertainty of _atom_site_anharmonic_ADP_Fourier_param.sin +; + _name.category_id atom_site_anharmonic_ADP_Fourier_param + _name.object_id sin_su + _name.linked_item_id '_atom_site_anharmonic_ADP_Fourier_param.sin' + _units.code none - P~0~(x) = 1 - P~1~(x) (x) = x - (n+1)P~n+1~(x) = (2n+1)x P~n~(x) - nP~n-1~(x) + _import.get [{'file':templ_attr.cif 'save':general_su}] - Notice that Legendre polynomials are restricted to one-dimensional cases and - include as a particular case the sawtooth modulation. +save_ - Data items in the ATOM_SITE_DISPLACE_LEGENDRE category record - details about the Legendre polynomials used to describe the displacive - modulations when the atomic domain of a given atom is restricted - by a Crenel function. In the case of rigid groups, items in this category would - only include the translational part of the modulation. The rotational - part would appear in a separate list of items belonging to the - ATOM_SITE_ROT_LEGENDRE category. The coefficients of each Legendre function - belong to the category ATOM_SITE_DISPLACE_LEGENDRE_PARAM and are listed - separately. +save_ATOM_SITE_ANHARMONIC_ADP_LEGENDRE - References: Petricek, V., Van Der Lee & Evain, M. (1995). - Acta Cryst. A51, 529-535. DOI 10.1107/S0108767395000365 - On the Use of Crenel Functions for Occupationally Modulated - Structures - - Petricek, V., Eigner, V., Dusek, M. & Cejchan, A. (2016). Z. - Kristallogr. 231(5), 301-312. DOI 10.1515/zkri-2015-1913 - Discontinuous modulation functions and their application for - analysis of modulated structures with the computing system JANA2006 + _definition.id ATOM_SITE_ANHARMONIC_ADP_LEGENDRE + _definition.scope Category + _definition.class Loop + _definition.update 2024-08-09 + _description.text ; - _name.category_id CIF_MS_HEAD - _name.object_id ATOM_SITE_DISPLACE_LEGENDRE - loop_ - _category_key.name '_atom_site_displace_Legendre.id' - + Data items in the ATOM_SITE_ANHARMONIC_ADP_LEGENDRE category record + details about the Legendre polynomials used to describe the + modulations of the anharmonic ADP tensor elements when the atomic + domain of a given atom is restricted by a crenel function. +; + _name.category_id CIF_MS_HEAD + _name.object_id ATOM_SITE_ANHARMONIC_ADP_LEGENDRE + _category_key.name '_atom_site_anharmonic_ADP_legendre.id' + save_ -save_atom_site_displace_Legendre.atom_site_label +save_atom_site_anharmonic_adp_legendre.atom_site_label - _definition.id '_atom_site_displace_Legendre.atom_site_label' - _definition.update 2017-09-28 - _description.text + _definition.id + '_atom_site_anharmonic_ADP_legendre.atom_site_label' + _definition.update 2024-05-02 + _description.text ; - - Modulation parameters are usually looped in separate lists. - Modulated parameters are the atom positions (displacive - modulation), the atomic occupation (occupational modulation) - and/or the anisotropic (or isotropic) ADP. - _atom_site_displace_Legendre.atom_site_label is the - code that identifies an atom or rigid group in a loop in which - the Legendre components of its displacive modulation are listed. - In the case of a rigid group, this list would only include the - translational part of its displacive modulation. The rotational - part (if any) would appear in a separate list (see - _atom_site_rot_Legendre.atom_site_label). This code must match - the _atom_site.label of the associated coordinate list and - conform to the rules described in _atom_site.label. + The code the identifies an atom in a loop in which the Legendre + components of the tensors that parameterize its anharmonic ADP + modulation are listed. This code must match the _atom_site.label of + the associated coordinate list and conform to the rules described + in _atom_site.label. ; - _name.category_id atom_site_displace_Legendre - _name.object_id atom_site_label - _name.linked_item_id '_atom_site.label' - _type.purpose Link - _type.source Related - _type.container Single - _type.contents Word + _name.category_id atom_site_anharmonic_ADP_Legendre + _name.object_id atom_site_label + _name.linked_item_id '_atom_site.label' + _type.purpose Link + _type.source Related + _type.container Single + _type.contents Code save_ -save_atom_site_displace_Legendre.axis +save_atom_site_anharmonic_adp_legendre.coeff - _definition.id '_atom_site_displace_Legendre.axis' - _definition.update 2017-09-28 - _description.text + _definition.id '_atom_site_anharmonic_ADP_Legendre.coeff' + _definition.update 2024-05-02 + _description.text ; - - A label identifying the displacement component of a given atom - or rigid group that is being parameterized by Legendre polynomials. - a, b and c are the basic lattice vectors of the reference - structure. For composites they refer to the reference structure of - each subsystem. a~1~, a~2~ and a~3~ are defined by the - items belonging to the ATOM_SITES_AXES category, through - _atom_site_displace_Legendre.matrix_seq_id. + The coefficient corresponding to the Legendre polynomial defined by + _atom_site_anharmonic_ADP_Legendre.atom_site_label, + _atom_site_anharmonic_ADP_Legendre.tens_elem and + _atom_site_anharmonic_ADP_Legendre.order. ; - _name.category_id atom_site_displace_Legendre - _name.object_id axis - _type.purpose State - _type.source Assigned - _type.container Single - _type.contents Code - loop_ - _enumeration_set.state - _enumeration_set.detail - x 'displacement along the a axis' - y 'displacement along the b axis' - z 'displacement along the c axis' - a1 'displacement along an arbitrary a1 axis' - a2 'displacement along an arbitrary a2 axis' - a3 'displacement along an arbitrary a3 axis' + _name.category_id atom_site_anharmonic_ADP_Legendre + _name.object_id coeff + _units.code none + + _import.get + [{'file':templ_attr.cif 'save':general_mod_param}] save_ -save_atom_site_displace_Legendre.coeff +save_atom_site_anharmonic_adp_legendre.coeff_su - _definition.id '_atom_site_displace_Legendre.coeff' - _definition.update 2017-09-28 - _description.text + _definition.id '_atom_site_anharmonic_ADP_Legendre.coeff_su' + _definition.update 2024-08-02 + _description.text ; - The coefficient corresponding to the Legendre function - defined by _atom_site_displace_Legendre.atom_site_label, - _atom_site_displace_Legendre.axis and _atom_site_displace_Legendre.order. - Atomic or rigid-group displacements must be expressed as fractions - of the unit cell or in angstroms if the modulations are referred to some - special axes defined by the items belonging to the - ATOM_SITES_AXES category, through _atom_site_rot_Legendre.matrix_seq_id. + Standard uncertainty of _atom_site_anharmonic_ADP_Legendre.coeff ; - _name.category_id atom_site_displace_Legendre - _name.object_id coeff - _type.purpose Measurand - _type.source Assigned - _type.container Single - _type.contents Real - _enumeration.default 0.0 + _name.category_id atom_site_anharmonic_ADP_Legendre + _name.object_id coeff_su + _name.linked_item_id '_atom_site_anharmonic_ADP_Legendre.coeff' + _units.code none + + _import.get [{'file':templ_attr.cif 'save':general_su}] save_ -save_atom_site_displace_Legendre.id - _definition.id '_atom_site_displace_Legendre.id' - _definition.update 2017-09-28 - _description.text -; +save_atom_site_anharmonic_adp_legendre.id - A code identifying each component of the displacive modulation of - a given atom or rigid group when the modulation is expressed in - terms of Legendre polynomials. In the case of a rigid group, it - applies only to the translational part of the distortion. + _definition.id '_atom_site_anharmonic_ADP_Legendre.id' + _definition.update 2024-05-02 + _description.text +; + A code identifying each component used to describe the modulation + of the tensors, expressed in terms of Legendre polynomials, that + parameterize an anharmonic ADP. ; - _name.category_id atom_site_displace_Legendre - _name.object_id id - _type.purpose Key - _type.source Related - _type.container Single - _type.contents Code + _name.category_id atom_site_anharmonic_ADP_Legendre + _name.object_id id + _type.purpose Key + _type.source Related + _type.container Single + _type.contents Code save_ -save_atom_site_displace_Legendre.matrix_seq_id +save_atom_site_anharmonic_adp_legendre.order - _definition.id '_atom_site_displace_Legendre.matrix_seq_id' - _definition.update 2017-09-28 - _description.text + _definition.id '_atom_site_anharmonic_ADP_Legendre.order' + _definition.update 2024-05-02 + _description.text ; - - A numeric code identifying the transformation matrix that defines - the arbitrary axes a1, a2 and a3 in terms of the crystallographic axes. - This code must match _atom_sites_axes.matrix_seq_id. + The order of the Legendre polynomial. ; - _name.category_id atom_site_displace_Legendre - _name.object_id matrix_seq_id - _name.linked_item_id '_atom_sites_axes.matrix_seq_id' - _type.purpose Link - _type.source Related - _type.container Single - _type.contents Code + _name.category_id atom_site_anharmonic_ADP_Legendre + _name.object_id order + _type.purpose Number + _type.source Assigned + _type.container Single + _type.contents Integer + _enumeration.range 0: save_ -save_atom_site_displace_Legendre.order +save_atom_site_anharmonic_adp_legendre.tens_elem - _definition.id '_atom_site_displace_Legendre.order' - _definition.update 2019-09-25 - _description.text + _definition.id '_atom_site_anharmonic_ADP_Legendre.tens_elem' + _definition.update 2024-05-02 + _description.text ; + A label identifying the anharmonic ADP tensor elements of a given + atom whose modulation is being parameterized by Legendre polynomials. + This code must match one of the codes listed in + 'atom_site_anharmonic_ADP.tens_elem. +; + _name.category_id atom_site_anharmonic_ADP_Legendre + _name.object_id tens_elem + _type.purpose State + _type.source Assigned + _type.container Single + _type.contents Code - The order of the Legendre polynomial. + loop_ + _enumeration_set.state + _enumeration_set.detail + C111 'average value or modulation components of C111' + C112 'average value or modulation components of C112' + C113 'average value or modulation components of C113' + C122 'average value or modulation components of C122' + C123 'average value or modulation components of C123' + C133 'average value or modulation components of C133' + C222 'average value or modulation components of C222' + C223 'average value or modulation components of C223' + C233 'average value or modulation components of C233' + C333 'average value or modulation components of C333' + D1111 'average value or modulation components of D1111' + D1112 'average value or modulation components of D1112' + D1113 'average value or modulation components of D1113' + D1122 'average value or modulation components of D1122' + D1123 'average value or modulation components of D1123' + D1133 'average value or modulation components of D1133' + D1222 'average value or modulation components of D1222' + D1223 'average value or modulation components of D1223' + D1233 'average value or modulation components of D1233' + D1333 'average value or modulation components of D1333' + D2222 'average value or modulation components of D2222' + D2223 'average value or modulation components of D2223' + D2233 'average value or modulation components of D2233' + D2333 'average value or modulation components of D2333' + D3333 'average value or modulation components of D3333' + E11111 'average value or modulation components of E11111' + E11112 'average value or modulation components of E11112' + E11113 'average value or modulation components of E11113' + E11122 'average value or modulation components of E11122' + E11123 'average value or modulation components of E11123' + E11133 'average value or modulation components of E11133' + E11222 'average value or modulation components of E11222' + E11223 'average value or modulation components of E11223' + E11233 'average value or modulation components of E11233' + E11333 'average value or modulation components of E11333' + E12222 'average value or modulation components of E12222' + E12223 'average value or modulation components of E12223' + E12233 'average value or modulation components of E12233' + E12333 'average value or modulation components of E12333' + E13333 'average value or modulation components of E13333' + E22222 'average value or modulation components of E22222' + E22223 'average value or modulation components of E22223' + E22233 'average value or modulation components of E22233' + E22333 'average value or modulation components of E22333' + E23333 'average value or modulation components of E23333' + F111111 'average value or modulation components of F111111' + F111112 'average value or modulation components of F111112' + F111113 'average value or modulation components of F111113' + F111122 'average value or modulation components of F111122' + F111123 'average value or modulation components of F111123' + F111133 'average value or modulation components of F111133' + F111222 'average value or modulation components of F111222' + F111223 'average value or modulation components of F111223' + F111233 'average value or modulation components of F111233' + F111333 'average value or modulation components of F111333' + F112222 'average value or modulation components of F112222' + F112223 'average value or modulation components of F112223' + F112233 'average value or modulation components of F112233' + F112333 'average value or modulation components of F112333' + F113333 'average value or modulation components of F113333' + F122222 'average value or modulation components of F122222' + F122223 'average value or modulation components of F122223' + F122233 'average value or modulation components of F122233' + F122333 'average value or modulation components of F122333' + F123333 'average value or modulation components of F123333' + F133333 'average value or modulation components of F133333' + F222222 'average value or modulation components of F222222' + F222223 'average value or modulation components of F222223' + F222233 'average value or modulation components of F222233' + F222333 'average value or modulation components of F222333' + F223333 'average value or modulation components of F223333' + F233333 'average value or modulation components of F233333' + F333333 'average value or modulation components of F333333' + +save_ + +save_ATOM_SITE_ANHARMONIC_ADP_ORTHO + + _definition.id ATOM_SITE_ANHARMONIC_ADP_ORTHO + _definition.scope Category + _definition.class Loop + _definition.update 2024-08-09 + _description.text ; - _name.category_id atom_site_displace_Legendre - _name.object_id order - _type.purpose Key - _type.source Assigned - _type.container Single - _type.contents Integer - _enumeration.range 0: + Data items in the ATOM_SITE_ANHARMONIC_ADP_ORTHO category record + details about the orthogonalized functions defined to solve + correlation problems during the refinement of the modulations of the + anharmonic ADP tensor elements, when the atomic domain of a given + atom is restricted by a crenel function. The functions are constructed + selecting Fourier harmonics until the desired degree of orthogonality + and completeness is reached (see + _atom_site_occ_crenel.ortho_eps). +; + _name.category_id CIF_MS_HEAD + _name.object_id ATOM_SITE_ANHARMONIC_ADP_ORTHO + _category_key.name '_atom_site_anharmonic_ADP_ortho.id' save_ -save_ATOM_SITE_DISPLACE_LEGENDRE_PARAM +save_atom_site_anharmonic_adp_ortho.atom_site_label - _definition.id ATOM_SITE_DISPLACE_LEGENDRE_PARAM - _definition.scope Category - _definition.class Loop - _definition.update 2024-05-17 - _description.text + _definition.id + '_atom_site_anharmonic_ADP_ortho.atom_site_label' + _definition.update 2024-04-17 + _description.text ; + The code that identifies an atom in a loop in which the ortho + components of the tensors that parameterize its anharmonic ADP + modulation are listed. This code must match the _atom_site.label of + the associated coordinate list and conform to the rules described + in _atom_site.label. - Data items in the ATOM_SITE_DISPLACE_LEGENDRE_PARAM category - record details about the coefficients of the Legendre polynomials - functions defined in ATOM_SITE_DISPLACE_LEGENDRE and used to - describe the displacive modulation of an atom or rigid group. - In the case of rigid groups, items in this category would - only include the translational part of the modulation. The - rotational part would appear in a separate list of items - belonging to the ATOM_SITE_ROT_LEGENDRE_PARAM category. + Notice that the global results could also be expressed (losing + information about the orthogonalized functions )using the data items + defined in the categories ATOM_SITE_ANHARMONIC_ADP_FOURIER and + ATOM_SITE_ANHARMONIC_ADP_FOURIER_PARAM. ; - _name.category_id CIF_MS_HEAD - _name.object_id ATOM_SITE_DISPLACE_LEGENDRE_PARAM - loop_ - _category_key.name '_atom_site_displace_Legendre_param.id' + _name.category_id atom_site_anharmonic_ADP_ortho + _name.object_id atom_site_label + _name.linked_item_id '_atom_site.label' + _type.purpose Link + _type.source Related + _type.container Single + _type.contents Code save_ -### JRH Notes: is there any reason to have this as a separate category -### if there is a one-to-one relationship between the id of this category -### and the id of the parent category? +save_atom_site_anharmonic_adp_ortho.coeff -save_atom_site_displace_Legendre_param.coeff - - _definition.id '_atom_site_displace_Legendre_param.coeff' - _definition.update 2017-09-28 - _description.text + _definition.id '_atom_site_anharmonic_ADP_ortho.coeff' + _definition.update 2024-04-17 + _description.text ; - - The coefficient corresponding to the Legendre function - defined by _atom_site_displace_Legendre.atom_site_label, - _atom_site_displace_Legendre.axis and _atom_site_displace_Legendre.order. - Atomic or rigid-group displacements must be expressed as fractions - of the unit cell or in angstroms if the modulations are referred to some - special axes defined by the items belonging to the - ATOM_SITES_AXES category, through _atom_site_rot_Legendre.matrix_seq_id. + The coefficient, corresponding to the orthogonalized function + defined by _atom_site_anharmonic_ADP_ortho.atom_site_label, + _atom_site_anharmonic_ADP_ortho.tens_elem and + _atom_site_anharmonic_ADP_ortho.func_id. ; - _name.category_id atom_site_displace_Legendre_param - _name.object_id coeff - _type.purpose Measurand - _type.source Assigned - _type.container Single - _type.contents Real - _enumeration.default 0.0 + _name.category_id atom_site_anharmonic_ADP_ortho + _name.object_id coeff + _units.code none + + _import.get + [{'file':templ_attr.cif 'save':general_mod_param}] save_ -save_atom_site_displace_Legendre_param.id +save_atom_site_anharmonic_adp_ortho.coeff_su - _definition.id '_atom_site_displace_Legendre_param.id' - _definition.update 2017-09-28 - _description.text + _definition.id '_atom_site_anharmonic_ADP_ortho.coeff_su' + _definition.update 2024-08-02 + _description.text ; - - A code identifying the coefficient of each Legendre polynomial describing the displacive - modulation of a given atom or rigid group. In the case of a rigid - group, it applies only to the translational part of the - distortion. This code must match _atom_site_displace_Legendre.id. + Standard uncertainty of _atom_site_anharmonic_ADP_ortho.coeff ; - _name.category_id atom_site_displace_Legendre_param - _name.object_id id - _name.linked_item_id '_atom_site_displace_Legendre.id' - _type.purpose Link - _type.source Related - _type.container Single - _type.contents Code + _name.category_id atom_site_anharmonic_ADP_ortho + _name.object_id coeff_su + _name.linked_item_id '_atom_site_anharmonic_ADP_ortho.coeff' + _units.code none + + _import.get [{'file':templ_attr.cif 'save':general_su}] save_ -save_ATOM_SITE_DISPLACE_ORTHO +save_atom_site_anharmonic_adp_ortho.func_id - _definition.id ATOM_SITE_DISPLACE_ORTHO - _definition.scope Category - _definition.class Loop - _definition.update 2024-05-17 - _description.text + _definition.id '_atom_site_anharmonic_ADP_ortho.func_id' + _definition.update 2024-04-17 + _description.text ; - - Data items in the ATOM_SITE_DISPLACE_ORTHO category record - details about the orthogonalized functions defined to solve - correlation problems during the refinement of displacive - modulations when the atomic domain of a given atom is restricted - by a Crenel function. The functions are constructed selecting - Fourier harmonics until the desired degree of orthogonality and - completeness is reached (see - _atom_site_occ_special_func.crenel_ortho_eps). - In the case of rigid groups, items in this category would only - include the translational part of the modulation. The rotational - part would appear in a separate list of items belonging to the - ATOM_SITE_ROT_ORTHO category. The coefficients of each - orthogonalized function belong to the category - ATOM_SITE_DISPLACE_ORTHO_PARAM and are listed separately. - - Notice that the global results could also be expressed (losing - information) using the data items defined in the categories - ATOM_SITE_DISPLACE_FOURIER and ATOM_SITE_DISPLACE_FOURIER_PARAM. + A code identifying the orthogonalized function used in the structural + model to describe the anharmonic tensor elements modulation + of an atom, when orthogonalized functions are used. This code must + match _atom_sites_ortho.func_id. ; - _name.category_id CIF_MS_HEAD - _name.object_id ATOM_SITE_DISPLACE_ORTHO - loop_ - _category_key.name '_atom_site_displace_ortho.id' - + _name.category_id atom_site_anharmonic_ADP_ortho + _name.object_id func_id + _name.linked_item_id '_atom_sites_ortho.func_id' + _type.purpose Link + _type.source Related + _type.container Single + _type.contents Code + save_ -save_atom_site_displace_ortho.atom_site_label +save_atom_site_anharmonic_adp_ortho.id - _definition.id '_atom_site_displace_ortho.atom_site_label' - _definition.update 2017-09-28 - _description.text + _definition.id '_atom_site_anharmonic_ADP_ortho.id' + _definition.update 2024-04-17 + _description.text ; - - Modulation parameters are usually looped in separate lists. - Modulated parameters are the atom positions (displacive - modulation), the atomic occupation (occupational modulation) - and/or the anisotropic (or isotropic) ADP. - _atom_site_displace_ortho.atom_site_label is the - code that identifies an atom or rigid group in a loop in which - the ortho components of its displacive modulation are listed. - In the case of a rigid group, this list would only include the - translational part of its displacive modulation. The rotational - part (if any) would appear in a separate list (see - _atom_site_rot_ortho.atom_site_label). This code must match - the _atom_site.label of the associated coordinate list and - conform to the rules described in _atom_site.label. + A code identifying each component of the ADP modulation of + a given atom when the modulation is expressed in terms of ortho + series. ; - _name.category_id atom_site_displace_ortho - _name.object_id atom_site_label - _name.linked_item_id '_atom_site.label' - _type.purpose Link - _type.source Related - _type.container Single - _type.contents Word + _name.category_id atom_site_anharmonic_ADP_ortho + _name.object_id id + _type.purpose Key + _type.source Related + _type.container Single + _type.contents Code save_ -save_atom_site_displace_ortho.axis +save_atom_site_anharmonic_adp_ortho.tens_elem - _definition.id '_atom_site_displace_ortho.axis' - _definition.update 2017-09-28 - _description.text + _definition.id '_atom_site_anharmonic_ADP_ortho.tens_elem' + _definition.update 2024-04-17 + _description.text ; - - A label identifying the displacement component of a given atom - or rigid group that is being parameterized by orthogonalized - functions. a, b and c are the basic lattice vectors of the reference - structure. For composites they refer to the reference structure of - each subsystem. a~1~, a~2~ and a~3~ are defined by the - items belonging to the ATOM_SITES_AXES category, through - _atom_site_displace_ortho.matrix_seq_id. + A code identifying each component used to describe the modulation + of the tensors, expressed in terms of orthogonalized functions, that + parameterize an anharmonic ADP. ; - _name.category_id atom_site_displace_ortho - _name.object_id axis - _type.purpose State - _type.source Assigned - _type.container Single - _type.contents Code + _name.category_id atom_site_anharmonic_ADP_ortho + _name.object_id tens_elem + _type.purpose State + _type.source Assigned + _type.container Single + _type.contents Code + loop_ _enumeration_set.state _enumeration_set.detail - x 'displacement along the a axis' - y 'displacement along the b axis' - z 'displacement along the c axis' - a1 'displacement along an arbitrary a1 axis' - a2 'displacement along an arbitrary a2 axis' - a3 'displacement along an arbitrary a3 axis' + C111 'average value or modulation components of C111' + C112 'average value or modulation components of C112' + C113 'average value or modulation components of C113' + C122 'average value or modulation components of C122' + C123 'average value or modulation components of C123' + C133 'average value or modulation components of C133' + C222 'average value or modulation components of C222' + C223 'average value or modulation components of C223' + C233 'average value or modulation components of C233' + C333 'average value or modulation components of C333' + D1111 'average value or modulation components of D1111' + D1112 'average value or modulation components of D1112' + D1113 'average value or modulation components of D1113' + D1122 'average value or modulation components of D1122' + D1123 'average value or modulation components of D1123' + D1133 'average value or modulation components of D1133' + D1222 'average value or modulation components of D1222' + D1223 'average value or modulation components of D1223' + D1233 'average value or modulation components of D1233' + D1333 'average value or modulation components of D1333' + D2222 'average value or modulation components of D2222' + D2223 'average value or modulation components of D2223' + D2233 'average value or modulation components of D2233' + D2333 'average value or modulation components of D2333' + D3333 'average value or modulation components of D3333' + E11111 'average value or modulation components of E11111' + E11112 'average value or modulation components of E11112' + E11113 'average value or modulation components of E11113' + E11122 'average value or modulation components of E11122' + E11123 'average value or modulation components of E11123' + E11133 'average value or modulation components of E11133' + E11222 'average value or modulation components of E11222' + E11223 'average value or modulation components of E11223' + E11233 'average value or modulation components of E11233' + E11333 'average value or modulation components of E11333' + E12222 'average value or modulation components of E12222' + E12223 'average value or modulation components of E12223' + E12233 'average value or modulation components of E12233' + E12333 'average value or modulation components of E12333' + E13333 'average value or modulation components of E13333' + E22222 'average value or modulation components of E22222' + E22223 'average value or modulation components of E22223' + E22233 'average value or modulation components of E22233' + E22333 'average value or modulation components of E22333' + E23333 'average value or modulation components of E23333' + F111111 'average value or modulation components of F111111' + F111112 'average value or modulation components of F111112' + F111113 'average value or modulation components of F111113' + F111122 'average value or modulation components of F111122' + F111123 'average value or modulation components of F111123' + F111133 'average value or modulation components of F111133' + F111222 'average value or modulation components of F111222' + F111223 'average value or modulation components of F111223' + F111233 'average value or modulation components of F111233' + F111333 'average value or modulation components of F111333' + F112222 'average value or modulation components of F112222' + F112223 'average value or modulation components of F112223' + F112233 'average value or modulation components of F112233' + F112333 'average value or modulation components of F112333' + F113333 'average value or modulation components of F113333' + F122222 'average value or modulation components of F122222' + F122223 'average value or modulation components of F122223' + F122233 'average value or modulation components of F122233' + F122333 'average value or modulation components of F122333' + F123333 'average value or modulation components of F123333' + F133333 'average value or modulation components of F133333' + F222222 'average value or modulation components of F222222' + F222223 'average value or modulation components of F222223' + F222233 'average value or modulation components of F222233' + F222333 'average value or modulation components of F222333' + F223333 'average value or modulation components of F223333' + F233333 'average value or modulation components of F233333' + F333333 'average value or modulation components of F333333' + +save_ + +save_ATOM_SITE_ANHARMONIC_ADP_XHARM + + _definition.id ATOM_SITE_ANHARMONIC_ADP_XHARM + _definition.scope Category + _definition.class Loop + _definition.update 2024-08-09 + _description.text +; + Data items in the ATOM_SITE_ANHARMONIC_ADP_XHARM category record + details about the x-harmonics used to describe the modulations of + the anharmonic ADP tensor elements when the atomic domain of a + given atom is restricted by a crenel function. +; + _name.category_id CIF_MS_HEAD + _name.object_id ATOM_SITE_ANHARMONIC_ADP_XHARM + _category_key.name '_atom_site_anharmonic_ADP_xharm.id' save_ -save_atom_site_displace_ortho.coeff +save_atom_site_anharmonic_adp_xharm.atom_site_label - _definition.id '_atom_site_displace_ortho.coeff' - _definition.update 2014-06-27 - _description.text + _definition.id + '_atom_site_anharmonic_ADP_xharm.atom_site_label' + _definition.update 2024-05-02 + _description.text ; - - The coefficient corresponding to the orthogonalized function - Defined by _atom_site_displace_ortho.atom_site_label, - _atom_site_displace_ortho.axis and _atom_site_displace_ortho.func_id. - Atomic or rigid-group displacements must be expressed as fractions - of the unit cell or in angstroms if the modulations are referred to some - special axes defined by the items belonging to the - ATOM_SITES_AXES category, through _atom_site_rot_ortho.matrix_seq_id. + The code the identifies an atom in a loop in which the x-harmonics + components of the tensors that parameterize its anharmonic ADP + modulation are listed. This code must match the _atom_site.label of + the associated coordinate list and conform to the rules described + in _atom_site.label. ; - _name.category_id atom_site_displace_ortho - _name.object_id coeff - _type.purpose Measurand - _type.source Assigned - _type.container Single - _type.contents Real - _enumeration.default 0.0 + _name.category_id atom_site_anharmonic_ADP_xharm + _name.object_id atom_site_label + _name.linked_item_id '_atom_site.label' + _type.purpose Link + _type.source Related + _type.container Single + _type.contents Code save_ -save_atom_site_displace_ortho.func_id +save_atom_site_anharmonic_adp_xharm.coeff - _definition.id '_atom_site_displace_ortho.func_id' - _definition.update 2017-09-28 - _description.text + _definition.id '_atom_site_anharmonic_ADP_xharm.coeff' + _definition.update 2024-05-02 + _description.text ; - - A code identifying the orthogonalized function used in the - structural model to describe the displacive modulation of an atom - or rigid group. In the case of a rigid group, it applies only - to the translational part of the distortion. This code must match - _atom_sites_ortho_func_id. + The coefficient, corresponding to the x-harmonic defined by + _atom_site_anharmonic_ADP_xharm.atom_site_label, + _atom_site_anharmonic_ADP_xharm.tens_elem and + _atom_site_anharmonic_ADP_xharm.order. ; - _name.category_id atom_site_displace_ortho - _name.object_id func_id - _name.linked_item_id '_atom_sites_ortho.func_id' - _type.purpose Link - _type.source Related - _type.container Single - _type.contents Code + _name.category_id atom_site_anharmonic_ADP_xharm + _name.object_id coeff + _units.code none + + _import.get + [{'file':templ_attr.cif 'save':general_mod_param}] save_ -save_atom_site_displace_ortho.id +save_atom_site_anharmonic_adp_xharm.coeff_su - _definition.id '_atom_site_displace_ortho.id' - _definition.update 2014-06-27 - _description.text + _definition.id '_atom_site_anharmonic_ADP_xharm.coeff_su' + _definition.update 2024-08-02 + _description.text ; - - A code identifying each component of the displacive modulation of - a given atom or rigid group when the modulation is expressed in - terms of ortho series. In the case of a rigid group, it - applies only to the translational part of the distortion. + Standard uncertainty of _atom_site_anharmonic_ADP_xharm.coeff ; - _name.category_id atom_site_displace_ortho - _name.object_id id - _type.purpose Key - _type.source Related - _type.container Single - _type.contents Code + _name.category_id atom_site_anharmonic_ADP_xharm + _name.object_id coeff_su + _name.linked_item_id '_atom_site_anharmonic_ADP_xharm.coeff' + _units.code none + + _import.get [{'file':templ_attr.cif 'save':general_su}] save_ -save_atom_site_displace_ortho.matrix_seq_id +save_atom_site_anharmonic_adp_xharm.id - _definition.id '_atom_site_displace_ortho.matrix_seq_id' - _definition.update 2014-06-27 - _description.text + _definition.id '_atom_site_anharmonic_ADP_xharm.id' + _definition.update 2024-05-02 + _description.text ; - - A numeric code identifying the transformation matrix that defines - the arbitrary axes a1, a2 and a3 in terms of the crystallographic axes. - This code must match _atom_sites_axes.matrix_seq_id. + A code identifying each component used to describe the modulation + of the tensors, expressed in terms of x-harmonics, that + parameterize an anharmonic ADP. ; - _name.category_id atom_site_displace_ortho - _name.object_id matrix_seq_id - _name.linked_item_id '_atom_sites_axes.matrix_seq_id' - _type.purpose Link - _type.source Related - _type.container Single - _type.contents Code + _name.category_id atom_site_anharmonic_ADP_xharm + _name.object_id id + _type.purpose Key + _type.source Related + _type.container Single + _type.contents Code save_ -save_ATOM_SITE_DISPLACE_ORTHO_PARAM +save_atom_site_anharmonic_adp_xharm.order - _definition.id ATOM_SITE_DISPLACE_ORTHO_PARAM - _definition.scope Category - _definition.class Loop - _definition.update 2024-05-17 - _description.text + _definition.id '_atom_site_anharmonic_ADP_xharm.order' + _definition.update 2024-05-02 + _description.text ; - - Data items in the ATOM_SITE_DISPLACE_ORTHO_PARAM category - record details about the coefficients of the orthogonolized - functions defined in ATOM_SITE_DISPLACE_ORTHO and used to - describe the displacive modulation of an atom or rigid group. - In the case of rigid groups, items in this category would - only include the translational part of the modulation. The - rotational part would appear in a separate list of items - belonging to the ATOM_SITE_ROT_ORTHO_PARAM category. - + The order of each x-harmonic function. ; - _name.category_id CIF_MS_HEAD - _name.object_id ATOM_SITE_DISPLACE_ORTHO_PARAM - loop_ - _category_key.name '_atom_site_displace_ortho_param.id' + _name.category_id atom_site_anharmonic_ADP_xharm + _name.object_id order + _type.purpose Number + _type.source Assigned + _type.container Single + _type.contents Integer + _enumeration.range 0: save_ -save_atom_site_displace_ortho_param.coeff +save_atom_site_anharmonic_adp_xharm.tens_elem - _definition.id '_atom_site_displace_ortho_param.coeff' - _definition.update 2014-06-27 - _description.text + _definition.id '_atom_site_anharmonic_ADP_xharm.tens_elem' + _definition.update 2024-08-06 + _description.text ; - - The coefficient corresponding to the orthogonalized function - Defined by _atom_site_displace_ortho.atom_site_label, - _atom_site_displace_ortho.axis and _atom_site_displace_ortho.func_id. - Atomic or rigid-group displacements must be expressed as fractions - of the unit cell or in angstroms if the modulations are referred to some - special axes defined by the items belonging to the - ATOM_SITES_AXES category, through _atom_site_rot_ortho.matrix_seq_id. + A label identifying the anharmonic ADP tensor elements of a given + atom whose modulation is being parameterized by x-harmonics. ; - _name.category_id atom_site_displace_ortho_param - _name.object_id coeff - _type.purpose Measurand - _type.source Assigned - _type.container Single - _type.contents Real - _enumeration.default 0.0 + _name.category_id atom_site_anharmonic_ADP_xharm + _name.object_id tens_elem + _type.purpose State + _type.source Assigned + _type.container Single + _type.contents Code + + loop_ + _enumeration_set.state + _enumeration_set.detail + C111 'average value or modulation components of C111' + C112 'average value or modulation components of C112' + C113 'average value or modulation components of C113' + C122 'average value or modulation components of C122' + C123 'average value or modulation components of C123' + C133 'average value or modulation components of C133' + C222 'average value or modulation components of C222' + C223 'average value or modulation components of C223' + C233 'average value or modulation components of C233' + C333 'average value or modulation components of C333' + D1111 'average value or modulation components of D1111' + D1112 'average value or modulation components of D1112' + D1113 'average value or modulation components of D1113' + D1122 'average value or modulation components of D1122' + D1123 'average value or modulation components of D1123' + D1133 'average value or modulation components of D1133' + D1222 'average value or modulation components of D1222' + D1223 'average value or modulation components of D1223' + D1233 'average value or modulation components of D1233' + D1333 'average value or modulation components of D1333' + D2222 'average value or modulation components of D2222' + D2223 'average value or modulation components of D2223' + D2233 'average value or modulation components of D2233' + D2333 'average value or modulation components of D2333' + D3333 'average value or modulation components of D3333' + E11111 'average value or modulation components of E11111' + E11112 'average value or modulation components of E11112' + E11113 'average value or modulation components of E11113' + E11122 'average value or modulation components of E11122' + E11123 'average value or modulation components of E11123' + E11133 'average value or modulation components of E11133' + E11222 'average value or modulation components of E11222' + E11223 'average value or modulation components of E11223' + E11233 'average value or modulation components of E11233' + E11333 'average value or modulation components of E11333' + E12222 'average value or modulation components of E12222' + E12223 'average value or modulation components of E12223' + E12233 'average value or modulation components of E12233' + E12333 'average value or modulation components of E12333' + E13333 'average value or modulation components of E13333' + E22222 'average value or modulation components of E22222' + E22223 'average value or modulation components of E22223' + E22233 'average value or modulation components of E22233' + E22333 'average value or modulation components of E22333' + E23333 'average value or modulation components of E23333' + F111111 'average value or modulation components of F111111' + F111112 'average value or modulation components of F111112' + F111113 'average value or modulation components of F111113' + F111122 'average value or modulation components of F111122' + F111123 'average value or modulation components of F111123' + F111133 'average value or modulation components of F111133' + F111222 'average value or modulation components of F111222' + F111223 'average value or modulation components of F111223' + F111233 'average value or modulation components of F111233' + F111333 'average value or modulation components of F111333' + F112222 'average value or modulation components of F112222' + F112223 'average value or modulation components of F112223' + F112233 'average value or modulation components of F112233' + F112333 'average value or modulation components of F112333' + F113333 'average value or modulation components of F113333' + F122222 'average value or modulation components of F122222' + F122223 'average value or modulation components of F122223' + F122233 'average value or modulation components of F122233' + F122333 'average value or modulation components of F122333' + F123333 'average value or modulation components of F123333' + F133333 'average value or modulation components of F133333' + F222222 'average value or modulation components of F222222' + F222223 'average value or modulation components of F222223' + F222233 'average value or modulation components of F222233' + F222333 'average value or modulation components of F222333' + F223333 'average value or modulation components of F223333' + F233333 'average value or modulation components of F233333' + F333333 'average value or modulation components of F333333' save_ -save_atom_site_displace_ortho_param.id +save_ATOM_SITE_DISPLACE_FOURIER - _definition.id '_atom_site_displace_ortho_param.id' - _definition.update 2014-06-27 - _description.text + _definition.id ATOM_SITE_DISPLACE_FOURIER + _definition.scope Category + _definition.class Loop + _definition.update 2024-08-09 + _description.text ; - - A code identifying the coefficient of each term present in the - series of orthogonalized functions describing the displacive - modulation of a given atom or rigid group. In the case of a rigid - group, it applies only to the translational part of the - distortion. This code must match _atom_site_displace_ortho.id. + Data items in the ATOM_SITE_DISPLACE_FOURIER category record + details about the Fourier components of the displacive modulation + of an atom site in a modulated structure. In the case of rigid + groups, items in this category would only include the + translational part of the modulation. The rotational part would + appear in a separate list of items belonging to the + ATOM_SITE_ROT_FOURIER category. The (in general complex) + coefficients of each Fourier component belong to the child category + ATOM_SITE_DISPLACE_FOURIER_PARAM and may be listed separately. +; + _name.category_id CIF_MS_HEAD + _name.object_id ATOM_SITE_DISPLACE_FOURIER + _category_key.name '_atom_site_displace_Fourier.id' + _description_example.case +; + #\#CIF_2.0 + + data_I + + # - - - - data truncated for brevity - - - - + + loop_ + _cell_wave_vector.seq_id + _cell_wave_vector.xyz + 1 [0.00338(6) 0.15278(14) -0.0138(3)] + 2 [0.63105(7) 1.07460(17) -0.4438(3)] + + loop_ + _atom_site.type_symbol + _atom_site.label + _atom_site.subsystem_code + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.U_iso_or_equiv + _atom_site.calc_flag + _atom_site.occupancy + Sn Sn H 0 0 0 0.01480(12) d 0.851(2) + Cu Cu H 0.0029(9) 0.0057(5) 0.1147(3) 0.0229(11) d 0.149(2) + S S1 H 0.5033(2) 0.84278(12) 0.12342(7) 0.0177(3) d 1 + Pb Pb Q 0.05541(5) 0.24113(4) 0.36783(2) 0.03573(12) d 0.701(10) + Sb Sb Q 0.055408 0.241132 0.367832 0.03573(12) d 0.299(10) + S S2 Q -0.0402(3) 0.2583(2) 0.59639(13) 0.0310(4) d 1 + + loop_ + _atom_site_Fourier_wave_vector.seq_id + _atom_site_Fourier_wave_vector.xyz + _atom_site_Fourier_wave_vector.q_coeff_seq_id + _atom_site_Fourier_wave_vector.q_coeff + 1 [0.00338 0.15278 -0.0138] [1] [1] + 2 [0.63105 1.07460 -0.4438] [2] [1] + 3 [0.00676 0.30556 -0.0276] [1] [2] + 4 [0.01014 0.45834 -0.0414] [1] [2] + 5 [0.01352 0.61112 -0.0552] [1] [2] + 6 [0.63443 1.22738 -0.4576] [1 2] [1 1] + + loop_ + _atom_site_displace_Fourier.id + _atom_site_displace_Fourier.atom_site_label + _atom_site_displace_Fourier.axis + _atom_site_displace_Fourier.wave_vector_seq_id + _atom_site_displace_Fourier_param.cos + _atom_site_displace_Fourier_param.sin + Sn_x_1 Sn x 1 0 -0.00159(16) + Sn_y_1 Sn y 1 0 -0.00481(8) + Sn_z_1 Sn z 1 0 -0.06455(5) + Sn_x_3 Sn x 3 0 0.00004(18) + Sn_y_3 Sn y 3 0 -0.00395(8) + Sn_z_3 Sn z 3 0 -0.00108(5) + Sn_x_4 Sn x 4 0 0.0003(2) + Sn_y_4 Sn y 4 0 -0.00075(10) + Sn_z_4 Sn z 4 0 0.00042(6) + Cu_x_1 Cu x 1 0.0018(11) -0.0012(13) + Cu_y_1 Cu y 1 0.0184(6) -0.0092(6) + Cu_z_1 Cu z 1 -0.0013(4) -0.0611(4) + Sb_x_5 Sb x 5 -0.00129(15) -0.00043(15) + Sb_y_5 Sb y 5 -0.00002(10) 0.00106(10) + Sb_z_5 Sb z 5 0.00023(6) 0.00015(6) + Sb_x_6 Sb x 6 -0.0053(3) 0.0022(3) + Sb_y_6 Sb y 6 0.00496(16) -0.00435(17) + Sb_z_6 Sb z 6 0.00287(9) 0.00189(9) + # - - - - data truncated for brevity - - - - + + #====================================================================== + + Example based on the article: + Michel Evain, Vaclav Petricek, Yves Moelo and Colette Maurel (2006) + Acta Cryst. B62, 775-789. doi:10.1107/S010876810602547X + First (3 + 2)-dimensional superspace approach to the structure of + levyclaudite-(Sb), a member of the cylindrite-type minerals +; + +save_ + +save_atom_site_displace_fourier.atom_site_label + + _definition.id '_atom_site_displace_Fourier.atom_site_label' + _alias.definition_id '_atom_site_displace_Fourier_atom_site_label' + _definition.update 2024-07-31 + _description.text +; + Modulation parameters are usually looped in separate lists. + Modulated parameters are the atom positions (displacive + modulation), the atomic occupation (occupational modulation) + and the isotropic or anisotropic (harmonic or anharmonic) ADPs. + _atom_site_displace_Fourier.atom_site_label is the code that + identifies an atom or rigid group in a loop in which the Fourier + components of its displacive modulation are listed. In the case + of a rigid group, this list would only include the translational + part of its displacive modulation. The rotational part (if any) + would appear in a separate list (see + _atom_site_rot_Fourier.atom_site_label). This code must match + the _atom_site.label of the associated coordinate list and + conform to the rules described in _atom_site.label. ; - _name.category_id atom_site_displace_ortho_param - _name.object_id id - _name.linked_item_id '_atom_site_displace_ortho.id' - _type.purpose Link - _type.source Related - _type.container Single - _type.contents Code + _name.category_id atom_site_displace_Fourier + _name.object_id atom_site_label + _name.linked_item_id '_atom_site.label' + _type.purpose Link + _type.source Related + _type.container Single + _type.contents Code save_ -save_ATOM_SITE_DISPLACE_SPECIAL_FUNC +save_atom_site_displace_fourier.axis - _definition.id ATOM_SITE_DISPLACE_SPECIAL_FUNC - _definition.scope Category - _definition.class Loop - _definition.update 2024-05-17 - _description.text + _definition.id '_atom_site_displace_Fourier.axis' + _alias.definition_id '_atom_site_displace_Fourier_axis' + _definition.update 2024-07-27 + _description.text ; + A label identifying the displacement component of a given atom + or rigid group that is being parameterized by Fourier series. a, + b and c are the basic lattice vectors of the reference structure. + For composites they refer to the reference structure of each + subsystem. a~1~, a~2~ and a~3~ are defined by the + items belonging to the ATOM_SITES_AXES category, through + _atom_site_displace_Fourier.matrix_seq_id. + Use of _atom_sites_displace_Fourier.axes_description is DEPRECATED + and retained only for backward compatibility. - Data items in the ATOM_SITE_DISPLACE_SPECIAL_FUNC category record - details about the displacive modulation of an atom site in a - modulated structure when it is not described by Fourier series. - Special functions are effective in some cases where the - modulations are highly anharmonic, since the number of parameters - is drastically reduced. However, they are in general - discontinuous or with discontinuous derivatives and therefore - these functions describe an ideal situation that never occurs - in a real modulated crystal. Up to now, only a few types of - special functions have been used and all of them come from the - JANA2006 suite of programs (Petricek, Dusek & Palatinus, 2014). - Although this approach is far from - being general, it has the advantage that the functions are - tightly defined and therefore the atomic displacements and - occupations can be calculated easily. In this dictionary, - only the special functions available in JANA2006 have been - included. These are: - (1) Sawtooth functions for the displacive modulation of atoms and - rigid groups. - (2) Zig-Zag functions for the displacive modulation of atoms and - rigid groups. - (3) Crenel functions for the occupational modulation of atoms - and rigid groups. Both of these only apply to - one-dimensional modulated structures. - - References: Petricek, V., Dusek, M. & Palatinus, L. (2014). - Z. Kristallogr. 229(5), 345-352. DOI 10.1515/zkri-2014-1737 - Crystallographic Computing System JANA2006: General features - - Petricek, V., Eigner, V., Dusek, M. & Cejchan, A. (2016). Z. - Kristallogr. 231(5), 301-312. DOI 10.1515/zkri-2015-1913 - Discontinuous modulation functions and their application for - analysis of modulated structures with the computing system JANA2006 ; - _name.category_id CIF_MS_HEAD - _name.object_id ATOM_SITE_DISPLACE_SPECIAL_FUNC - loop_ - _category_key.name '_atom_site_displace_special_func.atom_site_label' - -save_ + _name.category_id atom_site_displace_Fourier + _name.object_id axis + _type.purpose State + _type.source Assigned + _type.container Single + _type.contents Code - -save_atom_site_displace_special_func.atom_site_label - - _definition.id '_atom_site_displace_special_func.atom_site_label' - _definition.update 2014-06-27 loop_ - _alias.definition_id - '_atom_site_displace_special_func_atom_site_label' - _description.text + _enumeration_set.state + _enumeration_set.detail + x ; - - The code that identifies an atom or rigid group in a loop in which - the special function that describes its displacive modulation is being - defined. This code must match the _atom_site.label of the - associated coordinate list and conform to the rules described in - _atom_site.label. + displacement along the a axis +; + y +; + displacement along the b axis +; + z +; + displacement along the c axis +; + a1 +; + displacement along the first axis after applying + _atom_sites_axes.matrix +; + a2 +; + displacement along the second axis after applying + _atom_sites_axes.matrix +; + a3 +; + displacement along the third axis after applying + _atom_sites_axes.matrix ; - _name.category_id atom_site_displace_special_func - _name.object_id atom_site_label - _name.linked_item_id '_atom_site.label' - _type.purpose Link - _type.source Related - _type.container Single - _type.contents Word save_ -save_atom_site_displace_special_func.matrix_seq_id +save_atom_site_displace_fourier.id - _definition.id '_atom_site_displace_special_func.matrix_seq_id' - _definition.update 2017-09-28 - _description.text + _definition.id '_atom_site_displace_Fourier.id' + _alias.definition_id '_atom_site_displace_Fourier_id' + _definition.update 2014-06-27 + _description.text ; - - A numeric code identifying the transformation matrix that defines - the arbitrary axes a1, a2 and a3 in terms of the crystallographic axes. - This code must match _atom_sites_axes.matrix_seq_id. + A code identifying each component of the displacive modulation of + a given atom or rigid group when the modulation is expressed in + terms of Fourier series. In the case of a rigid group, it + applies only to the translational part of the distortion. ; - _name.category_id atom_site_displace_special_func - _name.object_id matrix_seq_id - _name.linked_item_id '_atom_sites_axes.matrix_seq_id' - _type.purpose Link - _type.source Related - _type.container Single - _type.contents Code + _name.category_id atom_site_displace_Fourier + _name.object_id id + _type.purpose Key + _type.source Assigned + _type.container Single + _type.contents Code save_ -save_atom_site_displace_special_func.sawtooth +save_atom_site_displace_fourier.matrix_seq_id - _definition.id '_atom_site_displace_special_func.sawtooth' - _definition.update 2019-04-01 - _description.text -; + _definition.id '_atom_site_displace_Fourier.matrix_seq_id' + _definition.update 2024-08-01 + _name.category_id atom_site_displace_Fourier + _name.object_id matrix_seq_id - _atom_site_displace_special_func_sawtooth_ items are the - adjustable parameters of a sawtooth function. - A displacive sawtooth function along the internal space is - defined as follows: - [ux, uy, uz] = 2* [ax, ay, az] * ((x4-c)/w) + _import.get + [{'file':templ_attr.cif 'save':transf_matrix_id}] - for x4 belonging to the interval [c-(w/2), c+(w/2)], where ax, - ay and az are the amplitudes (maximum displacements) - along each crystallographic axis, w is its width, x4 is the - internal coordinate and c is the centre of the function in - internal space. ux, uy and uz must be expressed in relative - units or in angstroms if the modulations are referred to some - special axes defined by the items belonging to the ATOM_SITES_AXES - category, through _atom_site_displace_special_funcs.matrix_seq_id. - - The use of this function is restricted to - one-dimensional modulated structures. For more details, see - the manual for JANA2006 (Petricek, Dusek & Palatinus, 2014) and - (Petricek, Eigner, Dusek & Cejchan, 2016). In the case of rigid groups, - items in this - category would only include the translational part of the modulation. - The rotational part would appear in a separate list of items belonging - to the ATOM_SITE_ROT_SPECIAL_FUNC category. +save_ - References: Petricek, V., Dusek, M. & Palatinus, L. (2014). - Z. Kristallogr. 229(5), 345-352. DOI 10.1515/zkri-2014-1737 - Crystallographic Computing System JANA2006: General features +save_atom_site_displace_fourier.wave_vector_seq_id - Petricek, V., Eigner, V., Dusek, M. & Cejchan, A. (2016). Z. - Kristallogr. 231(5), 301-312. DOI 10.1515/zkri-2015-1913 - Discontinuous modulation functions and their application for - analysis of modulated structures with the computing system JANA2006 -; - _name.category_id atom_site_displace_special_func - _name.object_id sawtooth - _type.purpose Measurand - _type.source Assigned - _type.container Matrix - _type.contents Real - _type.dimension '[3]' - _enumeration.default [0.0 0.0 0.0] -# JRH notes -# Does the dREL below take into account the use of matrix_seq_id? -# - loop_ - _method.purpose - _method.expression - Evaluation + _definition.id + '_atom_site_displace_Fourier.wave_vector_seq_id' + _alias.definition_id + '_atom_site_displace_Fourier_wave_vector_seq_id' + _definition.update 2024-04-28 + _description.text ; - With f as atom_site_displace_special_func - - _atom_site_displace_special_func.sawtooth = [ - - 2 * [f.sawtooth_ax, f.sawtooth_ay, f.sawtooth_az] * - (( f.sawtooth_x4 - f.sawtooth_c) / f.sawtooth_w )] -; + A numeric code identifying the wave vectors of the Fourier terms + used in the structural model to describe the displacive + modulation of an atom or rigid group. In the case of a rigid + group, it applies only to the translational part of the + distortion. This code must match + _atom_site_Fourier_wave_vector.seq_id. +; + _name.category_id atom_site_displace_Fourier + _name.object_id wave_vector_seq_id + _name.linked_item_id '_atom_site_Fourier_wave_vector.seq_id' + _type.purpose Link + _type.source Related + _type.container Single + _type.contents Integer save_ -save_atom_site_displace_special_func.sawtooth_axyz +save_ATOM_SITE_DISPLACE_FOURIER_PARAM - _definition.id '_atom_site_displace_special_func.sawtooth_axyz' - _definition.update 2019-04-01 + _definition.id ATOM_SITE_DISPLACE_FOURIER_PARAM + _definition.scope Category + _definition.class Loop + _definition.update 2024-07-31 _description.text ; + Data items in the ATOM_SITE_DISPLACE_FOURIER_PARAM category + record details about the coefficients of the Fourier series + used to describe the displacive modulation of an atom or rigid + group. In the case of rigid groups, items in this category would + only include the translational part of the modulation. The + rotational part would appear in a separate list of items + belonging to the ATOM_SITE_ROT_FOURIER_PARAM category. The + Fourier components are defined in the parent category + ATOM_SITE_DISPLACE_FOURIER. Notice that items in this category + may be listed together with those of the ATOM_SITE_DISPLACE_FOURIER + category. To simplify the description, below is explained the + one-dimensional case. - The vector of amplitudes (maximum displacements) along the a (or a1), - b (or a2) and c (or a3) axis of the sawtooth function described in - _atom_site_displace_special_func.sawtooth + The displacive distortion of a given atom or rigid group is usually + parameterized by Fourier series. The n-th term of the series commonly + adopts two different representations: the sine-cosine form, + Acn cos(2\\p n x4)+Asn sin(2\\p n x4), + and the modulus-argument form, + |An| cos(2\\p n x4+\\fn), + where x4=q*(r+T)+t. q is the modulation wave vector and r and T + stand for a phase reference position and a lattice translation of + the reference structure, respectively. The phase reference position + can be chosen as the average position of the modulated atom, if + not in a rigid group or, in case of rigid groups a common point + for all atoms in the group. t is an arbitrary phase, irrelevant for + incommensurate modulated structures, but essential in the commensurate + case (see _atom_sites_modulation.global_phase_t_). + + Atomic or rigid-group displacements must be + expressed as fractions, either of the unit cell axes or of the + axes defined by the items belonging to the ATOM_SITES_AXES category, + through _atom_site_displace_Fourier.matrix_seq_id. + + Use of _atom_sites_displace_Fourier.axes_description is DEPRECATED + and retained only for backward compatibility. Notice that in this + case displacements were expressed in angstroms. +; + _name.category_id ATOM_SITE_DISPLACE_FOURIER + _name.object_id ATOM_SITE_DISPLACE_FOURIER_PARAM + _category_key.name '_atom_site_displace_Fourier_param.id' + _description_example.case ; - _name.category_id atom_site_displace_special_func - _name.object_id sawtooth_axyz - _type.purpose Measurand - _type.source Assigned - _type.container Array - _type.contents Real - _type.dimension '[3]' - _enumeration.default [0.0 0.0 0.0] - loop_ - _method.purpose - _method.expression - Evaluation + #\#CIF_2.0 + + data_I + + # - - - - data truncated for brevity - - - - + + loop_ + _cell_wave_vector.seq_id + _cell_wave_vector.xyz + 1 [0.00338(6) 0.15278(14) -0.0138(3)] + 2 [0.63105(7) 1.07460(17) -0.4438(3)] + + loop_ + _atom_site.type_symbol + _atom_site.label + _atom_site.subsystem_code + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.U_iso_or_equiv + _atom_site.calc_flag + _atom_site.occupancy + Sn Sn H 0 0 0 0.01480(12) d 0.851(2) + Cu Cu H 0.0029(9) 0.0057(5) 0.1147(3) 0.0229(11) d 0.149(2) + S S1 H 0.5033(2) 0.84278(12) 0.12342(7) 0.0177(3) d 1 + Pb Pb Q 0.05541(5) 0.24113(4) 0.36783(2) 0.03573(12) d 0.701(10) + Sb Sb Q 0.055408 0.241132 0.367832 0.03573(12) d 0.299(10) + S S2 Q -0.0402(3) 0.2583(2) 0.59639(13) 0.0310(4) d 1 + + loop_ + _atom_site_Fourier_wave_vector.seq_id + _atom_site_Fourier_wave_vector.xyz + _atom_site_Fourier_wave_vector.q_coeff_seq_id + _atom_site_Fourier_wave_vector.q_coeff + 1 [0.00338 0.15278 -0.0138] [1] [1] + 2 [0.63105 1.07460 -0.4438] [2] [1] + 3 [0.00676 0.30556 -0.0276] [1] [2] + 4 [0.01014 0.45834 -0.0414] [1] [2] + 5 [0.01352 0.61112 -0.0552] [1] [2] + 6 [0.63443 1.22738 -0.4576] [1 2] [1 1] + + loop_ + _atom_site_displace_Fourier.id + _atom_site_displace_Fourier.atom_site_label + _atom_site_displace_Fourier.axis + _atom_site_displace_Fourier.wave_vector_seq_id + Sn_x_1 Sn x 1 + Sn_y_1 Sn y 1 + Sn_z_1 Sn z 1 + Sn_x_3 Sn x 3 + Sn_y_3 Sn y 3 + Sn_z_3 Sn z 3 + Sn_x_4 Sn x 4 + Sn_y_4 Sn y 4 + Sn_z_4 Sn z 4 + Cu_x_1 Cu x 1 + Cu_y_1 Cu y 1 + Cu_z_1 Cu z 1 + Sb_x_5 Sb x 5 + Sb_y_5 Sb y 5 + Sb_z_5 Sb z 5 + Sb_x_6 Sb x 6 + Sb_y_6 Sb y 6 + Sb_z_6 Sb z 6 + + loop_ + _atom_site_displace_Fourier_param.id + _atom_site_displace_Fourier_param.cos + _atom_site_displace_Fourier_param.sin + Sn_x_1 0 -0.00159(16) + Sn_y_1 0 -0.00481(8) + Sn_z_1 0 -0.06455(5) + Sn_x_3 0 0.00004(18) + Sn_y_3 0 -0.00395(8) + Sn_z_3 0 -0.00108(5) + Sn_x_4 0 0.0003(2) + Sn_y_4 0 -0.00075(10) + Sn_z_4 0 0.00042(6) + Cu_x_1 0.0018(11) -0.0012(13) + Cu_y_1 0.0184(6) -0.0092(6) + Cu_z_1 -0.0013(4) -0.0611(4) + Sb_x_5 -0.00129(15) -0.00043(15) + Sb_y_5 -0.00002(10) 0.00106(10) + Sb_z_5 0.00023(6) 0.00015(6) + Sb_x_6 -0.0053(3) 0.0022(3) + Sb_y_6 0.00496(16) -0.00435(17) + Sb_z_6 0.00287(9) 0.00189(9) + + # - - - - data truncated for brevity - - - - + + #====================================================================== + + Example based on the article: + Michel Evain, Vaclav Pericek, Yves Moelo and Colette Maurel (2006) + Acta Cryst. B62, 775-789. doi:10.1107/S010876810602547X + First (3 + 2)-dimensional superspace approach to the structure of + levyclaudite-(Sb), a member of the cylindrite-type minerals +; + +save_ + +save_atom_site_displace_fourier_param.cos + + _definition.id '_atom_site_displace_Fourier_param.cos' + _alias.definition_id '_atom_site_displace_Fourier_param_cos' + _definition.update 2024-08-01 + _description.text ; - With s as atom_site_displace_special_func - atom_site_displace_special_func.sawtooth_axyz = - [ s.sawtooth_ax, s.sawtooth_ay, s.sawtooth_az ] -; - -save_ + The cosine coefficient (Acn) corresponding to the Fourier term defined + by _atom_site_displace_Fourier.atom_site_label, + _atom_site_displace_Fourier.axis and + _atom_site_displace_Fourier_wave_vector.seq_id. +; + _name.category_id atom_site_displace_Fourier_param + _name.object_id cos + _units.code none -save_atom_site_displace_special_func.sawtooth_ax + _import.get + [{'file':templ_attr.cif 'save':general_mod_param}] - _definition.id '_atom_site_displace_special_func.sawtooth_ax' - _definition.update 2017-09-28 - loop_ - _alias.definition_id - '_atom_site_displace_special_func_sawtooth_ax' - _description.text + _method.purpose Evaluation + _method.expression ; + With p as atom_site_displace_Fourier_param - The amplitude (maximum displacement) along the a (or a1) axis of the - sawtooth function described in _atom_site_displace_special_func.sawtooth + _atom_site_displace_Fourier_param.cos = p.modulus*Cos(TwoPi*p.phase) ; - _name.category_id atom_site_displace_special_func - _name.object_id sawtooth_ax - _type.purpose Measurand - _type.source Assigned - _type.container Single - _type.contents Real - _enumeration.default 0.0 - loop_ - _method.purpose - _method.expression - Evaluation +save_ + +save_atom_site_displace_fourier_param.cos_su + + _definition.id '_atom_site_displace_Fourier_param.cos_su' + _definition.update 2024-08-01 + _description.text +; + Standard uncertainty of _atom_site_displace_Fourier_param.cos ; - With s as atom_site_displace_special_func + _name.category_id atom_site_displace_Fourier_param + _name.object_id cos_su + _name.linked_item_id '_atom_site_displace_Fourier_param.cos' + _units.code none - atom_site_displace_special_func.sawtooth_ax = s.sawtooth_axyz[0] -; + _import.get [{'file':templ_attr.cif 'save':general_su}] save_ +save_atom_site_displace_fourier_param.id -save_atom_site_displace_special_func.sawtooth_ay + _definition.id '_atom_site_displace_Fourier_param.id' + _alias.definition_id '_atom_site_displace_Fourier_param_id' + _definition.update 2024-07-31 + _description.text +; + A code identifying the (in general complex) coefficient of each + term present in the Fourier series describing the displacive + modulation of a given atom or rigid group. In the case of a rigid + group, it applies only to the translational part of the + distortion. This code must match _atom_site_displace_Fourier.id. +; + _name.category_id atom_site_displace_Fourier_param + _name.object_id id + _name.linked_item_id '_atom_site_displace_Fourier.id' + _type.purpose Link + _type.source Related + _type.container Single + _type.contents Code - _definition.id '_atom_site_displace_special_func.sawtooth_ay' - _definition.update 2017-09-28 - loop_ - _alias.definition_id - '_atom_site_displace_special_func_sawtooth_ay' - _description.text +save_ + +save_atom_site_displace_fourier_param.modulus + + _definition.id '_atom_site_displace_Fourier_param.modulus' + _alias.definition_id '_atom_site_displace_Fourier_param_modulus' + _definition.update 2024-08-01 + _description.text +; + The modulus (|An|) of the complex amplitude corresponding to the + Fourier term defined by _atom_site_displace_Fourier.atom_site_label, + _atom_site_displace_Fourier.axis and + _atom_site_displace_Fourier.wave_vector_seq_id. ; + _name.category_id atom_site_displace_Fourier_param + _name.object_id modulus + _enumeration.range 0.0: + _units.code none + + _import.get + [{'file':templ_attr.cif 'save':general_mod_param}] - The amplitude (maximum displacement) along the b (or a2) axis of the - sawtooth function described in _atom_site_displace_special_func.sawtooth + _method.purpose Evaluation + _method.expression ; - _name.category_id atom_site_displace_special_func - _name.object_id sawtooth_ay - _type.purpose Measurand - _type.source Assigned - _type.container Single - _type.contents Real - _enumeration.default 0.0 - loop_ - _method.purpose - _method.expression - Evaluation + With p as atom_site_displace_Fourier_param + + _atom_site_displace_Fourier_param.modulus = Sqrt(p.cos**2 + p.sin**2) ; - With s as atom_site_displace_special_func - atom_site_displace_special_func.sawtooth_ay = s.sawtooth_axyz[1] -; +save_ + +save_atom_site_displace_fourier_param.modulus_su + + _definition.id '_atom_site_displace_Fourier_param.modulus_su' + _definition.update 2024-08-01 + _description.text +; + Standard uncertainty of _atom_site_displace_Fourier_param.modulus +; + _name.category_id atom_site_displace_Fourier_param + _name.object_id modulus_su + _name.linked_item_id '_atom_site_displace_Fourier_param.modulus' + _units.code none + _import.get [{'file':templ_attr.cif 'save':general_su}] save_ +save_atom_site_displace_fourier_param.phase + + _definition.id '_atom_site_displace_Fourier_param.phase' + _alias.definition_id '_atom_site_displace_Fourier_param_phase' + _definition.update 2024-08-01 + _description.text +; + The phase (\fn/2\\p), in cycles, of the complex amplitude + corresponding to the Fourier term defined by + _atom_site_displace_Fourier.atom_site_label, + _atom_site_displace_Fourier.axis and + _atom_site_displace_Fourier.wave_vector_seq_id. +; + _name.category_id atom_site_displace_Fourier_param + _name.object_id phase + _enumeration.range -1.0:1.0 + _units.code cycles -save_atom_site_displace_special_func.sawtooth_az + _import.get + [{'file':templ_attr.cif 'save':general_mod_param}] - _definition.id '_atom_site_displace_special_func.sawtooth_az' - _definition.update 2017-09-28 - loop_ - _alias.definition_id - '_atom_site_displace_special_func_sawtooth_az' - _description.text + _method.purpose Evaluation + _method.expression ; + With p as atom_site_displace_Fourier_param - The amplitude (maximum displacement) along the c (or a3) axis of the - sawtooth function described in _atom_site_displace_special_func.sawtooth + _atom_site_displace_Fourier_param.phase = \ + Phase(Complex(p.cos,-p.sin))/TwoPi ; - _name.category_id atom_site_displace_special_func - _name.object_id sawtooth_az - _type.purpose Measurand - _type.source Assigned - _type.container Single - _type.contents Real - _enumeration.default 0.0 - loop_ - _method.purpose - _method.expression - Evaluation + +save_ + +save_atom_site_displace_fourier_param.phase_su + + _definition.id '_atom_site_displace_Fourier_param.phase_su' + _definition.update 2024-08-01 + _description.text +; + Standard uncertainty of _atom_site_displace_Fourier_param.phase ; - With s as atom_site_displace_special_func + _name.category_id atom_site_displace_Fourier_param + _name.object_id phase_su + _name.linked_item_id '_atom_site_displace_Fourier_param.phase' + _units.code cycles - atom_site_displace_special_func.sawtooth_az = s.sawtooth_axyz[2] -; + _import.get [{'file':templ_attr.cif 'save':general_su}] save_ +save_atom_site_displace_fourier_param.sin + + _definition.id '_atom_site_displace_Fourier_param.sin' + _alias.definition_id '_atom_site_displace_Fourier_param_sin' + _definition.update 2024-08-01 + _description.text +; + The sine coefficient (Asn) corresponding to the Fourier term defined + by _atom_site_displace_Fourier.atom_site_label, + _atom_site_displace_Fourier.axis, and + _atom_site_displace_Fourier.wave_vector_seq_id. +; + _name.category_id atom_site_displace_Fourier_param + _name.object_id sin + _units.code none -save_atom_site_displace_special_func.sawtooth_c + _import.get + [{'file':templ_attr.cif 'save':general_mod_param}] - _definition.id '_atom_site_displace_special_func.sawtooth_c' - _definition.update 2017-09-28 - loop_ - _alias.definition_id - '_atom_site_displace_special_func_sawtooth_c' - _description.text + _method.purpose Evaluation + _method.expression ; + With p as atom_site_displace_Fourier_param - The centre of the sawtooth function described in - _atom_site_displace_special_func.sawtooth + _atom_site_displace_Fourier_param.sin = -p.modulus*Sin(TwoPi*p.phase) ; - _name.category_id atom_site_displace_special_func - _name.object_id sawtooth_c - _type.purpose Measurand - _type.source Derived - _type.container Single - _type.contents Real - _enumeration.default 0.0 - _enumeration.range 0.0:1.0 save_ +save_atom_site_displace_fourier_param.sin_su -save_atom_site_displace_special_func.sawtooth_w - - _definition.id '_atom_site_displace_special_func.sawtooth_w' - _definition.update 2014-06-27 - loop_ - _alias.definition_id - '_atom_site_displace_special_func_sawtooth_w' - _description.text + _definition.id '_atom_site_displace_Fourier_param.sin_su' + _definition.update 2024-08-01 + _description.text ; - - The width of the sawtooth function described in - _atom_site_displace_special_func.sawtooth + Standard uncertainty of _atom_site_displace_Fourier_param.sin ; - _name.category_id atom_site_displace_special_func - _name.object_id sawtooth_w - _type.purpose Measurand - _type.source Derived - _type.container Single - _type.contents Real - _enumeration.default 0.0 - _enumeration.range 0.0:1.0 + _name.category_id atom_site_displace_Fourier_param + _name.object_id sin_su + _name.linked_item_id '_atom_site_displace_Fourier_param.sin' + _units.code none + + _import.get [{'file':templ_attr.cif 'save':general_su}] + save_ -save_atom_site_displace_special_func.zigzag +save_ATOM_SITE_DISPLACE_LEGENDRE - _definition.id '_atom_site_displace_special_func.zigzag' - _definition.update 2019-04-01 - _description.text + _definition.id ATOM_SITE_DISPLACE_LEGENDRE + _definition.scope Category + _definition.class Loop + _definition.update 2025-06-04 + _description.text ; + The set of harmonic functions used in the Fourier series + describing the Modulation functions is orthogonal and complete + in the interval [0,1). However within the x4 interval defined + by a Crenel function orthogonality is no longer preserved and + therefore the Fourier coefficients are correlated and the + refinement becomes fragile. There are several ways to avoid this + technical problem (see Petricek et al., 2016). One of them is to + use orthogonal or orthogonalized sets of functions defined + within the Crenel interval. This procedure is more robust than + the orthogonalization of harmonics described in + *_ORTHO. categories. Moreover these sets of functions are + complete. Two different sets of orthogonal or orthogonalized + functions have been implemented in the package JANA (Petricek et + al., 2016, Petricek et al., 2023): Legendre polynomials and the + so-called x-harmonics. Legendre polynomials are orthogonal in + the Crenel interval and can be easily calculated by the + recurrence relation: - _atom_site_displace_special_func.zigzag_ items are the - adjustable parameters of a zigzag function. - A displacive zigzag function along the internal space is - defined as follows: + P~0~(x) = 1 + P~1~(x) = x + (n+1)P~n+1~(x) = (2n+1)x P~n~(x) - nP~n-1~(x) - 2*[ax,ay,az]*(x4-c)/w for x4 in [c-(w/2),c+(w/2)] - [ux,uy,uz] = - -2*[ax,ay,az]*(x4-c)/w for x4 in [c+1/2-(w/2),c+1/2+(w/2)] + Notice that Legendre polynomials are restricted to + one-dimensional cases and include as a particular case the + sawtooth modulation. - where ax,ay and az are the amplitudes (maximum displacements) - along each crystallographic axis, w is its width, x4 is the - internal coordinate and c is the centre of the function in - internal space. ux, uy and uz must be expressed in relative - units or in angstroms if the modulations are referred to some - special axes defined by the items belonging to the ATOM_SITES_AXES - category, through _atom_site_displace_Fourier.matrix_seq_id. - The use of this function is restricted to one-dimensional - modulated structures. For more details, see (Elcoro et al., 2008; - Petricek, Dusek & Palatinus, 2014 and Petricek, Eigner, Dusek - & Cejchan, 2016). In the case of rigid groups, items in this - category would only include the translational part of the modulation. - The rotational part would appear in a separate list of items belonging - to the ATOM_SITE_ROT_SPECIAL_FUNC category. - - References: Luis Elcoro, J.M. Perez-Mato, Karen Friese, Vaclav Petricek, - Tonci Balic-Zunic & Lars Arnskov Olsen (2008) - Acta Cryst. B64, 684-701. doi:10.1107/S0108768108031492 - Modular crystals as modulated structures: the case of the - lillianite homologous series + Data items in the ATOM_SITE_DISPLACE_LEGENDRE category record + details about the Legendre polynomials used to describe the + displacive modulations when the atomic domain of a given atom is + restricted by a Crenel function. In the case of rigid groups, + items in this category would only include the translational part + of the modulation. The rotational part would appear in a + separate list of items belonging to the ATOM_SITE_ROT_LEGENDRE + category. - Petricek, V., Dusek, M. & Palatinus, L. (2014). - Z. Kristallogr. 229(5), 345-352. DOI 10.1515/zkri-2014-1737 - Crystallographic Computing System JANA2006: General features + Atomic or rigid-group displacements must be expressed as fractions, + either of the unit cell axes or of the axes defined by the items + belonging to the ATOM_SITES_AXES category, through + _atom_site_displace_Legendre.matrix_seq_id. + + References: Petricek, V., Van Der Lee & Evain, M. (1995). + Acta Cryst. A51, 529-535. DOI 10.1107/S0108767395000365 + On the Use of Crenel Functions for Occupationally Modulated + Structures Petricek, V., Eigner, V., Dusek, M. & Cejchan, A. (2016). Z. - Kristallogr. 231(5), 301-312. DOI 10.1515/zkri-2015-1913 - Discontinuous modulation functions and their application for - analysis of modulated structures with the computing system + Kristallogr. 231(5), 301-312. DOI 10.1515/zkri-2015-1913 + Discontinuous modulation functions and their application for + analysis of modulated structures with the computing system JANA2006 + + Petricek, V., Palatinus, L., Plasil, J. & Dusek, M. (2023). + Z. Kristallogr. 238(7-8), 271-282. DOI 10.1515/zkri-2023-0005 + Jana2020 - a new version of the crystallographic computing + system Jana ; - _name.category_id atom_site_displace_special_func - _name.object_id zigzag - _type.purpose Measurand - _type.source Assigned - _type.container Matrix - _type.contents Real - _type.dimension '[3]' - _enumeration.default [0.0 0.0 0.0] - loop_ - _method.purpose - _method.expression - Evaluation + _name.category_id CIF_MS_HEAD + _name.object_id ATOM_SITE_DISPLACE_LEGENDRE + _category_key.name '_atom_site_displace_Legendre.id' + _description_example.case ; - With f as atom_site_displace_special_func - - atom_site_displace_special_func.zigzag = [ - - 2 * [f.zigzag_ax, f.zigzag_ay, f.zigzag_az] * - (( zigzag_x4 – f.zigzag_c) / f.zigzag_w )] -; + #\#CIF_2.0 + + # - - - - data truncated for brevity - - - - + + _cell.modulation_dimension 1 + + # - - - - data truncated for brevity - - - - + + loop_ + _atom_site.label + _atom_site.type_symbol + _atom_site.fract_x + _atom_site.fract_y + _atom_site.fract_z + _atom_site.adp_type + _atom_site.U_iso_or_equiv + _atom_site.symmetry_multiplicity + _atom_site.occupancy + _atom_site.calc_flag + _atom_site.refinement_flags_posn + _atom_site.disorder_assembly + _atom_site.disorder_group + Sr Sr 0 0 0 Uani 0.0097(3) 4 0.225 d . . . + Bi Bi 0 0 0 Uani 0.0097(3) 8 0.075 d . . . + Fe Fe 0 0 0 Uani 0.0097(3) 4 0.125 d . . . + O1 O 0 0.451(3) 0 Uiso 0.024(3) 4 0.375 d . . . + O2 O 0.238(4) 0.243(3) 0.266(4) Uiso 0.018(3) 8 0.1375 d . . . + + # - - - - data truncated for brevity - - - - + + loop_ + _atom_site_occ_crenel.atom_site_label + _atom_site_occ_crenel.c + _atom_site_occ_crenel.w + Sr 0.75 0.225 + Bi 0.9 0.075 + Fe 0 0.125 + O1 0.25 0.375 + O2 -0.0080(15) 0.1375 + + # - - - - data truncated for brevity - - - - + + loop_ + _atom_site_displace_legendre.id + _atom_site_displace_legendre.atom_site_label + _atom_site_displace_legendre.axis + _atom_site_displace_legendre.order + _atom_site_displace_legendre.coeff + O1_L_x_1 O1 x 1 0.180(6) + O1_L_y_1 O1 y 1 0 + O1_L_z_1 O1 z 1 0.000(6) + O1_L_x_2 O1 x 2 0 + O1_L_y_2 O1 y 2 -0.070(6) + O1_L_z_2 O1 z 2 0 + O1_L_x_3 O1 x 3 0.262(9) + # - - - - data truncated for brevity - - - - + + #====================================================================== + + Example based on the article: + Luis Elcoro, Olivier P\'erez, J. M. Perez-Mato and V\'aclav + Pet\ 3. + The SUPERSPACE_GROUP_SYMOP category contains information about the + symmetry operations of the superspace group. ; - _name.category_id CIF_MS_HEAD - _name.object_id SPACE_GROUP_SYMOP - _category_key.name '_space_group_symop.ssg_id' - -save_ + _name.category_id CIF_MS_HEAD + _name.object_id SUPERSPACE_GROUP_SYMOP + _category_key.name '_superspace_group_symop.id' + _description_example.case +; + #\#CIF_2.0 + # - - - - data truncated for brevity - - - - -save_space_group_symop.ssg_id + _space_group.crystal_system trigonal + _superspace_group.name 'R-3m(00\g)0s' - _definition.id '_space_group_symop.ssg_id' - _definition.update 2014-06-27 loop_ - _alias.definition_id - '_space_group_symop_ssg_id' - _description.text + _superspace_group_symop.id + _superspace_group_symop.operation_algebraic + 1 x1,x2,x3,x4 + 2 -x2,x1-x2,x3,x4 + 3 -x1+x2,-x1,x3,x4 + 4 x2,x1,-x3,-x4+1/2 + 5 x1-x2,-x2,-x3,-x4+1/2 + 6 -x1,-x1+x2,-x3,-x4+1/2 + 7 -x1,-x2,-x3,-x4 + 8 x2,-x1+x2,-x3,-x4 + 9 x1-x2,x1,-x3,-x4 + 10 -x2,-x1,x3,x4+1/2 + 11 -x1+x2,x2,x3,x4+1/2 + 12 x1,x1-x2,x3,x4+1/2 + 13 x1+2/3,x2+1/3,x3+1/3,x4 + 14 -x2+2/3,x1-x2+1/3,x3+1/3,x4 + 15 -x1+x2+2/3,-x1+1/3,x3+1/3,x4 + 16 x2+2/3,x1+1/3,-x3+1/3,-x4+1/2 + 17 x1-x2+2/3,-x2+1/3,-x3+1/3,-x4+1/2 + 18 -x1+2/3,-x1+x2+1/3,-x3+1/3,-x4+1/2 + 19 -x1+2/3,-x2+1/3,-x3+1/3,-x4 + + # - - - - data truncated for brevity - - - - + + #======================================================================= + + Example based on the article: O. Gourdon, V. Petricek, M. Dusek, + P. Bezdicka, S. Durovic, D. Gyepesovad and M. Evain (1999) Acta + Cryst. B55, 841-848. doi:10.1107/S0108768199006485 Determination + of the modulated structure of Sr~14/11~CoO~3~ through a (3 + + 1)-dimensional space description and using non-harmonic ADPs ; +save_ + +save_superspace_group_symop.id + + _definition.id '_superspace_group_symop.id' + _alias.definition_id '_space_group_symop_ssg_id' + _definition.update 2025-06-04 + _description.text +; A numeric code identifying each entry in the - _space_group_symop_ssg_operation_algebraic list. + _superspace_group_symop.operation_algebraic list. ; - _name.category_id space_group_symop - _name.object_id ssg_id - _type.purpose Key - _type.source Assigned - _type.container Single - _type.contents Code + _name.category_id superspace_group_symop + _name.object_id id + _type.purpose Key + _type.source Assigned + _type.container Single + _type.contents Code save_ +save_superspace_group_symop.operation_algebraic -save_space_group_symop.ssg_operation_algebraic - - _definition.id '_space_group_symop.ssg_operation_algebraic' - _definition.update 2014-06-27 - loop_ - _alias.definition_id - '_space_group_symop_ssg_operation_algebraic' - _description.text + _definition.id '_superspace_group_symop.operation_algebraic' + _alias.definition_id '_space_group_symop_ssg_operation_algebraic' + _definition.update 2025-06-04 + _description.text ; - A parsable string giving one of the symmetry operations of the superspace group in algebraic form. These data will generally be repeated in a loop. Use symbols as necessary according to @@ -12608,262 +17663,673 @@ save_space_group_symop.ssg_operation_algebraic coordinates is such that the identity operation is expressed as x1,x2,x3,...,xn. - _space_group_symop_ssg_operation_algebraic must always be present + _superspace_group_symop.operation_algebraic must always be present in a CIF corresponding to a modulated structure. ; - _name.category_id space_group_symop - _name.object_id ssg_operation_algebraic - _type.purpose Composite - _type.source Assigned - _type.container Single - _type.contents Code - loop_ - _description_example.case - "x1,-x2,x3,1/2+x4" + _name.category_id superspace_group_symop + _name.object_id operation_algebraic + _type.purpose Composite + _type.source Assigned + _type.container Single + _type.contents Code save_ -save_geom_angle.distances +save_TWIN_REFLN -_definition.id '_geom_angle.distances' -_definition.update 2019-04-01 -_description.text + _definition.id TWIN_REFLN + _definition.scope Category + _definition.class Loop + _definition.update 2025-06-04 + _description.text ; - The pair of distances between sites 1 - 2 and 2 - 3. + Data items in this category are extensions of the cif_twin dictionary + definitions to the indexing of reflections used in the refinement of + twinned modulated structres by higher-dimensional components. ; -_name.category_id geom_angle -_name.object_id distances -_type.purpose Measurand -_type.source Derived -_type.container List -_type.contents Real -_type.dimension '[2]' -_units.code angstroms + _name.category_id CIF_MS_HEAD + _name.object_id TWIN_REFLN + + loop_ + _category_key.name + '_twin_refln.datum_id' + '_twin_refln.individual_id' save_ -save_geom_angle.value +save_twin_refln.index_m_1 + + _definition.id '_twin_refln.index_m_1' + _alias.definition_id '_twin_refln_index_m_1' + _name.category_id twin_refln + _name.object_id index_m_1 + + _import.get [{'file':templ_attr.cif 'save':ms_index}] -_definition.id '_geom_angle.value' -_definition.update 2016-11-17 -_description.text + _method.purpose Evaluation + _method.expression ; - Angle defined by the atoms located at atom_site_x/site_symmetry_x for - x = 1,2,3. The vertex atom is at site x = 2. + With r as twin_refln + + _twin_refln.index_m_1 = r.index_m_list [0] ; -_name.category_id geom_angle -_name.object_id value -_type.purpose Measurand -_type.source Derived -_type.container Single -_type.contents Real -_enumeration.range -180.:180. -_units.code degrees save_ -save_geom_angle.value_su +save_twin_refln.index_m_2 + + _definition.id '_twin_refln.index_m_2' + _alias.definition_id '_twin_refln_index_m_2' + _name.category_id twin_refln + _name.object_id index_m_2 + + _import.get [{'file':templ_attr.cif 'save':ms_index}] -_definition.id '_geom_angle.value_su' -loop_ - _alias.definition_id - '_geom_angle_su' - '_geom_angle.value_esd' -_definition.update 2016-11-17 -_description.text + _method.purpose Evaluation + _method.expression ; - Standard Uncertainty of the - angle defined by the sites identified by _geom_angle.id + With r as twin_refln + + _twin_refln.index_m_2 = r.index_m_list [1] ; -_name.category_id geom_angle -_name.object_id value_su -_name.linked_item_id '_geom_angle.value' -_type.purpose SU -_type.source Related -_type.container Single -_type.contents Real -_units.code degrees save_ -save_geom_bond.distance +save_twin_refln.index_m_3 + + _definition.id '_twin_refln.index_m_3' + _alias.definition_id '_twin_refln_index_m_3' + _name.category_id twin_refln + _name.object_id index_m_3 + + _import.get [{'file':templ_attr.cif 'save':ms_index}] -_definition.id '_geom_bond.distance' -loop_ - _alias.definition_id - '_geom_bond_distance' - '_geom_bond.dist' -_definition.update 2012-12-14 -_description.text + _method.purpose Evaluation + _method.expression ; - Intramolecular bond distance between the sites identified + With r as twin_refln + + _twin_refln.index_m_3 = r.index_m_list [2] ; -_name.category_id geom_bond -_name.object_id distance -_type.purpose Measurand -_type.source Derived -_type.container Single -_type.contents Real -_enumeration.range 0.: -_units.code angstroms save_ -save_geom_bond.distance_su +save_twin_refln.index_m_4 + + _definition.id '_twin_refln.index_m_4' + _alias.definition_id '_twin_refln_index_m_4' + _name.category_id twin_refln + _name.object_id index_m_4 + + _import.get [{'file':templ_attr.cif 'save':ms_index}] -_definition.id '_geom_bond.distance_su' -loop_ - _alias.definition_id - '_geom_bond_distance_su' - '_geom_bond.dist_esd' -_definition.update 2012-12-14 -_description.text + _method.purpose Evaluation + _method.expression ; - Standard Uncertainty of the intramolecular bond distance - between the sites identified by _geom_bond.id + With r as twin_refln + + _twin_refln.index_m_4 = r.index_m_list [3] ; -_name.category_id geom_bond -_name.object_id distance_su -_name.linked_item_id '_geom_bond.distance' -_type.purpose SU -_type.source Related -_type.container Single -_type.contents Real -_enumeration.range 0.: -_units.code angstroms - -save_ - +save_ + +save_twin_refln.index_m_5 -save_geom_contact.distance + _definition.id '_twin_refln.index_m_5' + _alias.definition_id '_twin_refln_index_m_5' + _name.category_id twin_refln + _name.object_id index_m_5 -_definition.id '_geom_contact.distance' -loop_ - _alias.definition_id - '_geom_contact_distance' - '_geom_contact.dist' -_definition.update 2016-11-17 -_description.text + _import.get [{'file':templ_attr.cif 'save':ms_index}] + + _method.purpose Evaluation + _method.expression ; - Intermolecular distance between the atomic sites + With r as twin_refln + + _twin_refln.index_m_5 = r.index_m_list [4] ; -_name.category_id geom_contact -_name.object_id distance -_type.purpose Measurand -_type.source Derived -_type.container Single -_type.contents Real -_enumeration.range 0.: -_units.code angstroms + save_ -save_geom_contact.distance_su +save_twin_refln.index_m_6 -_definition.id '_geom_contact.distance_su' -loop_ - _alias.definition_id - '_geom_contact_distance_su' - '_geom_contact.dist_esd' -_definition.update 2012-12-14 -_description.text + _definition.id '_twin_refln.index_m_6' + _alias.definition_id '_twin_refln_index_m_6' + _name.category_id twin_refln + _name.object_id index_m_6 + + _import.get [{'file':templ_attr.cif 'save':ms_index}] + + _method.purpose Evaluation + _method.expression ; - Standard Uncertainty of the intermolecular distance between - the atomic sites identified by _geom_contact.id + With r as twin_refln + + _twin_refln.index_m_6 = r.index_m_list [5] ; -_name.category_id geom_contact -_name.object_id distance_su -_name.linked_item_id '_geom_contact.distance' -_type.purpose SU -_type.source Related -_type.container Single -_type.contents Real -_enumeration.range 0.: -_units.code angstroms save_ -save_geom_torsion.angle +save_twin_refln.index_m_7 -_definition.id '_geom_torsion.angle' -loop_ - _alias.definition_id - '_geom_torsion' - '_geom_torsion.value' -_definition.update 2019-07-25 -_description.text + _definition.id '_twin_refln.index_m_7' + _alias.definition_id '_twin_refln_index_m_7' + _name.category_id twin_refln + _name.object_id index_m_7 + + _import.get [{'file':templ_attr.cif 'save':ms_index}] + + _method.purpose Evaluation + _method.expression ; - Angle defined by the sites identified by _geom_torsion.id. - The torsion-angle definition should be that of Klyne and Prelog. - The vector direction *_label_2 to *_label_3 is the viewing - direction, and the torsion angle is the angle of twist required - to superimpose the projection of the vector between site 2 and - site 1 onto the projection of the vector between site 3 and - site 4. Clockwise torsions are positive, anticlockwise torsions - are negative. - Ref: Klyne, W. & Prelog, V. (1960). Experientia, 16, 521-523. + With r as twin_refln + + _twin_refln.index_m_7 = r.index_m_list [6] ; -_name.category_id geom_torsion -_name.object_id angle -_type.purpose Measurand -_type.source Derived -_type.container Single -_type.contents Real -_enumeration.range -180.:180. -_units.code degrees save_ -save_geom_torsion.angle_su +save_twin_refln.index_m_8 -_definition.id '_geom_torsion.angle_su' -loop_ - _alias.definition_id - '_geom_torsion_su' - '_geom_torsion.value_esd' -_definition.update 2012-11-22 -_description.text + _definition.id '_twin_refln.index_m_8' + _alias.definition_id '_twin_refln_index_m_8' + _name.category_id twin_refln + _name.object_id index_m_8 + + _import.get [{'file':templ_attr.cif 'save':ms_index}] + + _method.purpose Evaluation + _method.expression ; - Standard Uncertainty of the torsion angle. + With r as twin_refln + + _twin_refln.index_m_8 = r.index_m_list [7] ; -_name.category_id geom_torsion -_name.object_id angle_su -_name.linked_item_id '_geom_torsion.angle' -_type.purpose SU -_type.source Related -_type.container Single -_type.contents Real -_units.code degrees save_ +save_twin_refln.index_m_9 -loop_ - _dictionary_audit.version - _dictionary_audit.date - _dictionary_audit.revision - 3.0 2014-06-27 + _definition.id '_twin_refln.index_m_9' + _name.category_id twin_refln + _name.object_id index_m_9 + + _import.get [{'file':templ_attr.cif 'save':ms_index}] + + _method.purpose Evaluation + _method.expression ; - Initial conversion to DDLm (Syd Hall) + With r as twin_refln + + _twin_refln.index_m_9 = r.index_m_list [8] ; - 3.1 2016-11-17 + +save_ + +save_twin_refln.index_m_list + + _definition.id '_twin_refln.index_m_list' + _definition.update 2025-06-04 + _description.text ; - Substantial edits to conform to current DDLm, CIF2 syntax (James Hester). + Additional Miller indices for the modulated twin component + labelled by _twin_refln.individual_id. The values of the Miller + indices must correspond to the cell defined for this twin component. + The total number of indices must match (_cell.modulation_dimension + 3). + The order of the additional indices must be consistent with the + codes given in _cell_wave_vector.seq_id. ; - 3.2 2017-03-11 + _name.category_id twin_refln + _name.object_id index_m_list + _type.purpose Number + _type.source Assigned + _type.container Matrix + _type.contents Integer + + loop_ + _method.purpose + _method.expression + Definition ; - Returned all additional indices to main dictionary, removed category_id - from templates(James Hester) + With c as cell + + _type.dimension = '[c.modulation_dimension]' ; - 3.2.1 2024-05-17 + Evaluation ; - Corrected a typo in the definition of the _geom_torsion.angle data item. + With r as twin_refln + + temp.index_m_list = \ + [ r.index_m_1, r.index_m_2, r.index_m_3, r.index_m_4, \ + r.index_m_5, r.index_m_6, r.index_m_7, r.index_m_8, \ + r.index_m_9 ] + + #Not meaningful indices are removed here - Changed the content type of multiple data items from 'Count' to 'Integer' - and assigned the appropriate enumeration range if needed. +_twin_refln.index_m_list = temp.index_m_list[0:_cell.modulation_dimension - 1] +; - Updated the CIF_CORE dictionary import statement with the new Head - category name. +save_ - Renamed the head category from 'MS_GROUP' to 'CIF_MS_HEAD'. + loop_ + _dictionary_audit.version + _dictionary_audit.date + _dictionary_audit.revision + 3.0.0 2014-06-27 +; + Initial conversion to DDLm (Syd Hall) +; + 3.1.0 2016-11-17 +; + Substantial edits to conform to current DDLm, CIF2 syntax + (James Hester). +; + 3.2.0 2017-03-11 +; + Returned all additional indices to main dictionary, removed + category_id from templates(James Hester) +; + 3.2.1 2019-09-25 +; + Corrected a typo in the definition of the _geom_torsion.angle + data item. + + Changed the content type of multiple data items from 'Count' to + 'Integer' and assigned the appropriate enumeration range if + needed. +; + 3.2.2 2022-01-15 +; + Corrected some typos in *.id data items, they included a + trailing blank. Changed + save_save_geom_angle.site_ssg_symmetry_1 to + save_geom_angle.site_ssg_symmetry_1 Changed + _atom_site_sites_axes.matrix_seq_id to + _atom_sites_axes.matrix_seq_id +; + 3.2.3 2023-07-08 +; + Added for completitude _atom_site_rot_Fourier.id as the key for + the category _ATOM_SITE_ROT_FOURIER. +; + 3.2.4 2024-12-12 +; + Added for back compatibility: + + _cell.commen_supercell_matrix_1_1 to _cell.commen_supercell_matrix_3_3. + Aliased to _jana_cell_commen_supercell_matrix_ tags. + + _atom_site_Fourier_wave_vector.q1_coeff to + _atom_site_Fourier_wave_vector.q3_coeff (These tags are also + present in cif_mag.dic) Aliased to + _jana_atom_site_Fourier_wave_vector_q1_coeff, etc. + + Added the aliases: + + _jana_atom_site_crenel_ortho_func_c + _jana_atom_site_crenel_ortho_func_eps + _jana_atom_site_crenel_ortho_func_w + _jana_atom_site_displace_crenel_ortho_atom_site_label + _jana_atom_site_displace_crenel_ortho_axis + _jana_atom_site_displace_crenel_ortho_id + _jana_atom_site_displace_crenel_ortho_param_coeff + _jana_atom_site_displace_Legendre_atom_site_label + _jana_atom_site_displace_Legendre_axis + _jana_atom_site_displace_Legendre_param_order + _jana_atom_site_displace_Legendre_param_coeff + _jana_atom_site_occ_crenel_ortho_atom_site_label + _jana_atom_site_occ_crenel_ortho_id + _jana_atom_site_occ_crenel_ortho_param_coeff + _jana_atom_site_occ_Legendre_atom_site_label + _jana_atom_site_occ_Legendre_param_order + _jana_atom_site_occ_Legendre_param_coeff + _jana_atom_site_U_crenel_ortho_atom_site_label + _jana_atom_site_U_crenel_ortho_tens_elem + _jana_atom_site_U_crenel_ortho_id + _jana_atom_site_U_crenel_ortho_param_coeff + _jana_atom_site_U_Legendre_atom_site_label + _jana_atom_site_U_Legendre_tens_elem + _jana_atom_site_U_Legendre_param_order + _jana_atom_site_U_Legendre_param_coeff + _jana_atom_site_displace_XHarm_site_label + _jana_atom_site_displace_XHarm_axis + _jana_atom_site_displace_XHarm_param_order + _jana_atom_site_displace_XHarm_param_coeff + _jana_atom_site_occ_XHarm_atom_site_label + _jana_atom_site_occ_XHarm_param_order + _jana_atom_site_occ_XHarm_param_coeff + _jana_atom_site_U_XHarm_atom_site_label + _jana_atom_site_U_XHarm_tens_elem + _jana_atom_site_U_XHarm_param_order + _jana_atom_site_U_XHarm_param_coeff + + Added units (cycles) to: + + _atom_site_displace_special_func.sawtooth_c + _atom_site_displace_special_func.sawtooth_w + _atom_site_displace_special_func.zigzag_c + _atom_site_displace_special_func.zigzag_w + _atom_site_occ_special_func.crenel_c + _atom_site_occ_special_func.crenel_w + _atom_sites_modulation.global_phase_list + _atom_sites_modulation.global_phase_t_ + + Added units (none) to: + + _atom_site_displace_Fourier_param.cos + _atom_site_displace_Fourier_param.modulus + _atom_site_displace_Fourier_param.sin + _atom_site_displace_Legendre.coeff + _atom_site_displace_special_func.sawtooth + _atom_site_displace_special_func.sawtooth_axyz + _atom_site_displace_special_func.sawtooth_ax + _atom_site_displace_special_func.sawtooth_ay + _atom_site_displace_special_func.sawtooth_az + _atom_site_displace_special_func.zigzag_axyz + _atom_site_displace_xharm.coeff + _atom_site_occ_Fourier_param.cos + _atom_site_occ_Fourier_param.modulus + _atom_site_occ_Fourier_param.sin + _atom_site_occ_Legendre.coeff + _atom_site_occ_xharm.coeff + _atom_site_phason.coeff OJO + _cell_wave_vector.x + _cell_wave_vector.xyz + _cell_wave_vector.y + _cell_wave_vector.z + + Added the SU items: + + _atom_site_displace_Fourier_param.cos_su + _atom_site_displace_Fourier_param.modulus_su + _atom_site_displace_Fourier_param.sin_su + _atom_site_displace_Legendre.coeff_su + _atom_site_displace_ortho.coeff_su + _atom_site_displace_special_func.sawtooth_su + _atom_site_displace_special_func.sawtooth_axyz_su + _atom_site_displace_special_func.sawtooth_ax_su + _atom_site_displace_special_func.sawtooth_ay_su + _atom_site_displace_special_func.sawtooth_az_su + _atom_site_displace_special_func.sawtooth_c_su + _atom_site_displace_special_func.sawtooth_w_su + _atom_site_displace_special_func.zigzag_axyz_su + _atom_site_displace_special_func.zigzag_c_su + _atom_site_displace_special_func.zigzag_w_su + _atom_site_displace_xharm.coeff_su + _atom_site_occ_Fourier_param.cos_su + _atom_site_occ_Fourier_param.modulus_su + _atom_site_occ_Fourier_param.sin_su + _atom_site_occ_Legendre.coeff_su + _atom_site_occ_ortho.coeff_su + _atom_site_occ_special_func.crenel_c_su + _atom_site_occ_special_func.crenel_w_su + _atom_site_occ_xharm.coeff_su + _atom_site_phason.coeff_su OJO + _atom_site_rot_Fourier_param.cos_su + _atom_site_rot_Fourier_param.modulus_su + _atom_site_rot_Fourier_param.sin_su + _atom_site_rot_Legendre.coeff_su + _atom_site_rot_ortho.coeff_su + _atom_site_rot_special_func.sawtooth_su + _atom_site_rot_special_func.sawtooth_axyz_su + _atom_site_rot_special_func.sawtooth_ax_su + _atom_site_rot_special_func.sawtooth_ay_su + _atom_site_rot_special_func.sawtooth_az_su + _atom_site_rot_special_func.sawtooth_c_su + _atom_site_rot_special_func.sawtooth_w_su + _atom_site_rot_special_func.zigzag_axyz_su + _atom_site_rot_special_func.zigzag_c_su + _atom_site_rot_special_func.zigzag_w_su + _atom_site_rot_xharm.coeff_su + _atom_site_U_Fourier_param.cos_su + _atom_site_U_Fourier_param.modulus_su + _atom_site_U_Fourier_param.sin_su + _atom_site_U_Legendre.coeff_su + _atom_site_U_ortho.coeff_su + _atom_site_U_xharm.coeff_su + _cell_wave_vector.x_su + _cell_wave_vector.xyz_su + _cell_wave_vector.y_su + _cell_wave_vector.z_su + _cell_wave_vectors.pressure_max_su + _cell_wave_vectors.pressure_min_su + _cell_wave_vectors.temp_max_su + _cell_wave_vectors.temp_min_su + _geom_angle.av_su + _geom_angle.max_su + _geom_angle.min_su + _geom_bond.distance_av_su + _geom_bond.distance_max_su + _geom_bond.distance_min_su + _geom_contact.distance_av_su + _geom_contact.distance_max_su + _geom_contact.distance_min_su + _geom_torsion.av_su + _geom_torsion.max_su + _geom_torsion.min_su + + Added a complete description (including modulation) of the Gram-Charlier + expansion (up to 6th order) describing anharmonic ADPs. Too long + to list here. + + Examples added to categories: + + ATOM_SITE_DISPLACE_FOURIER + ATOM_SITE_DISPLACE_LEGENDRE + ATOM_SITE_DISPLACE_ORTHO + ATOM_SITE_OCC_FOURIER + ATOM_SITE_ROT_FOURIER + ATOM_SITE_U_FOURIER + + 2024-04-28: + Removed _enumeration_default for _atom_site_Fourier_wave_vector.seq_id. + It is a key for loops of the category _ATOM_SITE_FOURIER_WAVE_VECTOR, + so it must be always present. + + Where appropriate, _type.contents of numeric codes, changed from Code + to Integer. + + Added the average, maximum and minimum distances within the categories + GEOM_ANGLE and GEOM_TORSION. + + 2024-04-29: + Added _atom_site_Fourier_wave_vector.q1_coeff_seq_id, + _atom_site_Fourier_wave_vector.q2_coeff_seq_id and + _atom_site_Fourier_wave_vector.q3_coeff_seq_id + + Without these items _atom_site_Fourier_wave_vector.q1_coeff, etc. are + sensitive to the order of _cell_wave_vector_ irrespective of the + values of _cell_wave_vector_seq_id. + + 2024-05-05: + _name.object_id changed in some data names belonging to the GEOM_ + categories, according to the definitions in cif_core. + + Extended to 8, for consistency, the number of components in + _atom_site_Fourier_wave_vector.q_coeff_seq_id and + _atom_site_Fourier_wave_vector.q_coeff. + + 2024-05-06: + Revision of the examples syntax. + + 2024-07-26: + Revision of methods syntax + Minor updates of some tags. _definition.update modified in + templ_attr.cif file. + + 2024-07-27: + Revision of the definitions of transformed axes for translations and + rotations + + Added GEOM_HBOND category. + + 2024-07-28: + Added category.id to the individual elements of the W matrix, as it has + been removed from templ_attr.cif (1.4.11) + + Modified the functions Sawtooth and Zigzag, to cover translations and + rotations + + 2024-07-31: + Added _import.get [{"file":'templ_attr.cif' "save":'general_su'}] to + all single SU items. + + Common attributes of *.matrix_seq_id items included in templ_attr.cif + file, in save_transf_matrix_id + + Common attributes of modulation parameters items included in + templ_attr.cif file, in save_general_mod_param + + Large rewording of _description.text of many items to avoid excesive + verbosity. + + Modified the definitions of GEOM_HBOND category, according the the core. + + 2024-08-01: + Deployment of the new save frames of templ_attr.cif. + + 2024-08-06: + Added the categories: + ATOM_SITE_ANHARMONIC_ADP + ATOM_SITE_ANHARMONIC_ADP_FOURIER + ATOM_SITE_ANHARMONIC_ADP_FOURIER_PARAM + ATOM_SITE_ANHARMONIC_ADP_LEGENDRE + ATOM_SITE_ANHARMONIC_ADP_ORTHO + ATOM_SITE_ANHARMONIC_ADP_XHARM + + Common attributes of *.ssg_symmetry_ items included in templ_attr.cif + file, in save_site_ssg_symmetry + + Common attributes of _atom_site_Fourier_wave_vector.q_coeff + and _atom_site_Fourier_wave_vector.q_coeff_seq_id items + included in templ_attr.cif file, in save_q_coeff_element and + save_q_coeff_seq_id, respectively. + + Changed _type.container List to Matrix to reinforce the + numeric contents. The fixed upper limit of dimensions, is + calculated trough methods, where necessary, defining + _type.dimension in terms of _cell.modulation_dimension. + + Affected items: + + _atom_site_Fourier_wave_vector.q_coeff, + _atom_site_Fourier_wave_vector.q_coeff_seq_id, + _atom_sites_modulation.global_phase_list, _cell_subsystem.matrix_W, + _diffrn_refln.index_m_list, _diffrn_reflns.limit_index_m_max_list, + _diffrn_reflns.limit_index_m_min_list, _exptl_crystal_face.index_m_list, + _refln.index_m_list, _reflns.limit_index_m_max_list and + _reflns.limit_index_m_min_list + + Changed _type.purpose to Number (it was erroneusly assigned to Key) in + the following items: + + _atom_site_displace_Legendre.order', _atom_site_displace_xharm.order, + _atom_site_occ_Legendre.order, _atom_site_occ_xharm.order, + _atom_site_rot_Legendre.order, _atom_site_rot_xharm.order, + _atom_site_U_Legendre.order,_atom_site_U_xharm.order + + 2024-08-07 + Removed methods for _atom_site_displace_special_func.sawtooth, + _atom_site_displace_special_func.zigzag, + _atom_site_rot_special_func.sawtooth, + _atom_site_rot_special_func.zigzag and + _atom_site_occ_special_func.crenel. + Evaluation methods compute missing tags in terms of present tags, + never define functions of undefined variables... + + Now the attributes of those items are: + _type_purpose Describe + _type_source Recorded + _type.container Single + _type.contents Text + + Revised the common exampe of categories ATOM_SITE_ROT_FOURIER and + ATOM_SITE_ROT_FOURIER_PARAM. Now translations are fractions of the + axes. + + 2024-08-09 + Changed MS_GROUP to CIF_MS_HEAD. + + 2024-12-12 + Technical fixes (JRH) +; + 3.2.5 2025-06-04 +; + _SPECIAL_FUNC categories, replaced by: + _DISPLACE_SAWTOOTH + _DISPLACE_ZIGZAG + _OCC_CRENEL + _ROT_SAWTOOTH + _ROT_ZIGZAG + + The inheritance of the previous version causes a complicated + implementation given that sawtooth and zigzag functions belong to + the same category. The new division makes it easier to add new + categories if needed. On the other hand these discontinuous functions + are no more special than Legendre polynomials, whose linear function + is a sawtooth function. All examples corrected accordingly. + + Added _jana_atom_site_crenel_ortho_func_id as alias of + _atom_sites_ortho.func_id + + Corrected the range (1:8 -> 1:9) for _cell.modulation_dimension + + Corrected _atom_site_*_Fourier_param.sine_su to + _atom_site_*_Fourier_param.sin_su + + Added to _atom_site_displace_sawtooth.matrix_seq_id, + _atom_site_displace_zigzag.matrix_seq_id + _atom_site_rot_sawtooth.matrix_seq_id and + _atom_site_rot_zigzag.matrix_seq_id, the tag (removed from + templ_attr.cif): _name.object_id matrix_seq_id + + Added for completitude _enumeration.default (0.0) to + _atom_sites_modulation.global_phase_t_1, + _atom_sites_modulation.global_phase_t_3,...,9. The default was + mistakenly assigned only to _atom_sites_modulation.global_phase_t_2. + + _atom_sites_ortho.wave_vector_seq_id removed. It is a superflous tag. + + Added local categories for a complete merging of category keys + with other dictionaries (cif_core.dic and cif_twin.dic): + ATOM_SITE + CELL + DIFFRN_REFLNS + EXPTL_CRYSTAL + TWIN_REFLN + + Added an extension to the category TWIN_REFLN to handle reflection + lists in modulated twinned structures. The additional tags are: + _twin_refln.index_m_list and the individual indices + _twin_refln.index_m_* + + Corrected the example of Sulfone. Also the examples of the items + _atom_sites_modulation.global_phase_list and + _cell.commen_supercell_matrix, have been moved to ATOM_SITES_MODULATION + and CELL, respectively. The problems is that the DDLm indicates that + "example cases present values only, which inherit the enumeration range, + enumeration set, container, dimension, content and purpose type + constraints of the defining item." and those examples are text, + neither numbers or matrices. + + Replaced SPACE_GROUP and SPACE_GROUP_SYMOP categories by + SUPERSPACE_GROUP and SUPERSPACE_GROUP_SYMOP. + + Removed some restrictions in the definition of _superspace_group.name + + Functions (crenel, dsawtooth, dzigzag, rsawtooth and rzigzag) commented + and marked for deletion. They have not sense within the dictionary as + they require x4 as external variable. + + 2025-06-22 + Changed commas to whitespaces as array elements separators, when they + appear in tag values. + + Changed the enumeration range of _cell_wave_vector.seq_id form 0: to 1: + + Included the category EXPTL_CRYSTAL_FACE for merging with cif_core.dic. + + Changed the _category_key.name of DIFFRN_REFLN and REFLN to + _diffrn_refln.id and _refln.id, respectively. ; From 187dbcfbb590770298208fa84bc35ffe688132ac Mon Sep 17 00:00:00 2001 From: "James.Hester" Date: Mon, 20 Oct 2025 11:38:23 +1100 Subject: [PATCH 02/25] Remove unknown dictionaries from import. --- cif_ms.dic | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/cif_ms.dic b/cif_ms.dic index 9e66c49..b7ad0c6 100644 --- a/cif_ms.dic +++ b/cif_ms.dic @@ -50,11 +50,9 @@ save_CIF_MS_HEAD _import.get [ - {'file':cif_core_3.3.0_exp.dic 'mode':Full 'save':CIF_CORE} + {'file':cif_core.dic 'mode':Full 'save':CIF_CORE_HEAD} {'file':cif_rstr.dic 'mode':Full 'save':CIF_RSTR} {'file':cif_twin.dic 'mode':Full 'save':TWIN_GROUP} - {'file':cif_third_party.dic 'mode':Full 'save':CIF_EXTRA_HEAD} - {'file':cif_iucr.dic 'mode':Full 'save':CIF_IUCR_HEAD} ] save_ From 7222b3ab6eb66d512c0e58a444c4080406523c09 Mon Sep 17 00:00:00 2001 From: "James.Hester" Date: Mon, 20 Oct 2025 12:22:07 +1100 Subject: [PATCH 03/25] Allow duplicate definitions on import. --- cif_ms.dic | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/cif_ms.dic b/cif_ms.dic index b7ad0c6..baf08a9 100644 --- a/cif_ms.dic +++ b/cif_ms.dic @@ -50,9 +50,9 @@ save_CIF_MS_HEAD _import.get [ - {'file':cif_core.dic 'mode':Full 'save':CIF_CORE_HEAD} - {'file':cif_rstr.dic 'mode':Full 'save':CIF_RSTR} - {'file':cif_twin.dic 'mode':Full 'save':TWIN_GROUP} + {'dupl':Ignore 'file':cif_core.dic 'mode':Full 'save':CIF_CORE_HEAD} + {'dupl':Ignore 'file':cif_rstr.dic 'mode':Full 'save':CIF_RSTR} + {'dupl':Ignore 'file':cif_twin.dic 'mode':Full 'save':TWIN_GROUP} ] save_ From e713c3ba7375ef0cc88d006f911d8e2e165782e8 Mon Sep 17 00:00:00 2001 From: "James.Hester" Date: Mon, 20 Oct 2025 14:19:37 +1100 Subject: [PATCH 04/25] Removed all but one import as syntax check failed --- cif_ms.dic | 2 -- 1 file changed, 2 deletions(-) diff --git a/cif_ms.dic b/cif_ms.dic index baf08a9..1e2406c 100644 --- a/cif_ms.dic +++ b/cif_ms.dic @@ -51,8 +51,6 @@ save_CIF_MS_HEAD _import.get [ {'dupl':Ignore 'file':cif_core.dic 'mode':Full 'save':CIF_CORE_HEAD} - {'dupl':Ignore 'file':cif_rstr.dic 'mode':Full 'save':CIF_RSTR} - {'dupl':Ignore 'file':cif_twin.dic 'mode':Full 'save':TWIN_GROUP} ] save_ From 3e021e0e67f5722f5e0326dab19fb7b1a79839a4 Mon Sep 17 00:00:00 2001 From: "James.Hester" Date: Mon, 20 Oct 2025 18:28:09 +1100 Subject: [PATCH 05/25] Automated fixes for dates and types Dictionary date didn't match the definition updates. SU types and linked data name types also mismatched. --- cif_ms.dic | 851 ++++++++++++++++++++++++++++++++++++++++++----------- 1 file changed, 683 insertions(+), 168 deletions(-) diff --git a/cif_ms.dic b/cif_ms.dic index 1e2406c..96ab0bd 100644 --- a/cif_ms.dic +++ b/cif_ms.dic @@ -24,7 +24,7 @@ data_CIF_MS _dictionary.formalism Modulated _dictionary.class Instance _dictionary.version 3.2.5 - _dictionary.date 2025-06-04 + _dictionary.date 2025-10-20 _dictionary.uri http://www.iucr.org/cif/dic/cif_ms.dic _dictionary.ddl_conformance 4.1.0 _dictionary.namespace ModStruct @@ -473,7 +473,7 @@ save_ save_atom_site_anharmonic_adp.atom_site_label _definition.id '_atom_site_anharmonic_ADP.atom_site_label' - _definition.update 2024-05-02 + _definition.update 2025-10-20 _description.text ; The code that identifies an atom in a loop in which the Gram-Charlier @@ -488,7 +488,7 @@ save_atom_site_anharmonic_adp.atom_site_label _type.purpose Link _type.source Related _type.container Single - _type.contents Code + _type.contents Word save_ @@ -713,7 +713,7 @@ save_atom_site_anharmonic_adp_fourier.atom_site_label _definition.id '_atom_site_anharmonic_ADP_Fourier.atom_site_label' - _definition.update 2024-04-13 + _definition.update 2025-10-20 _description.text ; The code the that identifies an atom in a loop in which the Fourier @@ -728,7 +728,7 @@ save_atom_site_anharmonic_adp_fourier.atom_site_label _type.purpose Link _type.source Related _type.container Single - _type.contents Code + _type.contents Word save_ @@ -852,7 +852,7 @@ save_atom_site_anharmonic_adp_fourier.wave_vector_seq_id _definition.id '_atom_site_anharmonic_ADP_Fourier.wave_vector_seq_id' - _definition.update 2024-04-13 + _definition.update 2025-10-20 _description.text ; A numeric code identifying the wave vectors of the Fourier terms @@ -866,7 +866,7 @@ save_atom_site_anharmonic_adp_fourier.wave_vector_seq_id _type.purpose Link _type.source Related _type.container Single - _type.contents Code + _type.contents Integer save_ @@ -997,7 +997,7 @@ save_ save_atom_site_anharmonic_adp_fourier_param.cos _definition.id '_atom_site_anharmonic_ADP_Fourier_param.cos' - _definition.update 2024-04-13 + _definition.update 2025-10-20 _description.text ; The cosine coefficient [T(j...)cn], corresponding to the Fourier term @@ -1007,6 +1007,7 @@ save_atom_site_anharmonic_adp_fourier_param.cos ; _name.category_id atom_site_anharmonic_ADP_Fourier_param _name.object_id cos + _type.source Derived _units.code none _import.get @@ -1065,7 +1066,7 @@ save_atom_site_anharmonic_adp_fourier_param.modulus _definition.id '_atom_site_anharmonic_ADP_Fourier_param.modulus' - _definition.update 2024-04-13 + _definition.update 2025-10-20 _description.text ; The modulus [|T(j...)n|] of the complex amplitudes corresponding to @@ -1076,6 +1077,7 @@ save_atom_site_anharmonic_adp_fourier_param.modulus ; _name.category_id atom_site_anharmonic_ADP_Fourier_param _name.object_id modulus + _type.source Derived _enumeration.range 0.0: _units.code none @@ -1115,7 +1117,7 @@ save_atom_site_anharmonic_adp_fourier_param.phase _definition.id '_atom_site_anharmonic_ADP_Fourier_param.phase' - _definition.update 2024-04-13 + _definition.update 2025-10-20 _description.text ; _The phase [\q(j...)n/2\\p], in cycles, of the complex amplitude @@ -1126,6 +1128,7 @@ save_atom_site_anharmonic_adp_fourier_param.phase ; _name.category_id atom_site_anharmonic_ADP_Fourier_param _name.object_id phase + _type.source Derived _enumeration.range -1.0:1.0 _units.code cycles @@ -1165,7 +1168,7 @@ save_ save_atom_site_anharmonic_adp_fourier_param.sin _definition.id '_atom_site_anharmonic_ADP_Fourier_param.sin' - _definition.update 2024-04-13 + _definition.update 2025-10-20 _description.text ; The sine coefficient [T(j...)sn] corresponding to the Fourier term @@ -1175,6 +1178,7 @@ save_atom_site_anharmonic_adp_fourier_param.sin ; _name.category_id atom_site_anharmonic_ADP_Fourier_param _name.object_id sin + _type.source Derived _units.code none _import.get @@ -1232,7 +1236,7 @@ save_atom_site_anharmonic_adp_legendre.atom_site_label _definition.id '_atom_site_anharmonic_ADP_legendre.atom_site_label' - _definition.update 2024-05-02 + _definition.update 2025-10-20 _description.text ; The code the identifies an atom in a loop in which the Legendre @@ -1247,7 +1251,7 @@ save_atom_site_anharmonic_adp_legendre.atom_site_label _type.purpose Link _type.source Related _type.container Single - _type.contents Code + _type.contents Word save_ @@ -1449,7 +1453,7 @@ save_atom_site_anharmonic_adp_ortho.atom_site_label _definition.id '_atom_site_anharmonic_ADP_ortho.atom_site_label' - _definition.update 2024-04-17 + _definition.update 2025-10-20 _description.text ; The code that identifies an atom in a loop in which the ortho @@ -1469,7 +1473,7 @@ save_atom_site_anharmonic_adp_ortho.atom_site_label _type.purpose Link _type.source Related _type.container Single - _type.contents Code + _type.contents Word save_ @@ -1669,7 +1673,7 @@ save_atom_site_anharmonic_adp_xharm.atom_site_label _definition.id '_atom_site_anharmonic_ADP_xharm.atom_site_label' - _definition.update 2024-05-02 + _definition.update 2025-10-20 _description.text ; The code the identifies an atom in a loop in which the x-harmonics @@ -1684,7 +1688,7 @@ save_atom_site_anharmonic_adp_xharm.atom_site_label _type.purpose Link _type.source Related _type.container Single - _type.contents Code + _type.contents Word save_ @@ -1963,7 +1967,7 @@ save_atom_site_displace_fourier.atom_site_label _definition.id '_atom_site_displace_Fourier.atom_site_label' _alias.definition_id '_atom_site_displace_Fourier_atom_site_label' - _definition.update 2024-07-31 + _definition.update 2025-10-20 _description.text ; Modulation parameters are usually looped in separate lists. @@ -1986,7 +1990,7 @@ save_atom_site_displace_fourier.atom_site_label _type.purpose Link _type.source Related _type.container Single - _type.contents Code + _type.contents Word save_ @@ -2262,7 +2266,7 @@ save_atom_site_displace_fourier_param.cos _definition.id '_atom_site_displace_Fourier_param.cos' _alias.definition_id '_atom_site_displace_Fourier_param_cos' - _definition.update 2024-08-01 + _definition.update 2025-10-20 _description.text ; The cosine coefficient (Acn) corresponding to the Fourier term defined @@ -2272,6 +2276,7 @@ save_atom_site_displace_fourier_param.cos ; _name.category_id atom_site_displace_Fourier_param _name.object_id cos + _type.source Derived _units.code none _import.get @@ -2331,7 +2336,7 @@ save_atom_site_displace_fourier_param.modulus _definition.id '_atom_site_displace_Fourier_param.modulus' _alias.definition_id '_atom_site_displace_Fourier_param_modulus' - _definition.update 2024-08-01 + _definition.update 2025-10-20 _description.text ; The modulus (|An|) of the complex amplitude corresponding to the @@ -2341,6 +2346,7 @@ save_atom_site_displace_fourier_param.modulus ; _name.category_id atom_site_displace_Fourier_param _name.object_id modulus + _type.source Derived _enumeration.range 0.0: _units.code none @@ -2378,7 +2384,7 @@ save_atom_site_displace_fourier_param.phase _definition.id '_atom_site_displace_Fourier_param.phase' _alias.definition_id '_atom_site_displace_Fourier_param_phase' - _definition.update 2024-08-01 + _definition.update 2025-10-20 _description.text ; The phase (\fn/2\\p), in cycles, of the complex amplitude @@ -2389,6 +2395,7 @@ save_atom_site_displace_fourier_param.phase ; _name.category_id atom_site_displace_Fourier_param _name.object_id phase + _type.source Derived _enumeration.range -1.0:1.0 _units.code cycles @@ -2427,7 +2434,7 @@ save_atom_site_displace_fourier_param.sin _definition.id '_atom_site_displace_Fourier_param.sin' _alias.definition_id '_atom_site_displace_Fourier_param_sin' - _definition.update 2024-08-01 + _definition.update 2025-10-20 _description.text ; The sine coefficient (Asn) corresponding to the Fourier term defined @@ -2437,6 +2444,7 @@ save_atom_site_displace_fourier_param.sin ; _name.category_id atom_site_displace_Fourier_param _name.object_id sin + _type.source Derived _units.code none _import.get @@ -2613,7 +2621,7 @@ save_atom_site_displace_legendre.atom_site_label _definition.id '_atom_site_displace_Legendre.atom_site_label' _alias.definition_id '_jana_atom_site_displace_Legendre_atom_site_label' - _definition.update 2024-07-31 + _definition.update 2025-10-20 _description.text ; The code that identifies an atom or rigid group in a loop in which @@ -2627,7 +2635,7 @@ save_atom_site_displace_legendre.atom_site_label _type.purpose Link _type.source Related _type.container Single - _type.contents Code + _type.contents Word save_ @@ -2924,7 +2932,7 @@ save_atom_site_displace_ortho.atom_site_label _definition.id '_atom_site_displace_ortho.atom_site_label' _alias.definition_id '_jana_atom_site_displace_crenel_ortho_atom_site_label' - _definition.update 2024-07-31 + _definition.update 2025-10-20 _description.text ; The code that identifies an atom or rigid group in a loop in which @@ -2938,7 +2946,7 @@ save_atom_site_displace_ortho.atom_site_label _type.purpose Link _type.source Related _type.container Single - _type.contents Code + _type.contents Word save_ @@ -3230,7 +3238,7 @@ save_atom_site_displace_sawtooth.atom_site_label _definition.id '_atom_site_displace_sawtooth.atom_site_label' _alias.definition_id '_atom_site_displace_special_func_atom_site_label' - _definition.update 2025-06-04 + _definition.update 2025-10-20 _description.text ; The code that identifies an atom or rigid group in a loop in which @@ -3245,7 +3253,7 @@ save_atom_site_displace_sawtooth.atom_site_label _type.purpose Link _type.source Related _type.container Single - _type.contents Code + _type.contents Word save_ @@ -3253,7 +3261,7 @@ save_atom_site_displace_sawtooth.ax _definition.id '_atom_site_displace_sawtooth.ax' _alias.definition_id '_atom_site_displace_special_func_sawtooth_ax' - _definition.update 2025-06-04 + _definition.update 2025-10-20 _description.text ; The amplitude (maximum displacement) along the a (or a1) axis of a @@ -3261,6 +3269,7 @@ save_atom_site_displace_sawtooth.ax ; _name.category_id atom_site_displace_sawtooth _name.object_id ax + _type.source Derived _units.code none _import.get @@ -3296,7 +3305,7 @@ save_ save_atom_site_displace_sawtooth.axyz _definition.id '_atom_site_displace_sawtooth.axyz' - _definition.update 2025-06-04 + _definition.update 2025-10-20 _description.text ; The vector of amplitudes (maximum displacements) along the a (or a1), @@ -3305,7 +3314,7 @@ save_atom_site_displace_sawtooth.axyz _name.category_id atom_site_displace_sawtooth _name.object_id axyz _type.purpose Measurand - _type.source Assigned + _type.source Derived _type.container Matrix _type.dimension '[3]' _type.contents Real @@ -3345,7 +3354,7 @@ save_atom_site_displace_sawtooth.ay _definition.id '_atom_site_displace_sawtooth.ay' _alias.definition_id '_atom_site_displace_special_func_sawtooth_ay' - _definition.update 2025-06-04 + _definition.update 2025-10-20 _description.text ; The amplitude (maximum displacement) along the b (or a2) axis of a @@ -3353,6 +3362,7 @@ save_atom_site_displace_sawtooth.ay ; _name.category_id atom_site_displace_sawtooth _name.object_id ay + _type.source Derived _units.code none _import.get @@ -3389,7 +3399,7 @@ save_atom_site_displace_sawtooth.az _definition.id '_atom_site_displace_sawtooth.az' _alias.definition_id '_atom_site_displace_special_func_sawtooth_az' - _definition.update 2025-06-04 + _definition.update 2025-10-20 _description.text ; The amplitude (maximum displacement) along the c (or a3) axis of a @@ -3397,6 +3407,7 @@ save_atom_site_displace_sawtooth.az ; _name.category_id atom_site_displace_sawtooth _name.object_id az + _type.source Derived _units.code none _import.get @@ -3660,7 +3671,7 @@ save_atom_site_displace_xharm.atom_site_label _definition.id '_atom_site_displace_xharm.atom_site_label' _alias.definition_id '_jana_atom_site_displace_XHarm_site_label' - _definition.update 2024-07-31 + _definition.update 2025-10-20 _description.text ; The code that identifies an atom or rigid group in a loop in which the @@ -3678,7 +3689,7 @@ save_atom_site_displace_xharm.atom_site_label _type.purpose Link _type.source Related _type.container Single - _type.contents Code + _type.contents Word save_ @@ -3923,7 +3934,7 @@ save_ save_atom_site_displace_zigzag.atom_site_label _definition.id '_atom_site_displace_zigzag.atom_site_label' - _definition.update 2014-08-11 + _definition.update 2025-10-20 _description.text ; The code that identifies an atom or rigid group in a loop in which @@ -3938,7 +3949,7 @@ save_atom_site_displace_zigzag.atom_site_label _type.purpose Link _type.source Related _type.container Single - _type.contents Code + _type.contents Word save_ @@ -4134,8 +4145,10 @@ save_atom_site_fourier_wave_vector.q1_coeff '_atom_site_Fourier_wave_vector_q1_coeff' '_jana_atom_site_Fourier_wave_vector_q1_coeff' + _definition.update 2025-10-20 _name.category_id atom_site_Fourier_wave_vector _name.object_id q1_coeff + _type.source Derived _import.get [{'file':templ_attr.cif 'save':q_coeff_element}] @@ -4154,8 +4167,10 @@ save_atom_site_fourier_wave_vector.q1_coeff_seq_id _definition.id '_atom_site_Fourier_wave_vector.q1_coeff_seq_id' + _definition.update 2025-10-20 _name.category_id atom_site_Fourier_wave_vector _name.object_id q1_coeff_seq_id + _type.source Derived _import.get [{'file':templ_attr.cif 'save':q_coeff_seq_id}] @@ -4179,8 +4194,10 @@ save_atom_site_fourier_wave_vector.q2_coeff '_atom_site_Fourier_wave_vector_q2_coeff' '_jana_atom_site_Fourier_wave_vector_q2_coeff' + _definition.update 2025-10-20 _name.category_id atom_site_Fourier_wave_vector _name.object_id q2_coeff + _type.source Derived _import.get [{'file':templ_attr.cif 'save':q_coeff_element}] @@ -4199,8 +4216,10 @@ save_atom_site_fourier_wave_vector.q2_coeff_seq_id _definition.id '_atom_site_Fourier_wave_vector.q2_coeff_seq_id' + _definition.update 2025-10-20 _name.category_id atom_site_Fourier_wave_vector _name.object_id q2_coeff_seq_id + _type.source Derived _import.get [{'file':templ_attr.cif 'save':q_coeff_seq_id}] @@ -4224,8 +4243,10 @@ save_atom_site_fourier_wave_vector.q3_coeff '_atom_site_Fourier_wave_vector_q3_coeff' '_jana_atom_site_Fourier_wave_vector_q3_coeff' + _definition.update 2025-10-20 _name.category_id atom_site_Fourier_wave_vector _name.object_id q3_coeff + _type.source Derived _import.get [{'file':templ_attr.cif 'save':q_coeff_element}] @@ -4244,8 +4265,10 @@ save_atom_site_fourier_wave_vector.q3_coeff_seq_id _definition.id '_atom_site_Fourier_wave_vector.q3_coeff_seq_id' + _definition.update 2025-10-20 _name.category_id atom_site_Fourier_wave_vector _name.object_id q3_coeff_seq_id + _type.source Derived _import.get [{'file':templ_attr.cif 'save':q_coeff_seq_id}] @@ -4263,8 +4286,10 @@ save_ save_atom_site_fourier_wave_vector.q4_coeff _definition.id '_atom_site_Fourier_wave_vector.q4_coeff' + _definition.update 2025-10-20 _name.category_id atom_site_Fourier_wave_vector _name.object_id q4_coeff + _type.source Derived _import.get [{'file':templ_attr.cif 'save':q_coeff_element}] @@ -4283,8 +4308,10 @@ save_atom_site_fourier_wave_vector.q4_coeff_seq_id _definition.id '_atom_site_Fourier_wave_vector.q4_coeff_seq_id' + _definition.update 2025-10-20 _name.category_id atom_site_Fourier_wave_vector _name.object_id q4_coeff_seq_id + _type.source Derived _import.get [{'file':templ_attr.cif 'save':q_coeff_seq_id}] @@ -4302,8 +4329,10 @@ save_ save_atom_site_fourier_wave_vector.q5_coeff _definition.id '_atom_site_Fourier_wave_vector.q5_coeff' + _definition.update 2025-10-20 _name.category_id atom_site_Fourier_wave_vector _name.object_id q5_coeff + _type.source Derived _import.get [{'file':templ_attr.cif 'save':q_coeff_element}] @@ -4322,8 +4351,10 @@ save_atom_site_fourier_wave_vector.q5_coeff_seq_id _definition.id '_atom_site_Fourier_wave_vector.q5_coeff_seq_id' + _definition.update 2025-10-20 _name.category_id atom_site_Fourier_wave_vector _name.object_id q5_coeff_seq_id + _type.source Derived _import.get [{'file':templ_attr.cif 'save':q_coeff_seq_id}] @@ -4341,8 +4372,10 @@ save_ save_atom_site_fourier_wave_vector.q6_coeff _definition.id '_atom_site_Fourier_wave_vector.q6_coeff' + _definition.update 2025-10-20 _name.category_id atom_site_Fourier_wave_vector _name.object_id q6_coeff + _type.source Derived _import.get [{'file':templ_attr.cif 'save':q_coeff_element}] @@ -4361,8 +4394,10 @@ save_atom_site_fourier_wave_vector.q6_coeff_seq_id _definition.id '_atom_site_Fourier_wave_vector.q6_coeff_seq_id' + _definition.update 2025-10-20 _name.category_id atom_site_Fourier_wave_vector _name.object_id q6_coeff_seq_id + _type.source Derived _import.get [{'file':templ_attr.cif 'save':q_coeff_seq_id}] @@ -4380,8 +4415,10 @@ save_ save_atom_site_fourier_wave_vector.q7_coeff _definition.id '_atom_site_Fourier_wave_vector.q7_coeff' + _definition.update 2025-10-20 _name.category_id atom_site_Fourier_wave_vector _name.object_id q7_coeff + _type.source Derived _import.get [{'file':templ_attr.cif 'save':q_coeff_element}] @@ -4400,8 +4437,10 @@ save_atom_site_fourier_wave_vector.q7_coeff_seq_id _definition.id '_atom_site_Fourier_wave_vector.q7_coeff_seq_id' + _definition.update 2025-10-20 _name.category_id atom_site_Fourier_wave_vector _name.object_id q7_coeff_seq_id + _type.source Derived _import.get [{'file':templ_attr.cif 'save':q_coeff_seq_id}] @@ -4419,8 +4458,10 @@ save_ save_atom_site_fourier_wave_vector.q8_coeff _definition.id '_atom_site_Fourier_wave_vector.q8_coeff' + _definition.update 2025-10-20 _name.category_id atom_site_Fourier_wave_vector _name.object_id q8_coeff + _type.source Derived _import.get [{'file':templ_attr.cif 'save':q_coeff_element}] @@ -4439,8 +4480,10 @@ save_atom_site_fourier_wave_vector.q8_coeff_seq_id _definition.id '_atom_site_Fourier_wave_vector.q8_coeff_seq_id' + _definition.update 2025-10-20 _name.category_id atom_site_Fourier_wave_vector _name.object_id q8_coeff_seq_id + _type.source Derived _import.get [{'file':templ_attr.cif 'save':q_coeff_seq_id}] @@ -4458,8 +4501,10 @@ save_ save_atom_site_fourier_wave_vector.q9_coeff _definition.id '_atom_site_Fourier_wave_vector.q9_coeff' + _definition.update 2025-10-20 _name.category_id atom_site_Fourier_wave_vector _name.object_id q9_coeff + _type.source Derived _import.get [{'file':templ_attr.cif 'save':q_coeff_element}] @@ -4478,8 +4523,10 @@ save_atom_site_fourier_wave_vector.q9_coeff_seq_id _definition.id '_atom_site_Fourier_wave_vector.q9_coeff_seq_id' + _definition.update 2025-10-20 _name.category_id atom_site_Fourier_wave_vector _name.object_id q9_coeff_seq_id + _type.source Derived _import.get [{'file':templ_attr.cif 'save':q_coeff_seq_id}] @@ -4497,7 +4544,7 @@ save_ save_atom_site_fourier_wave_vector.q_coeff _definition.id '_atom_site_Fourier_wave_vector.q_coeff' - _definition.update 2024-08-06 + _definition.update 2025-10-20 _description.text ; The list of coefficients that express a given k as a linear combination @@ -4510,7 +4557,7 @@ save_atom_site_fourier_wave_vector.q_coeff _name.category_id atom_site_Fourier_wave_vector _name.object_id q_coeff _type.purpose Number - _type.source Assigned + _type.source Derived _type.container Matrix _type.contents Integer _enumeration.default [0] @@ -4546,7 +4593,7 @@ save_atom_site_fourier_wave_vector.q_coeff_seq_id _definition.id '_atom_site_Fourier_wave_vector.q_coeff_seq_id' - _definition.update 2024-08-06 + _definition.update 2025-10-20 _description.text ; The list of numeric codes that identifies each independent wave vector @@ -4561,7 +4608,7 @@ save_atom_site_fourier_wave_vector.q_coeff_seq_id _name.object_id q_coeff_seq_id _name.linked_item_id '_cell_wave_vector.seq_id' _type.purpose Link - _type.source Related + _type.source Derived _type.container Matrix _type.contents Integer _enumeration.default [1] @@ -4841,7 +4888,7 @@ save_atom_site_occ_crenel.atom_site_label _definition.id '_atom_site_occ_crenel.atom_site_label' _alias.definition_id '_atom_site_occ_special_func_atom_site_label' - _definition.update 2014-08-16 + _definition.update 2025-10-20 _description.text ; The code that identifies an atom or rigid group in a loop in @@ -4856,7 +4903,7 @@ save_atom_site_occ_crenel.atom_site_label _type.purpose Link _type.source Related _type.container Single - _type.contents Code + _type.contents Word save_ @@ -5072,7 +5119,7 @@ save_atom_site_occ_fourier.atom_site_label _definition.id '_atom_site_occ_Fourier.atom_site_label' _alias.definition_id '_atom_site_occ_Fourier_atom_site_label' - _definition.update 2024-07-31 + _definition.update 2025-10-20 _description.text ; The code that identifies an atom in a loop in which the Fourier @@ -5086,7 +5133,7 @@ save_atom_site_occ_fourier.atom_site_label _type.purpose Link _type.source Related _type.container Single - _type.contents Code + _type.contents Word save_ @@ -5258,7 +5305,7 @@ save_atom_site_occ_fourier_param.cos _definition.id '_atom_site_occ_Fourier_param.cos' _alias.definition_id '_atom_site_occ_Fourier_param_cos' - _definition.update 2024-08-01 + _definition.update 2025-10-20 _description.text ; The cosine coefficient (Pcn) corresponding to the Fourier term defined @@ -5267,6 +5314,7 @@ save_atom_site_occ_fourier_param.cos ; _name.category_id atom_site_occ_Fourier_param _name.object_id cos + _type.source Derived _units.code none _import.get @@ -5325,7 +5373,7 @@ save_atom_site_occ_fourier_param.modulus _definition.id '_atom_site_occ_Fourier_param.modulus' _alias.definition_id '_atom_site_occ_Fourier_param_modulus' - _definition.update 2024-08-01 + _definition.update 2025-10-20 _description.text ; The modulus (|Pn|) of the complex amplitude corresponding to the @@ -5334,6 +5382,7 @@ save_atom_site_occ_fourier_param.modulus ; _name.category_id atom_site_occ_Fourier_param _name.object_id modulus + _type.source Derived _enumeration.range 0.0: _units.code none @@ -5371,7 +5420,7 @@ save_atom_site_occ_fourier_param.phase _definition.id '_atom_site_occ_Fourier_param.phase' _alias.definition_id '_atom_site_occ_Fourier_param_phase' - _definition.update 2024-08-01 + _definition.update 2025-10-20 _description.text ; The phase (\dn/2\\p), in cycles, corresponding to the Fourier term @@ -5380,6 +5429,7 @@ save_atom_site_occ_fourier_param.phase ; _name.category_id atom_site_occ_Fourier_param _name.object_id phase + _type.source Derived _enumeration.range -1.0:1.0 _units.code cycles @@ -5417,7 +5467,7 @@ save_atom_site_occ_fourier_param.sin _definition.id '_atom_site_occ_Fourier_param.sin' _alias.definition_id '_atom_site_occ_Fourier_param_sin' - _definition.update 2024-08-01 + _definition.update 2025-10-20 _description.text ; The sine coefficient (Psn) corresponding to the Fourier term defined @@ -5426,6 +5476,7 @@ save_atom_site_occ_fourier_param.sin ; _name.category_id atom_site_occ_Fourier_param _name.object_id sin + _type.source Derived _units.code none _import.get @@ -5482,7 +5533,7 @@ save_atom_site_occ_legendre.atom_site_label _definition.id '_atom_site_occ_Legendre.atom_site_label' _alias.definition_id '_jana_atom_site_occ_Legendre_atom_site_label' - _definition.update 2024-07-31 + _definition.update 2025-10-20 _description.text ; The code that identifies an atom or rigid group in a loop in which @@ -5496,7 +5547,7 @@ save_atom_site_occ_legendre.atom_site_label _type.purpose Link _type.source Related _type.container Single - _type.contents Code + _type.contents Word save_ @@ -5608,7 +5659,7 @@ save_atom_site_occ_ortho.atom_site_label _definition.id '_atom_site_occ_ortho.atom_site_label' _alias.definition_id '_jana_atom_site_occ_crenel_ortho_atom_site_label' - _definition.update 2024-07-31 + _definition.update 2025-10-20 _description.text ; The code that identifies an atom or rigid group in a loop in which @@ -5622,7 +5673,7 @@ save_atom_site_occ_ortho.atom_site_label _type.purpose Link _type.source Related _type.container Single - _type.contents Code + _type.contents Word save_ @@ -5727,7 +5778,7 @@ save_atom_site_occ_xharm.atom_site_label _definition.id '_atom_site_occ_xharm.atom_site_label' _alias.definition_id '_jana_atom_site_occ_XHarm_atom_site_label' - _definition.update 2024-07-31 + _definition.update 2025-10-20 _description.text ; The code that identifies an atom or rigid group in a loop in which @@ -5741,7 +5792,7 @@ save_atom_site_occ_xharm.atom_site_label _type.purpose Link _type.source Related _type.container Single - _type.contents Code + _type.contents Word save_ @@ -5843,7 +5894,7 @@ save_atom_site_phason.atom_site_label _definition.id '_atom_site_phason.atom_site_label' _alias.definition_id '_atom_site_phason_atom_site_label' - _definition.update 2014-06-27 + _definition.update 2025-10-20 _description.text ; The code that identifies an atom or rigid group in a loop in @@ -5862,7 +5913,7 @@ save_atom_site_phason.atom_site_label _type.purpose Link _type.source Related _type.container Single - _type.contents Code + _type.contents Word save_ @@ -6121,7 +6172,7 @@ save_atom_site_rot_fourier.atom_site_label _definition.id '_atom_site_rot_Fourier.atom_site_label' _alias.definition_id '_atom_site_rot_Fourier_atom_site_label' - _definition.update 2024-07-31 + _definition.update 2025-10-20 _description.text ; The code that identifies a rigid group in a loop in which the Fourier @@ -6138,7 +6189,7 @@ save_atom_site_rot_fourier.atom_site_label _type.purpose Link _type.source Related _type.container Single - _type.contents Code + _type.contents Word save_ @@ -6525,7 +6576,7 @@ save_atom_site_rot_fourier_param.cos _definition.id '_atom_site_rot_Fourier_param.cos' _alias.definition_id '_atom_site_rot_Fourier_param_cos' - _definition.update 2024-08-01 + _definition.update 2025-10-20 _description.text ; The cosine coefficient (Rcn) corresponding to the Fourier term @@ -6535,6 +6586,7 @@ save_atom_site_rot_fourier_param.cos ; _name.category_id atom_site_rot_Fourier_param _name.object_id cos + _type.source Derived _units.code degrees _import.get @@ -6593,7 +6645,7 @@ save_atom_site_rot_fourier_param.modulus _definition.id '_atom_site_rot_Fourier_param.modulus' _alias.definition_id '_atom_site_rot_Fourier_param_modulus' - _definition.update 2024-08-01 + _definition.update 2025-10-20 _description.text ; The modulus (|Rn|) of the complex amplitude corresponding to the @@ -6603,6 +6655,7 @@ save_atom_site_rot_fourier_param.modulus ; _name.category_id atom_site_rot_Fourier_param _name.object_id modulus + _type.source Derived _enumeration.range 0.0: _units.code degrees @@ -6640,7 +6693,7 @@ save_atom_site_rot_fourier_param.phase _definition.id '_atom_site_rot_Fourier_param.phase' _alias.definition_id '_atom_site_rot_Fourier_param_phase' - _definition.update 2024-08-01 + _definition.update 2025-10-20 _description.text ; The phase (\yn/2\\p), in cycles, of the complex amplitude corresponding @@ -6650,6 +6703,7 @@ save_atom_site_rot_fourier_param.phase ; _name.category_id atom_site_rot_Fourier_param _name.object_id phase + _type.source Derived _enumeration.range -1.0:1.0 _units.code cycles @@ -6687,7 +6741,7 @@ save_atom_site_rot_fourier_param.sin _definition.id '_atom_site_rot_Fourier_param.sin' _alias.definition_id '_atom_site_rot_Fourier_param_sin' - _definition.update 2024-08-01 + _definition.update 2025-10-20 _description.text ; The sine coefficient (Rsn) corresponding to the Fourier term defined @@ -6697,6 +6751,7 @@ save_atom_site_rot_fourier_param.sin ; _name.category_id atom_site_rot_Fourier_param _name.object_id sin + _type.source Derived _units.code degrees _import.get @@ -6754,7 +6809,7 @@ save_ save_atom_site_rot_legendre.atom_site_label _definition.id '_atom_site_rot_Legendre.atom_site_label' - _definition.update 2024-07-31 + _definition.update 2025-10-20 _description.text ; The code that identifies an atom or rigid group in a loop in which @@ -6772,7 +6827,7 @@ save_atom_site_rot_legendre.atom_site_label _type.purpose Link _type.source Related _type.container Single - _type.contents Code + _type.contents Word save_ @@ -6949,7 +7004,7 @@ save_ save_atom_site_rot_ortho.atom_site_label _definition.id '_atom_site_rot_ortho.atom_site_label' - _definition.update 2024-07-31 + _definition.update 2025-10-20 _description.text ; The code that identifies an atom or rigid group in a loop in which @@ -6967,7 +7022,7 @@ save_atom_site_rot_ortho.atom_site_label _type.purpose Link _type.source Related _type.container Single - _type.contents Code + _type.contents Word save_ @@ -7156,7 +7211,7 @@ save_atom_site_rot_sawtooth.atom_site_label _definition.id '_atom_site_rot_sawtooth.atom_site_label' _alias.definition_id '_atom_site_rot_special_func_atom_site_label' - _definition.update 2025-06-04 + _definition.update 2025-10-20 _description.text ; The code that identifies a rigid group in a loop in which a sawtooth @@ -7171,7 +7226,7 @@ save_atom_site_rot_sawtooth.atom_site_label _type.purpose Link _type.source Related _type.container Single - _type.contents Code + _type.contents Word save_ @@ -7179,7 +7234,7 @@ save_atom_site_rot_sawtooth.ax _definition.id '_atom_site_rot_sawtooth.ax' _alias.definition_id '_atom_site_rot_special_func_sawtooth_ax' - _definition.update 2025-06-04 + _definition.update 2025-10-20 _description.text ; The amplitude (maximum rotation) around the a (or a1) axis of a @@ -7187,6 +7242,7 @@ save_atom_site_rot_sawtooth.ax ; _name.category_id atom_site_rot_sawtooth _name.object_id ax + _type.source Derived _units.code degrees _import.get @@ -7222,7 +7278,7 @@ save_ save_atom_site_rot_sawtooth.axyz _definition.id '_atom_site_rot_sawtooth.axyz' - _definition.update 2025-06-04 + _definition.update 2025-10-20 _description.text ; The vector of amplitudes (maximum rotations) around the a (or a1), @@ -7231,7 +7287,7 @@ save_atom_site_rot_sawtooth.axyz _name.category_id atom_site_rot_sawtooth _name.object_id axyz _type.purpose Measurand - _type.source Assigned + _type.source Derived _type.container Matrix _type.dimension '[3]' _type.contents Real @@ -7271,7 +7327,7 @@ save_atom_site_rot_sawtooth.ay _definition.id '_atom_site_rot_sawtooth.ay' _alias.definition_id '_atom_site_rot_special_func_sawtooth_ay' - _definition.update 2025-06-04 + _definition.update 2025-10-20 _description.text ; The amplitude (maximum rotation) around the b (or a2) axis of a @@ -7279,6 +7335,7 @@ save_atom_site_rot_sawtooth.ay ; _name.category_id atom_site_rot_sawtooth _name.object_id ay + _type.source Derived _units.code degrees _import.get @@ -7315,7 +7372,7 @@ save_atom_site_rot_sawtooth.az _definition.id '_atom_site_rot_sawtooth.az' _alias.definition_id '_atom_site_rot_special_func_sawtooth_az' - _definition.update 2025-06-04 + _definition.update 2025-10-20 _description.text ; The amplitude (maximum rotation) around the c (or a3) axis of a @@ -7323,6 +7380,7 @@ save_atom_site_rot_sawtooth.az ; _name.category_id atom_site_rot_sawtooth _name.object_id az + _type.source Derived _units.code degrees _import.get @@ -7464,7 +7522,7 @@ save_ save_atom_site_rot_xharm.atom_site_label _definition.id '_atom_site_rot_xharm.atom_site_label' - _definition.update 2024-07-31 + _definition.update 2025-10-20 _description.text ; The code that identifies an atom or rigid group in a loop in which @@ -7482,7 +7540,7 @@ save_atom_site_rot_xharm.atom_site_label _type.purpose Link _type.source Related _type.container Single - _type.contents Code + _type.contents Word save_ @@ -7668,7 +7726,7 @@ save_ save_atom_site_rot_zigzag.atom_site_label _definition.id '_atom_site_rot_zigzag.atom_site_label' - _definition.update 2014-08-11 + _definition.update 2025-10-20 _description.text ; The code that identifies an atom or rigid group in a loop in which @@ -7683,7 +7741,7 @@ save_atom_site_rot_zigzag.atom_site_label _type.purpose Link _type.source Related _type.container Single - _type.contents Code + _type.contents Word save_ @@ -7933,7 +7991,7 @@ save_atom_site_u_fourier.atom_site_label _definition.id '_atom_site_U_Fourier.atom_site_label' _alias.definition_id '_atom_site_U_Fourier_atom_site_label' - _definition.update 2024-07-31 + _definition.update 2025-10-20 _description.text ; The code that identifies an atom in a loop in which the Fourier @@ -7947,7 +8005,7 @@ save_atom_site_u_fourier.atom_site_label _type.purpose Link _type.source Related _type.container Single - _type.contents Code + _type.contents Word save_ @@ -8189,7 +8247,7 @@ save_atom_site_u_fourier_param.cos _definition.id '_atom_site_U_Fourier_param.cos' _alias.definition_id '_atom_site_U_Fourier_param_cos' - _definition.update 2024-08-01 + _definition.update 2025-10-20 _description.text ; The cosine coefficient [U(ij)cn] corresponding to the Fourier term @@ -8199,6 +8257,7 @@ save_atom_site_u_fourier_param.cos ; _name.category_id atom_site_U_Fourier_param _name.object_id cos + _type.source Derived _units.code angstrom_squared _import.get @@ -8257,7 +8316,7 @@ save_atom_site_u_fourier_param.modulus _definition.id '_atom_site_U_Fourier_param.modulus' _alias.definition_id '_atom_site_U_Fourier_param_modulus' - _definition.update 2024-08-01 + _definition.update 2025-10-20 _description.text ; The the modulus [|U(ij)n|] of the complex amplitudes corresponding @@ -8267,6 +8326,7 @@ save_atom_site_u_fourier_param.modulus ; _name.category_id atom_site_U_Fourier_param _name.object_id modulus + _type.source Derived _enumeration.range 0.0: _units.code angstrom_squared @@ -8304,7 +8364,7 @@ save_atom_site_u_fourier_param.phase _definition.id '_atom_site_U_Fourier_param.phase' _alias.definition_id '_atom_site_U_Fourier_param_phase' - _definition.update 2024-08-01 + _definition.update 2025-10-20 _description.text ; The phase [\c(ij)n/2\\p], in cycles, of the complex amplitude @@ -8315,6 +8375,7 @@ save_atom_site_u_fourier_param.phase ; _name.category_id atom_site_U_Fourier_param _name.object_id phase + _type.source Derived _enumeration.range -1.0:1.0 _units.code cycles @@ -8352,7 +8413,7 @@ save_atom_site_u_fourier_param.sin _definition.id '_atom_site_U_Fourier_param.sin' _alias.definition_id '_atom_site_U_Fourier_param_sin' - _definition.update 2024-08-01 + _definition.update 2025-10-20 _description.text ; The sine coefficient [U(ij)sn] corresponding to the Fourier term @@ -8362,6 +8423,7 @@ save_atom_site_u_fourier_param.sin ; _name.category_id atom_site_U_Fourier_param _name.object_id sin + _type.source Derived _units.code angstrom_squared _import.get @@ -8504,7 +8566,7 @@ save_atom_site_u_legendre.atom_site_label _definition.id '_atom_site_U_Legendre.atom_site_label' _alias.definition_id '_jana_atom_site_U_Legendre_atom_site_label' - _definition.update 2024-07-31 + _definition.update 2025-10-20 _description.text ; The code that identifies an atom in a loop in which the Legendre @@ -8518,7 +8580,7 @@ save_atom_site_u_legendre.atom_site_label _type.purpose Link _type.source Related _type.container Single - _type.contents Code + _type.contents Word save_ @@ -8661,7 +8723,7 @@ save_atom_site_u_ortho.atom_site_label _definition.id '_atom_site_U_ortho.atom_site_label' _alias.definition_id '_jana_atom_site_U_crenel_ortho_atom_site_label' - _definition.update 2024-07-31 + _definition.update 2025-10-20 _description.text ; The code that identifies an atom in a loop in which the ortho @@ -8675,7 +8737,7 @@ save_atom_site_u_ortho.atom_site_label _type.purpose Link _type.source Related _type.container Single - _type.contents Code + _type.contents Word save_ @@ -8907,7 +8969,7 @@ save_atom_site_u_xharm.atom_site_label _definition.id '_atom_site_U_xharm.atom_site_label' _alias.definition_id '_jana_atom_site_U_XHarm_atom_site_label' - _definition.update 2024-07-31 + _definition.update 2025-10-20 _description.text ; The code that identifies an atom in a loop in which the x-harmonic @@ -8921,7 +8983,7 @@ save_atom_site_u_xharm.atom_site_label _type.purpose Link _type.source Related _type.container Single - _type.contents Code + _type.contents Word save_ @@ -9255,7 +9317,7 @@ save_ save_atom_sites_modulation.global_phase_list _definition.id '_atom_sites_modulation.global_phase_list' - _definition.update 2025-06-04 + _definition.update 2025-10-20 _description.text ; The initial phases, in cycles, of the modulation waves. For @@ -9289,7 +9351,7 @@ save_atom_sites_modulation.global_phase_list _name.category_id atom_sites_modulation _name.object_id 'global_phase_list' _type.purpose Number - _type.source Assigned + _type.source Derived _type.container Matrix _type.contents Real _enumeration.default [0.0] @@ -9332,7 +9394,7 @@ save_atom_sites_modulation.global_phase_t_1 '_atom_sites_modulation_global_phase_t_1' '_jana_cell_commen_t_section_1' - _definition.update 2024-08-06 + _definition.update 2025-10-20 _description.text ; Initial phase component in _atom_sites_modulation.global_phase_list. @@ -9340,7 +9402,7 @@ save_atom_sites_modulation.global_phase_t_1 _name.category_id atom_sites_modulation _name.object_id 'global_phase_t_1' _type.purpose Number - _type.source Assigned + _type.source Derived _type.container Single _type.contents Real _enumeration.range -1.0:1.0 @@ -9365,7 +9427,7 @@ save_atom_sites_modulation.global_phase_t_2 '_atom_sites_modulation_global_phase_t_2' '_jana_cell_commen_t_section_2' - _definition.update 2024-08-06 + _definition.update 2025-10-20 _description.text ; Initial phase component in _atom_sites_modulation.global_phase_list. @@ -9373,7 +9435,7 @@ save_atom_sites_modulation.global_phase_t_2 _name.category_id atom_sites_modulation _name.object_id 'global_phase_t_2' _type.purpose Number - _type.source Assigned + _type.source Derived _type.container Single _type.contents Real _enumeration.range -1.0:1.0 @@ -9398,7 +9460,7 @@ save_atom_sites_modulation.global_phase_t_3 '_atom_sites_modulation_global_phase_t_3' '_jana_cell_commen_t_section_3' - _definition.update 2024-08-06 + _definition.update 2025-10-20 _description.text ; Initial phase component in _atom_sites_modulation.global_phase_list. @@ -9406,7 +9468,7 @@ save_atom_sites_modulation.global_phase_t_3 _name.category_id atom_sites_modulation _name.object_id 'global_phase_t_3' _type.purpose Number - _type.source Assigned + _type.source Derived _type.container Single _type.contents Real _enumeration.range -1.0:1.0 @@ -9426,7 +9488,7 @@ save_atom_sites_modulation.global_phase_t_4 _definition.id '_atom_sites_modulation.global_phase_t_4' _alias.definition_id '_atom_sites_modulation_global_phase_t_4' - _definition.update 2024-08-06 + _definition.update 2025-10-20 _description.text ; Initial phase component in _atom_sites_modulation.global_phase_list. @@ -9434,7 +9496,7 @@ save_atom_sites_modulation.global_phase_t_4 _name.category_id atom_sites_modulation _name.object_id 'global_phase_t_4' _type.purpose Number - _type.source Assigned + _type.source Derived _type.container Single _type.contents Real _enumeration.range -1.0:1.0 @@ -9454,7 +9516,7 @@ save_atom_sites_modulation.global_phase_t_5 _definition.id '_atom_sites_modulation.global_phase_t_5' _alias.definition_id '_atom_sites_modulation_global_phase_t_5' - _definition.update 2024-08-06 + _definition.update 2025-10-20 _description.text ; Initial phase component in _atom_sites_modulation.global_phase_list. @@ -9462,7 +9524,7 @@ save_atom_sites_modulation.global_phase_t_5 _name.category_id atom_sites_modulation _name.object_id 'global_phase_t_5' _type.purpose Number - _type.source Assigned + _type.source Derived _type.container Single _type.contents Real _enumeration.range -1.0:1.0 @@ -9482,7 +9544,7 @@ save_atom_sites_modulation.global_phase_t_6 _definition.id '_atom_sites_modulation.global_phase_t_6' _alias.definition_id '_atom_sites_modulation_global_phase_t_6' - _definition.update 2024-08-06 + _definition.update 2025-10-20 _description.text ; Initial phase component in _atom_sites_modulation.global_phase_list. @@ -9490,7 +9552,7 @@ save_atom_sites_modulation.global_phase_t_6 _name.category_id atom_sites_modulation _name.object_id 'global_phase_t_6' _type.purpose Number - _type.source Assigned + _type.source Derived _type.container Single _type.contents Real _enumeration.range -1.0:1.0 @@ -9510,7 +9572,7 @@ save_atom_sites_modulation.global_phase_t_7 _definition.id '_atom_sites_modulation.global_phase_t_7' _alias.definition_id '_atom_sites_modulation_global_phase_t_7' - _definition.update 2024-08-06 + _definition.update 2025-10-20 _description.text ; Initial phase component in _atom_sites_modulation.global_phase_list. @@ -9518,7 +9580,7 @@ save_atom_sites_modulation.global_phase_t_7 _name.category_id atom_sites_modulation _name.object_id 'global_phase_t_7' _type.purpose Number - _type.source Assigned + _type.source Derived _type.container Single _type.contents Real _enumeration.range -1.0:1.0 @@ -9538,7 +9600,7 @@ save_atom_sites_modulation.global_phase_t_8 _definition.id '_atom_sites_modulation.global_phase_t_8' _alias.definition_id '_atom_sites_modulation_global_phase_t_8' - _definition.update 2024-08-06 + _definition.update 2025-10-20 _description.text ; Initial phase component in _atom_sites_modulation.global_phase_list. @@ -9546,7 +9608,7 @@ save_atom_sites_modulation.global_phase_t_8 _name.category_id atom_sites_modulation _name.object_id 'global_phase_t_8' _type.purpose Number - _type.source Assigned + _type.source Derived _type.container Single _type.contents Real _enumeration.range -1.0:1.0 @@ -9565,7 +9627,7 @@ save_ save_atom_sites_modulation.global_phase_t_9 _definition.id '_atom_sites_modulation.global_phase_t_9' - _definition.update 2024-08-06 + _definition.update 2025-10-20 _description.text ; Initial phase component in _atom_sites_modulation.global_phase_list. @@ -9573,7 +9635,7 @@ save_atom_sites_modulation.global_phase_t_9 _name.category_id atom_sites_modulation _name.object_id 'global_phase_t_9' _type.purpose Number - _type.source Assigned + _type.source Derived _type.container Single _type.contents Real _enumeration.range -1.0:1.0 @@ -9872,7 +9934,7 @@ save_ save_cell.commen_supercell_matrix _definition.id '_cell.commen_supercell_matrix' - _definition.update 2024-07-26 + _definition.update 2025-10-20 _description.text ; For commensurately modulated structures the transformation, T, @@ -9887,7 +9949,7 @@ save_cell.commen_supercell_matrix _name.category_id cell _name.object_id commen_supercell_matrix _type.purpose Number - _type.source Assigned + _type.source Derived _type.container Matrix _type.dimension '[3,3]' _type.contents Integer @@ -9915,7 +9977,7 @@ save_cell.commen_supercell_matrix_1_1 _definition.id '_cell.commen_supercell_matrix_1_1' _alias.definition_id '_jana_cell_commen_supercell_matrix_1_1' - _definition.update 2024-07-26 + _definition.update 2025-10-20 _description.text ; Element of _cell.commen_supercell_matrix. @@ -9923,7 +9985,7 @@ save_cell.commen_supercell_matrix_1_1 _name.category_id cell _name.object_id commen_supercell_matrix_1_1 _type.purpose Number - _type.source Assigned + _type.source Derived _type.container Single _type.contents Integer _enumeration.default 1 @@ -9941,7 +10003,7 @@ save_cell.commen_supercell_matrix_1_2 _definition.id '_cell.commen_supercell_matrix_1_2' _alias.definition_id '_jana_cell_commen_supercell_matrix_1_2' - _definition.update 2024-07-26 + _definition.update 2025-10-20 _description.text ; Element of _cell.commen_supercell_matrix. @@ -9949,7 +10011,7 @@ save_cell.commen_supercell_matrix_1_2 _name.category_id cell _name.object_id commen_supercell_matrix_1_2 _type.purpose Number - _type.source Assigned + _type.source Derived _type.container Single _type.contents Integer _enumeration.default 0 @@ -9967,7 +10029,7 @@ save_cell.commen_supercell_matrix_1_3 _definition.id '_cell.commen_supercell_matrix_1_3' _alias.definition_id '_jana_cell_commen_supercell_matrix_1_3' - _definition.update 2024-07-26 + _definition.update 2025-10-20 _description.text ; Element of _cell.commen_supercell_matrix. @@ -9975,7 +10037,7 @@ save_cell.commen_supercell_matrix_1_3 _name.category_id cell _name.object_id commen_supercell_matrix_1_3 _type.purpose Number - _type.source Assigned + _type.source Derived _type.container Single _type.contents Integer _enumeration.default 0 @@ -9993,7 +10055,7 @@ save_cell.commen_supercell_matrix_2_1 _definition.id '_cell.commen_supercell_matrix_2_1' _alias.definition_id '_jana_cell_commen_supercell_matrix_2_1' - _definition.update 2024-07-26 + _definition.update 2025-10-20 _description.text ; Element of _cell.commen_supercell_matrix. @@ -10001,7 +10063,7 @@ save_cell.commen_supercell_matrix_2_1 _name.category_id cell _name.object_id commen_supercell_matrix_2_1 _type.purpose Number - _type.source Assigned + _type.source Derived _type.container Single _type.contents Integer _enumeration.default 0 @@ -10019,7 +10081,7 @@ save_cell.commen_supercell_matrix_2_2 _definition.id '_cell.commen_supercell_matrix_2_2' _alias.definition_id '_jana_cell_commen_supercell_matrix_2_2' - _definition.update 2024-07-26 + _definition.update 2025-10-20 _description.text ; Element of _cell.commen_supercell_matrix. @@ -10027,7 +10089,7 @@ save_cell.commen_supercell_matrix_2_2 _name.category_id cell _name.object_id commen_supercell_matrix_2_2 _type.purpose Number - _type.source Assigned + _type.source Derived _type.container Single _type.contents Integer _enumeration.default 1 @@ -10045,7 +10107,7 @@ save_cell.commen_supercell_matrix_2_3 _definition.id '_cell.commen_supercell_matrix_2_3' _alias.definition_id '_jana_cell_commen_supercell_matrix_2_3' - _definition.update 2024-07-26 + _definition.update 2025-10-20 _description.text ; Element of _cell.commen_supercell_matrix. @@ -10053,7 +10115,7 @@ save_cell.commen_supercell_matrix_2_3 _name.category_id cell _name.object_id commen_supercell_matrix_2_3 _type.purpose Number - _type.source Assigned + _type.source Derived _type.container Single _type.contents Integer _enumeration.default 0 @@ -10071,7 +10133,7 @@ save_cell.commen_supercell_matrix_3_1 _definition.id '_cell.commen_supercell_matrix_3_1' _alias.definition_id '_jana_cell_commen_supercell_matrix_3_1' - _definition.update 2024-07-26 + _definition.update 2025-10-20 _description.text ; Element of _cell.commen_supercell_matrix. @@ -10079,7 +10141,7 @@ save_cell.commen_supercell_matrix_3_1 _name.category_id cell _name.object_id commen_supercell_matrix_3_1 _type.purpose Number - _type.source Assigned + _type.source Derived _type.container Single _type.contents Integer _enumeration.default 0 @@ -10097,7 +10159,7 @@ save_cell.commen_supercell_matrix_3_2 _definition.id '_cell.commen_supercell_matrix_3_2' _alias.definition_id '_jana_cell_commen_supercell_matrix_3_2' - _definition.update 2024-07-26 + _definition.update 2025-10-20 _description.text ; Element of _cell.commen_supercell_matrix. @@ -10105,7 +10167,7 @@ save_cell.commen_supercell_matrix_3_2 _name.category_id cell _name.object_id commen_supercell_matrix_3_2 _type.purpose Number - _type.source Assigned + _type.source Derived _type.container Single _type.contents Integer _enumeration.default 0 @@ -10123,7 +10185,7 @@ save_cell.commen_supercell_matrix_3_3 _definition.id '_cell.commen_supercell_matrix_3_3' _alias.definition_id '_jana_cell_commen_supercell_matrix_3_3' - _definition.update 2024-07-26 + _definition.update 2025-10-20 _description.text ; Element of _cell.commen_supercell_matrix. @@ -10131,7 +10193,7 @@ save_cell.commen_supercell_matrix_3_3 _name.category_id cell _name.object_id commen_supercell_matrix_3_3 _type.purpose Number - _type.source Assigned + _type.source Derived _type.container Single _type.contents Integer _enumeration.default 1 @@ -10330,7 +10392,7 @@ save_ save_cell_subsystem.matrix_w _definition.id '_cell_subsystem.matrix_W' - _definition.update 2024-08-06 + _definition.update 2025-10-20 _description.text ; In the case of composites, for each subsystem the matrix W as @@ -10416,7 +10478,7 @@ save_cell_subsystem.matrix_w _name.category_id cell_subsystem _name.object_id matrix_W _type.purpose Number - _type.source Assigned + _type.source Derived _type.container Matrix _type.contents Real @@ -10486,8 +10548,10 @@ save_cell_subsystem.matrix_w_10_1 _definition.id '_cell_subsystem.matrix_W_10_1' _alias.definition_id '_cell_subsystem_matrix_W_10_1' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_10_1 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10505,8 +10569,10 @@ save_cell_subsystem.matrix_w_10_10 _definition.id '_cell_subsystem.matrix_W_10_10' _alias.definition_id '_cell_subsystem_matrix_W_10_10' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_10_10 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10524,8 +10590,10 @@ save_cell_subsystem.matrix_w_10_11 _definition.id '_cell_subsystem.matrix_W_10_11' _alias.definition_id '_cell_subsystem_matrix_W_10_11' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_10_11 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10542,8 +10610,10 @@ save_ save_cell_subsystem.matrix_w_10_12 _definition.id '_cell_subsystem.matrix_W_10_12' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_10_12 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10561,8 +10631,10 @@ save_cell_subsystem.matrix_w_10_2 _definition.id '_cell_subsystem.matrix_W_10_2' _alias.definition_id '_cell_subsystem_matrix_W_10_2' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_10_2 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10580,8 +10652,10 @@ save_cell_subsystem.matrix_w_10_3 _definition.id '_cell_subsystem.matrix_W_10_3' _alias.definition_id '_cell_subsystem_matrix_W_10_3' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_10_3 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10599,8 +10673,10 @@ save_cell_subsystem.matrix_w_10_4 _definition.id '_cell_subsystem.matrix_W_10_4' _alias.definition_id '_cell_subsystem_matrix_W_10_4' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_10_4 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10618,8 +10694,10 @@ save_cell_subsystem.matrix_w_10_5 _definition.id '_cell_subsystem.matrix_W_10_5' _alias.definition_id '_cell_subsystem_matrix_W_10_5' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_10_5 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10637,8 +10715,10 @@ save_cell_subsystem.matrix_w_10_6 _definition.id '_cell_subsystem.matrix_W_10_6' _alias.definition_id '_cell_subsystem_matrix_W_10_6' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_10_6 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10656,8 +10736,10 @@ save_cell_subsystem.matrix_w_10_7 _definition.id '_cell_subsystem.matrix_W_10_7' _alias.definition_id '_cell_subsystem_matrix_W_10_7' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_10_7 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10675,8 +10757,10 @@ save_cell_subsystem.matrix_w_10_8 _definition.id '_cell_subsystem.matrix_W_10_8' _alias.definition_id '_cell_subsystem_matrix_W_10_8' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_10_8 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10694,8 +10778,10 @@ save_cell_subsystem.matrix_w_10_9 _definition.id '_cell_subsystem.matrix_W_10_9' _alias.definition_id '_cell_subsystem_matrix_W_10_9' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_10_9 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10713,8 +10799,10 @@ save_cell_subsystem.matrix_w_11_1 _definition.id '_cell_subsystem.matrix_W_11_1' _alias.definition_id '_cell_subsystem_matrix_W_11_1' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_11_1 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10732,8 +10820,10 @@ save_cell_subsystem.matrix_w_11_10 _definition.id '_cell_subsystem.matrix_W_11_10' _alias.definition_id '_cell_subsystem_matrix_W_11_10' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_11_10 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10751,8 +10841,10 @@ save_cell_subsystem.matrix_w_11_11 _definition.id '_cell_subsystem.matrix_W_11_11' _alias.definition_id '_cell_subsystem_matrix_W_11_11' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_11_11 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10769,8 +10861,10 @@ save_ save_cell_subsystem.matrix_w_11_12 _definition.id '_cell_subsystem.matrix_W_11_12' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_11_12 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10788,8 +10882,10 @@ save_cell_subsystem.matrix_w_11_2 _definition.id '_cell_subsystem.matrix_W_11_2' _alias.definition_id '_cell_subsystem_matrix_W_11_2' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_11_2 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10807,8 +10903,10 @@ save_cell_subsystem.matrix_w_11_3 _definition.id '_cell_subsystem.matrix_W_11_3' _alias.definition_id '_cell_subsystem_matrix_W_11_3' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_11_3 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10826,8 +10924,10 @@ save_cell_subsystem.matrix_w_11_4 _definition.id '_cell_subsystem.matrix_W_11_4' _alias.definition_id '_cell_subsystem_matrix_W_11_4' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_11_4 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10845,8 +10945,10 @@ save_cell_subsystem.matrix_w_11_5 _definition.id '_cell_subsystem.matrix_W_11_5' _alias.definition_id '_cell_subsystem_matrix_W_11_5' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_11_5 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10864,8 +10966,10 @@ save_cell_subsystem.matrix_w_11_6 _definition.id '_cell_subsystem.matrix_W_11_6' _alias.definition_id '_cell_subsystem_matrix_W_11_6' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_11_6 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10883,8 +10987,10 @@ save_cell_subsystem.matrix_w_11_7 _definition.id '_cell_subsystem.matrix_W_11_7' _alias.definition_id '_cell_subsystem_matrix_W_11_7' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_11_7 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10902,8 +11008,10 @@ save_cell_subsystem.matrix_w_11_8 _definition.id '_cell_subsystem.matrix_W_11_8' _alias.definition_id '_cell_subsystem_matrix_W_11_8' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_11_8 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10921,8 +11029,10 @@ save_cell_subsystem.matrix_w_11_9 _definition.id '_cell_subsystem.matrix_W_11_9' _alias.definition_id '_cell_subsystem_matrix_W_11_9' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_11_9 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10939,8 +11049,10 @@ save_ save_cell_subsystem.matrix_w_12_1 _definition.id '_cell_subsystem.matrix_W_12_1' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_12_1 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10957,8 +11069,10 @@ save_ save_cell_subsystem.matrix_w_12_10 _definition.id '_cell_subsystem.matrix_W_12_10' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_12_10 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10975,8 +11089,10 @@ save_ save_cell_subsystem.matrix_w_12_11 _definition.id '_cell_subsystem.matrix_W_12_11' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_12_11 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10993,8 +11109,10 @@ save_ save_cell_subsystem.matrix_w_12_12 _definition.id '_cell_subsystem.matrix_W_12_12' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_12_12 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11011,8 +11129,10 @@ save_ save_cell_subsystem.matrix_w_12_2 _definition.id '_cell_subsystem.matrix_W_12_2' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_12_2 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11029,8 +11149,10 @@ save_ save_cell_subsystem.matrix_w_12_3 _definition.id '_cell_subsystem.matrix_W_12_3' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_12_3 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11047,8 +11169,10 @@ save_ save_cell_subsystem.matrix_w_12_4 _definition.id '_cell_subsystem.matrix_W_12_4' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_12_4 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11065,8 +11189,10 @@ save_ save_cell_subsystem.matrix_w_12_5 _definition.id '_cell_subsystem.matrix_W_12_5' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_12_5 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11083,8 +11209,10 @@ save_ save_cell_subsystem.matrix_w_12_6 _definition.id '_cell_subsystem.matrix_W_12_6' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_12_6 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11101,8 +11229,10 @@ save_ save_cell_subsystem.matrix_w_12_7 _definition.id '_cell_subsystem.matrix_W_12_7' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_12_7 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11119,8 +11249,10 @@ save_ save_cell_subsystem.matrix_w_12_8 _definition.id '_cell_subsystem.matrix_W_12_8' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_12_8 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11137,8 +11269,10 @@ save_ save_cell_subsystem.matrix_w_12_9 _definition.id '_cell_subsystem.matrix_W_12_9' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_12_9 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11156,8 +11290,10 @@ save_cell_subsystem.matrix_w_1_1 _definition.id '_cell_subsystem.matrix_W_1_1' _alias.definition_id '_cell_subsystem_matrix_W_1_1' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_1_1 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11175,8 +11311,10 @@ save_cell_subsystem.matrix_w_1_10 _definition.id '_cell_subsystem.matrix_W_1_10' _alias.definition_id '_cell_subsystem_matrix_W_1_10' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_1_10 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11194,8 +11332,10 @@ save_cell_subsystem.matrix_w_1_11 _definition.id '_cell_subsystem.matrix_W_1_11' _alias.definition_id '_cell_subsystem_matrix_W_1_11' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_1_11 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11212,8 +11352,10 @@ save_ save_cell_subsystem.matrix_w_1_12 _definition.id '_cell_subsystem.matrix_W_1_12' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_1_12 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11231,8 +11373,10 @@ save_cell_subsystem.matrix_w_1_2 _definition.id '_cell_subsystem.matrix_W_1_2' _alias.definition_id '_cell_subsystem_matrix_W_1_2' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_1_2 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11250,8 +11394,10 @@ save_cell_subsystem.matrix_w_1_3 _definition.id '_cell_subsystem.matrix_W_1_3' _alias.definition_id '_cell_subsystem_matrix_W_1_3' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_1_3 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11269,8 +11415,10 @@ save_cell_subsystem.matrix_w_1_4 _definition.id '_cell_subsystem.matrix_W_1_4' _alias.definition_id '_cell_subsystem_matrix_W_1_4' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_1_4 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11288,8 +11436,10 @@ save_cell_subsystem.matrix_w_1_5 _definition.id '_cell_subsystem.matrix_W_1_5' _alias.definition_id '_cell_subsystem_matrix_W_1_5' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_1_5 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11307,8 +11457,10 @@ save_cell_subsystem.matrix_w_1_6 _definition.id '_cell_subsystem.matrix_W_1_6' _alias.definition_id '_cell_subsystem_matrix_W_1_6' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_1_6 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11326,8 +11478,10 @@ save_cell_subsystem.matrix_w_1_7 _definition.id '_cell_subsystem.matrix_W_1_7' _alias.definition_id '_cell_subsystem_matrix_W_1_7' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_1_7 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11345,8 +11499,10 @@ save_cell_subsystem.matrix_w_1_8 _definition.id '_cell_subsystem.matrix_W_1_8' _alias.definition_id '_cell_subsystem_matrix_W_1_8' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_1_8 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11364,8 +11520,10 @@ save_cell_subsystem.matrix_w_1_9 _definition.id '_cell_subsystem.matrix_W_1_9' _alias.definition_id '_cell_subsystem_matrix_W_1_9' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_1_9 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11383,8 +11541,10 @@ save_cell_subsystem.matrix_w_2_1 _definition.id '_cell_subsystem.matrix_W_2_1' _alias.definition_id '_cell_subsystem_matrix_W_2_1' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_2_1 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11402,8 +11562,10 @@ save_cell_subsystem.matrix_w_2_10 _definition.id '_cell_subsystem.matrix_W_2_10' _alias.definition_id '_cell_subsystem_matrix_W_2_10' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_2_10 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11421,8 +11583,10 @@ save_cell_subsystem.matrix_w_2_11 _definition.id '_cell_subsystem.matrix_W_2_11' _alias.definition_id '_cell_subsystem_matrix_W_2_11' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_2_11 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11439,8 +11603,10 @@ save_ save_cell_subsystem.matrix_w_2_12 _definition.id '_cell_subsystem.matrix_W_2_12' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_2_12 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11458,8 +11624,10 @@ save_cell_subsystem.matrix_w_2_2 _definition.id '_cell_subsystem.matrix_W_2_2' _alias.definition_id '_cell_subsystem_matrix_W_2_2' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_2_2 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11477,8 +11645,10 @@ save_cell_subsystem.matrix_w_2_3 _definition.id '_cell_subsystem.matrix_W_2_3' _alias.definition_id '_cell_subsystem_matrix_W_2_3' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_2_3 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11496,8 +11666,10 @@ save_cell_subsystem.matrix_w_2_4 _definition.id '_cell_subsystem.matrix_W_2_4' _alias.definition_id '_cell_subsystem_matrix_W_2_4' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_2_4 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11515,8 +11687,10 @@ save_cell_subsystem.matrix_w_2_5 _definition.id '_cell_subsystem.matrix_W_2_5' _alias.definition_id '_cell_subsystem_matrix_W_2_5' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_2_5 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11534,8 +11708,10 @@ save_cell_subsystem.matrix_w_2_6 _definition.id '_cell_subsystem.matrix_W_2_6' _alias.definition_id '_cell_subsystem_matrix_W_2_6' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_2_6 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11553,8 +11729,10 @@ save_cell_subsystem.matrix_w_2_7 _definition.id '_cell_subsystem.matrix_W_2_7' _alias.definition_id '_cell_subsystem_matrix_W_2_7' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_2_7 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11572,8 +11750,10 @@ save_cell_subsystem.matrix_w_2_8 _definition.id '_cell_subsystem.matrix_W_2_8' _alias.definition_id '_cell_subsystem_matrix_W_2_8' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_2_8 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11591,8 +11771,10 @@ save_cell_subsystem.matrix_w_2_9 _definition.id '_cell_subsystem.matrix_W_2_9' _alias.definition_id '_cell_subsystem_matrix_W_2_9' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_2_9 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11610,8 +11792,10 @@ save_cell_subsystem.matrix_w_3_1 _definition.id '_cell_subsystem.matrix_W_3_1' _alias.definition_id '_cell_subsystem_matrix_W_3_1' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_3_1 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11629,8 +11813,10 @@ save_cell_subsystem.matrix_w_3_10 _definition.id '_cell_subsystem.matrix_W_3_10' _alias.definition_id '_cell_subsystem_matrix_W_3_10' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_3_10 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11648,8 +11834,10 @@ save_cell_subsystem.matrix_w_3_11 _definition.id '_cell_subsystem.matrix_W_3_11' _alias.definition_id '_cell_subsystem_matrix_W_3_11' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_3_11 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11666,8 +11854,10 @@ save_ save_cell_subsystem.matrix_w_3_12 _definition.id '_cell_subsystem.matrix_W_3_12' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_3_12 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11685,8 +11875,10 @@ save_cell_subsystem.matrix_w_3_2 _definition.id '_cell_subsystem.matrix_W_3_2' _alias.definition_id '_cell_subsystem_matrix_W_3_2' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_3_2 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11704,8 +11896,10 @@ save_cell_subsystem.matrix_w_3_3 _definition.id '_cell_subsystem.matrix_W_3_3' _alias.definition_id '_cell_subsystem_matrix_W_3_3' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_3_3 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11723,8 +11917,10 @@ save_cell_subsystem.matrix_w_3_4 _definition.id '_cell_subsystem.matrix_W_3_4' _alias.definition_id '_cell_subsystem_matrix_W_3_4' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_3_4 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11742,8 +11938,10 @@ save_cell_subsystem.matrix_w_3_5 _definition.id '_cell_subsystem.matrix_W_3_5' _alias.definition_id '_cell_subsystem_matrix_W_3_5' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_3_5 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11761,8 +11959,10 @@ save_cell_subsystem.matrix_w_3_6 _definition.id '_cell_subsystem.matrix_W_3_6' _alias.definition_id '_cell_subsystem_matrix_W_3_6' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_3_6 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11780,8 +11980,10 @@ save_cell_subsystem.matrix_w_3_7 _definition.id '_cell_subsystem.matrix_W_3_7' _alias.definition_id '_cell_subsystem_matrix_W_3_7' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_3_7 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11799,8 +12001,10 @@ save_cell_subsystem.matrix_w_3_8 _definition.id '_cell_subsystem.matrix_W_3_8' _alias.definition_id '_cell_subsystem_matrix_W_3_8' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_3_8 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11818,8 +12022,10 @@ save_cell_subsystem.matrix_w_3_9 _definition.id '_cell_subsystem.matrix_W_3_9' _alias.definition_id '_cell_subsystem_matrix_W_3_9' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_3_9 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11837,8 +12043,10 @@ save_cell_subsystem.matrix_w_4_1 _definition.id '_cell_subsystem.matrix_W_4_1' _alias.definition_id '_cell_subsystem_matrix_W_4_1' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_4_1 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11856,8 +12064,10 @@ save_cell_subsystem.matrix_w_4_10 _definition.id '_cell_subsystem.matrix_W_4_10' _alias.definition_id '_cell_subsystem_matrix_W_4_10' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_4_10 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11875,8 +12085,10 @@ save_cell_subsystem.matrix_w_4_11 _definition.id '_cell_subsystem.matrix_W_4_11' _alias.definition_id '_cell_subsystem_matrix_W_4_11' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_4_11 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11893,8 +12105,10 @@ save_ save_cell_subsystem.matrix_w_4_12 _definition.id '_cell_subsystem.matrix_W_4_12' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_4_12 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11912,8 +12126,10 @@ save_cell_subsystem.matrix_w_4_2 _definition.id '_cell_subsystem.matrix_W_4_2' _alias.definition_id '_cell_subsystem_matrix_W_4_2' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_4_2 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11931,8 +12147,10 @@ save_cell_subsystem.matrix_w_4_3 _definition.id '_cell_subsystem.matrix_W_4_3' _alias.definition_id '_cell_subsystem_matrix_W_4_3' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_4_3 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11950,8 +12168,10 @@ save_cell_subsystem.matrix_w_4_4 _definition.id '_cell_subsystem.matrix_W_4_4' _alias.definition_id '_cell_subsystem_matrix_W_4_4' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_4_4 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11969,8 +12189,10 @@ save_cell_subsystem.matrix_w_4_5 _definition.id '_cell_subsystem.matrix_W_4_5' _alias.definition_id '_cell_subsystem_matrix_W_4_5' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_4_5 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11988,8 +12210,10 @@ save_cell_subsystem.matrix_w_4_6 _definition.id '_cell_subsystem.matrix_W_4_6' _alias.definition_id '_cell_subsystem_matrix_W_4_6' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_4_6 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12007,8 +12231,10 @@ save_cell_subsystem.matrix_w_4_7 _definition.id '_cell_subsystem.matrix_W_4_7' _alias.definition_id '_cell_subsystem_matrix_W_4_7' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_4_7 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12026,8 +12252,10 @@ save_cell_subsystem.matrix_w_4_8 _definition.id '_cell_subsystem.matrix_W_4_8' _alias.definition_id '_cell_subsystem_matrix_W_4_8' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_4_8 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12045,8 +12273,10 @@ save_cell_subsystem.matrix_w_4_9 _definition.id '_cell_subsystem.matrix_W_4_9' _alias.definition_id '_cell_subsystem_matrix_W_4_9' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_4_9 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12064,8 +12294,10 @@ save_cell_subsystem.matrix_w_5_1 _definition.id '_cell_subsystem.matrix_W_5_1' _alias.definition_id '_cell_subsystem_matrix_W_5_1' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_5_1 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12083,8 +12315,10 @@ save_cell_subsystem.matrix_w_5_10 _definition.id '_cell_subsystem.matrix_W_5_10' _alias.definition_id '_cell_subsystem_matrix_W_5_10' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_5_10 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12102,8 +12336,10 @@ save_cell_subsystem.matrix_w_5_11 _definition.id '_cell_subsystem.matrix_W_5_11' _alias.definition_id '_cell_subsystem_matrix_W_5_11' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_5_11 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12120,8 +12356,10 @@ save_ save_cell_subsystem.matrix_w_5_12 _definition.id '_cell_subsystem.matrix_W_5_12' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_5_12 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12139,8 +12377,10 @@ save_cell_subsystem.matrix_w_5_2 _definition.id '_cell_subsystem.matrix_W_5_2' _alias.definition_id '_cell_subsystem_matrix_W_5_2' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_5_2 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12158,8 +12398,10 @@ save_cell_subsystem.matrix_w_5_3 _definition.id '_cell_subsystem.matrix_W_5_3' _alias.definition_id '_cell_subsystem_matrix_W_5_3' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_5_3 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12177,8 +12419,10 @@ save_cell_subsystem.matrix_w_5_4 _definition.id '_cell_subsystem.matrix_W_5_4' _alias.definition_id '_cell_subsystem_matrix_W_5_4' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_5_4 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12196,8 +12440,10 @@ save_cell_subsystem.matrix_w_5_5 _definition.id '_cell_subsystem.matrix_W_5_5' _alias.definition_id '_cell_subsystem_matrix_W_5_5' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_5_5 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12215,8 +12461,10 @@ save_cell_subsystem.matrix_w_5_6 _definition.id '_cell_subsystem.matrix_W_5_6' _alias.definition_id '_cell_subsystem_matrix_W_5_6' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_5_6 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12234,8 +12482,10 @@ save_cell_subsystem.matrix_w_5_7 _definition.id '_cell_subsystem.matrix_W_5_7' _alias.definition_id '_cell_subsystem_matrix_W_5_7' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_5_7 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12253,8 +12503,10 @@ save_cell_subsystem.matrix_w_5_8 _definition.id '_cell_subsystem.matrix_W_5_8' _alias.definition_id '_cell_subsystem_matrix_W_5_8' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_5_8 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12272,8 +12524,10 @@ save_cell_subsystem.matrix_w_5_9 _definition.id '_cell_subsystem.matrix_W_5_9' _alias.definition_id '_cell_subsystem_matrix_W_5_9' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_5_9 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12291,8 +12545,10 @@ save_cell_subsystem.matrix_w_6_1 _definition.id '_cell_subsystem.matrix_W_6_1' _alias.definition_id '_cell_subsystem_matrix_W_6_1' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_6_1 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12310,8 +12566,10 @@ save_cell_subsystem.matrix_w_6_10 _definition.id '_cell_subsystem.matrix_W_6_10' _alias.definition_id '_cell_subsystem_matrix_W_6_10' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_6_10 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12329,8 +12587,10 @@ save_cell_subsystem.matrix_w_6_11 _definition.id '_cell_subsystem.matrix_W_6_11' _alias.definition_id '_cell_subsystem_matrix_W_6_11' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_6_11 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12347,8 +12607,10 @@ save_ save_cell_subsystem.matrix_w_6_12 _definition.id '_cell_subsystem.matrix_W_6_12' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_6_12 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12366,8 +12628,10 @@ save_cell_subsystem.matrix_w_6_2 _definition.id '_cell_subsystem.matrix_W_6_2' _alias.definition_id '_cell_subsystem_matrix_W_6_2' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_6_2 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12385,8 +12649,10 @@ save_cell_subsystem.matrix_w_6_3 _definition.id '_cell_subsystem.matrix_W_6_3' _alias.definition_id '_cell_subsystem_matrix_W_6_3' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_6_3 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12404,8 +12670,10 @@ save_cell_subsystem.matrix_w_6_4 _definition.id '_cell_subsystem.matrix_W_6_4' _alias.definition_id '_cell_subsystem_matrix_W_6_4' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_6_4 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12423,8 +12691,10 @@ save_cell_subsystem.matrix_w_6_5 _definition.id '_cell_subsystem.matrix_W_6_5' _alias.definition_id '_cell_subsystem_matrix_W_6_5' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_6_5 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12442,8 +12712,10 @@ save_cell_subsystem.matrix_w_6_6 _definition.id '_cell_subsystem.matrix_W_6_6' _alias.definition_id '_cell_subsystem_matrix_W_6_6' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_6_6 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12461,8 +12733,10 @@ save_cell_subsystem.matrix_w_6_7 _definition.id '_cell_subsystem.matrix_W_6_7' _alias.definition_id '_cell_subsystem_matrix_W_6_7' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_6_7 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12480,8 +12754,10 @@ save_cell_subsystem.matrix_w_6_8 _definition.id '_cell_subsystem.matrix_W_6_8' _alias.definition_id '_cell_subsystem_matrix_W_6_8' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_6_8 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12499,8 +12775,10 @@ save_cell_subsystem.matrix_w_6_9 _definition.id '_cell_subsystem.matrix_W_6_9' _alias.definition_id '_cell_subsystem_matrix_W_6_9' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_6_9 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12518,8 +12796,10 @@ save_cell_subsystem.matrix_w_7_1 _definition.id '_cell_subsystem.matrix_W_7_1' _alias.definition_id '_cell_subsystem_matrix_W_7_1' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_7_1 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12537,8 +12817,10 @@ save_cell_subsystem.matrix_w_7_10 _definition.id '_cell_subsystem.matrix_W_7_10' _alias.definition_id '_cell_subsystem_matrix_W_7_10' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_7_10 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12556,8 +12838,10 @@ save_cell_subsystem.matrix_w_7_11 _definition.id '_cell_subsystem.matrix_W_7_11' _alias.definition_id '_cell_subsystem_matrix_W_7_11' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_7_11 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12574,8 +12858,10 @@ save_ save_cell_subsystem.matrix_w_7_12 _definition.id '_cell_subsystem.matrix_W_7_12' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_7_12 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12593,8 +12879,10 @@ save_cell_subsystem.matrix_w_7_2 _definition.id '_cell_subsystem.matrix_W_7_2' _alias.definition_id '_cell_subsystem_matrix_W_7_2' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_7_2 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12612,8 +12900,10 @@ save_cell_subsystem.matrix_w_7_3 _definition.id '_cell_subsystem.matrix_W_7_3' _alias.definition_id '_cell_subsystem_matrix_W_7_3' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_7_3 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12631,8 +12921,10 @@ save_cell_subsystem.matrix_w_7_4 _definition.id '_cell_subsystem.matrix_W_7_4' _alias.definition_id '_cell_subsystem_matrix_W_7_4' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_7_4 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12650,8 +12942,10 @@ save_cell_subsystem.matrix_w_7_5 _definition.id '_cell_subsystem.matrix_W_7_5' _alias.definition_id '_cell_subsystem_matrix_W_7_5' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_7_5 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12669,8 +12963,10 @@ save_cell_subsystem.matrix_w_7_6 _definition.id '_cell_subsystem.matrix_W_7_6' _alias.definition_id '_cell_subsystem_matrix_W_7_6' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_7_6 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12688,8 +12984,10 @@ save_cell_subsystem.matrix_w_7_7 _definition.id '_cell_subsystem.matrix_W_7_7' _alias.definition_id '_cell_subsystem_matrix_W_7_7' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_7_7 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12707,8 +13005,10 @@ save_cell_subsystem.matrix_w_7_8 _definition.id '_cell_subsystem.matrix_W_7_8' _alias.definition_id '_cell_subsystem_matrix_W_7_8' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_7_8 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12726,8 +13026,10 @@ save_cell_subsystem.matrix_w_7_9 _definition.id '_cell_subsystem.matrix_W_7_9' _alias.definition_id '_cell_subsystem_matrix_W_7_9' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_7_9 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12745,8 +13047,10 @@ save_cell_subsystem.matrix_w_8_1 _definition.id '_cell_subsystem.matrix_W_8_1' _alias.definition_id '_cell_subsystem_matrix_W_8_1' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_8_1 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12764,8 +13068,10 @@ save_cell_subsystem.matrix_w_8_10 _definition.id '_cell_subsystem.matrix_W_8_10' _alias.definition_id '_cell_subsystem_matrix_W_8_10' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_8_10 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12783,8 +13089,10 @@ save_cell_subsystem.matrix_w_8_11 _definition.id '_cell_subsystem.matrix_W_8_11' _alias.definition_id '_cell_subsystem_matrix_W_8_11' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_8_11 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12801,8 +13109,10 @@ save_ save_cell_subsystem.matrix_w_8_12 _definition.id '_cell_subsystem.matrix_W_8_12' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_8_12 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12820,8 +13130,10 @@ save_cell_subsystem.matrix_w_8_2 _definition.id '_cell_subsystem.matrix_W_8_2' _alias.definition_id '_cell_subsystem_matrix_W_8_2' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_8_2 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12839,8 +13151,10 @@ save_cell_subsystem.matrix_w_8_3 _definition.id '_cell_subsystem.matrix_W_8_3' _alias.definition_id '_cell_subsystem_matrix_W_8_3' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_8_3 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12858,8 +13172,10 @@ save_cell_subsystem.matrix_w_8_4 _definition.id '_cell_subsystem.matrix_W_8_4' _alias.definition_id '_cell_subsystem_matrix_W_8_4' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_8_4 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12877,8 +13193,10 @@ save_cell_subsystem.matrix_w_8_5 _definition.id '_cell_subsystem.matrix_W_8_5' _alias.definition_id '_cell_subsystem_matrix_W_8_5' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_8_5 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12896,8 +13214,10 @@ save_cell_subsystem.matrix_w_8_6 _definition.id '_cell_subsystem.matrix_W_8_6' _alias.definition_id '_cell_subsystem_matrix_W_8_6' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_8_6 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12915,8 +13235,10 @@ save_cell_subsystem.matrix_w_8_7 _definition.id '_cell_subsystem.matrix_W_8_7' _alias.definition_id '_cell_subsystem_matrix_W_8_7' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_8_7 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12934,8 +13256,10 @@ save_cell_subsystem.matrix_w_8_8 _definition.id '_cell_subsystem.matrix_W_8_8' _alias.definition_id '_cell_subsystem_matrix_W_8_8' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_8_8 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12953,8 +13277,10 @@ save_cell_subsystem.matrix_w_8_9 _definition.id '_cell_subsystem.matrix_W_8_9' _alias.definition_id '_cell_subsystem_matrix_W_8_9' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_8_9 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12972,8 +13298,10 @@ save_cell_subsystem.matrix_w_9_1 _definition.id '_cell_subsystem.matrix_W_9_1' _alias.definition_id '_cell_subsystem_matrix_W_9_1' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_9_1 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12991,8 +13319,10 @@ save_cell_subsystem.matrix_w_9_10 _definition.id '_cell_subsystem.matrix_W_9_10' _alias.definition_id '_cell_subsystem_matrix_W_9_10' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_9_10 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -13010,8 +13340,10 @@ save_cell_subsystem.matrix_w_9_11 _definition.id '_cell_subsystem.matrix_W_9_11' _alias.definition_id '_cell_subsystem_matrix_W_9_11' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_9_11 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -13028,8 +13360,10 @@ save_ save_cell_subsystem.matrix_w_9_12 _definition.id '_cell_subsystem.matrix_W_9_12' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_9_12 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -13047,8 +13381,10 @@ save_cell_subsystem.matrix_w_9_2 _definition.id '_cell_subsystem.matrix_W_9_2' _alias.definition_id '_cell_subsystem_matrix_W_9_2' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_9_2 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -13066,8 +13402,10 @@ save_cell_subsystem.matrix_w_9_3 _definition.id '_cell_subsystem.matrix_W_9_3' _alias.definition_id '_cell_subsystem_matrix_W_9_3' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_9_3 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -13085,8 +13423,10 @@ save_cell_subsystem.matrix_w_9_4 _definition.id '_cell_subsystem.matrix_W_9_4' _alias.definition_id '_cell_subsystem_matrix_W_9_4' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_9_4 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -13104,8 +13444,10 @@ save_cell_subsystem.matrix_w_9_5 _definition.id '_cell_subsystem.matrix_W_9_5' _alias.definition_id '_cell_subsystem_matrix_W_9_5' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_9_5 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -13123,8 +13465,10 @@ save_cell_subsystem.matrix_w_9_6 _definition.id '_cell_subsystem.matrix_W_9_6' _alias.definition_id '_cell_subsystem_matrix_W_9_6' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_9_6 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -13142,8 +13486,10 @@ save_cell_subsystem.matrix_w_9_7 _definition.id '_cell_subsystem.matrix_W_9_7' _alias.definition_id '_cell_subsystem_matrix_W_9_7' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_9_7 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -13161,8 +13507,10 @@ save_cell_subsystem.matrix_w_9_8 _definition.id '_cell_subsystem.matrix_W_9_8' _alias.definition_id '_cell_subsystem_matrix_W_9_8' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_9_8 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -13180,8 +13528,10 @@ save_cell_subsystem.matrix_w_9_9 _definition.id '_cell_subsystem.matrix_W_9_9' _alias.definition_id '_cell_subsystem_matrix_W_9_9' + _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_9_9 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -13279,7 +13629,7 @@ save_cell_wave_vector.x _definition.id '_cell_wave_vector.x' _alias.definition_id '_cell_wave_vector_x' - _definition.update 2024-08-01 + _definition.update 2025-10-20 _description.text ; Component of a wave vector along the reciprocal axis a^*^ of the @@ -13287,6 +13637,7 @@ save_cell_wave_vector.x ; _name.category_id cell_wave_vector _name.object_id x + _type.source Derived _units.code none _import.get @@ -13322,7 +13673,7 @@ save_ save_cell_wave_vector.xyz _definition.id '_cell_wave_vector.xyz' - _definition.update 2024-04-08 + _definition.update 2025-10-20 _description.text ; Independent modulation wave vector(s) with which the whole @@ -13346,7 +13697,7 @@ save_cell_wave_vector.xyz _name.category_id cell_wave_vector _name.object_id xyz _type.purpose Measurand - _type.source Assigned + _type.source Derived _type.container Matrix _type.dimension '[3]' _type.contents Real @@ -13385,7 +13736,7 @@ save_cell_wave_vector.y _definition.id '_cell_wave_vector.y' _alias.definition_id '_cell_wave_vector_y' - _definition.update 2024-08-01 + _definition.update 2025-10-20 _description.text ; Component of a wave vector along the reciprocal axis b^*^ of the @@ -13393,6 +13744,7 @@ save_cell_wave_vector.y ; _name.category_id cell_wave_vector _name.object_id y + _type.source Derived _units.code none _import.get @@ -13429,7 +13781,7 @@ save_cell_wave_vector.z _definition.id '_cell_wave_vector.z' _alias.definition_id '_cell_wave_vector_z' - _definition.update 2024-08-01 + _definition.update 2025-10-20 _description.text ; Component of a wave vector along the reciprocal axis c^*^ of the @@ -13437,6 +13789,7 @@ save_cell_wave_vector.z ; _name.category_id cell_wave_vector _name.object_id z + _type.source Derived _units.code none _import.get @@ -13710,8 +14063,10 @@ save_diffrn_refln.index_m_1 _definition.id '_diffrn_refln.index_m_1' _alias.definition_id '_diffrn_refln_index_m_1' + _definition.update 2025-10-20 _name.category_id diffrn_refln _name.object_id index_m_1 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -13729,8 +14084,10 @@ save_diffrn_refln.index_m_2 _definition.id '_diffrn_refln.index_m_2' _alias.definition_id '_diffrn_refln_index_m_2' + _definition.update 2025-10-20 _name.category_id diffrn_refln _name.object_id index_m_2 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -13748,8 +14105,10 @@ save_diffrn_refln.index_m_3 _definition.id '_diffrn_refln.index_m_3' _alias.definition_id '_diffrn_refln_index_m_3' + _definition.update 2025-10-20 _name.category_id diffrn_refln _name.object_id index_m_3 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -13767,8 +14126,10 @@ save_diffrn_refln.index_m_4 _definition.id '_diffrn_refln.index_m_4' _alias.definition_id '_diffrn_refln_index_m_4' + _definition.update 2025-10-20 _name.category_id diffrn_refln _name.object_id index_m_4 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -13786,8 +14147,10 @@ save_diffrn_refln.index_m_5 _definition.id '_diffrn_refln.index_m_5' _alias.definition_id '_diffrn_refln_index_m_5' + _definition.update 2025-10-20 _name.category_id diffrn_refln _name.object_id index_m_5 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -13805,8 +14168,10 @@ save_diffrn_refln.index_m_6 _definition.id '_diffrn_refln.index_m_6' _alias.definition_id '_diffrn_refln_index_m_6' + _definition.update 2025-10-20 _name.category_id diffrn_refln _name.object_id index_m_6 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -13824,8 +14189,10 @@ save_diffrn_refln.index_m_7 _definition.id '_diffrn_refln.index_m_7' _alias.definition_id '_diffrn_refln_index_m_7' + _definition.update 2025-10-20 _name.category_id diffrn_refln _name.object_id index_m_7 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -13843,8 +14210,10 @@ save_diffrn_refln.index_m_8 _definition.id '_diffrn_refln.index_m_8' _alias.definition_id '_diffrn_refln_index_m_8' + _definition.update 2025-10-20 _name.category_id diffrn_refln _name.object_id index_m_8 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -13861,8 +14230,10 @@ save_ save_diffrn_refln.index_m_9 _definition.id '_diffrn_refln.index_m_9' + _definition.update 2025-10-20 _name.category_id diffrn_refln _name.object_id index_m_9 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -13879,7 +14250,7 @@ save_ save_diffrn_refln.index_m_list _definition.id '_diffrn_refln.index_m_list' - _definition.update 2024-08-06 + _definition.update 2025-10-20 _description.text ; Additional Miller indices needed to write the reciprocal vector @@ -13902,7 +14273,7 @@ save_diffrn_refln.index_m_list _name.category_id diffrn_refln _name.object_id index_m_list _type.purpose Number - _type.source Assigned + _type.source Derived _type.container Matrix _type.contents Integer @@ -13953,8 +14324,10 @@ save_diffrn_reflns.limit_index_m_1_max _definition.id '_diffrn_reflns.limit_index_m_1_max' _alias.definition_id '_diffrn_reflns_limit_index_m_1_max' + _definition.update 2025-10-20 _name.category_id diffrn_reflns _name.object_id limit_index_m_1_max + _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_max}] @@ -13973,8 +14346,10 @@ save_diffrn_reflns.limit_index_m_1_min _definition.id '_diffrn_reflns.limit_index_m_1_min' _alias.definition_id '_diffrn_reflns_limit_index_m_1_min' + _definition.update 2025-10-20 _name.category_id diffrn_reflns _name.object_id limit_index_m_1_min + _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_min}] @@ -13993,8 +14368,10 @@ save_diffrn_reflns.limit_index_m_2_max _definition.id '_diffrn_reflns.limit_index_m_2_max' _alias.definition_id '_diffrn_reflns_limit_index_m_2_max' + _definition.update 2025-10-20 _name.category_id diffrn_reflns _name.object_id limit_index_m_2_max + _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_max}] @@ -14013,8 +14390,10 @@ save_diffrn_reflns.limit_index_m_2_min _definition.id '_diffrn_reflns.limit_index_m_2_min' _alias.definition_id '_diffrn_reflns_limit_index_m_2_min' + _definition.update 2025-10-20 _name.category_id diffrn_reflns _name.object_id limit_index_m_2_min + _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_min}] @@ -14033,8 +14412,10 @@ save_diffrn_reflns.limit_index_m_3_max _definition.id '_diffrn_reflns.limit_index_m_3_max' _alias.definition_id '_diffrn_reflns_limit_index_m_3_max' + _definition.update 2025-10-20 _name.category_id diffrn_reflns _name.object_id limit_index_m_3_max + _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_max}] @@ -14053,8 +14434,10 @@ save_diffrn_reflns.limit_index_m_3_min _definition.id '_diffrn_reflns.limit_index_m_3_min' _alias.definition_id '_diffrn_reflns_limit_index_m_3_min' + _definition.update 2025-10-20 _name.category_id diffrn_reflns _name.object_id limit_index_m_3_min + _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_min}] @@ -14073,8 +14456,10 @@ save_diffrn_reflns.limit_index_m_4_max _definition.id '_diffrn_reflns.limit_index_m_4_max' _alias.definition_id '_diffrn_reflns_limit_index_m_4_max' + _definition.update 2025-10-20 _name.category_id diffrn_reflns _name.object_id limit_index_m_4_max + _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_max}] @@ -14093,8 +14478,10 @@ save_diffrn_reflns.limit_index_m_4_min _definition.id '_diffrn_reflns.limit_index_m_4_min' _alias.definition_id '_diffrn_reflns_limit_index_m_4_min' + _definition.update 2025-10-20 _name.category_id diffrn_reflns _name.object_id limit_index_m_4_min + _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_min}] @@ -14113,8 +14500,10 @@ save_diffrn_reflns.limit_index_m_5_max _definition.id '_diffrn_reflns.limit_index_m_5_max' _alias.definition_id '_diffrn_reflns_limit_index_m_5_max' + _definition.update 2025-10-20 _name.category_id diffrn_reflns _name.object_id limit_index_m_5_max + _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_max}] @@ -14133,8 +14522,10 @@ save_diffrn_reflns.limit_index_m_5_min _definition.id '_diffrn_reflns.limit_index_m_5_min' _alias.definition_id '_diffrn_reflns_limit_index_m_5_min' + _definition.update 2025-10-20 _name.category_id diffrn_reflns _name.object_id limit_index_m_5_min + _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_min}] @@ -14153,8 +14544,10 @@ save_diffrn_reflns.limit_index_m_6_max _definition.id '_diffrn_reflns.limit_index_m_6_max' _alias.definition_id '_diffrn_reflns_limit_index_m_6_max' + _definition.update 2025-10-20 _name.category_id diffrn_reflns _name.object_id limit_index_m_6_max + _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_max}] @@ -14173,8 +14566,10 @@ save_diffrn_reflns.limit_index_m_6_min _definition.id '_diffrn_reflns.limit_index_m_6_min' _alias.definition_id '_diffrn_reflns_limit_index_m_6_min' + _definition.update 2025-10-20 _name.category_id diffrn_reflns _name.object_id limit_index_m_6_min + _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_min}] @@ -14193,8 +14588,10 @@ save_diffrn_reflns.limit_index_m_7_max _definition.id '_diffrn_reflns.limit_index_m_7_max' _alias.definition_id '_diffrn_reflns_limit_index_m_7_max' + _definition.update 2025-10-20 _name.category_id diffrn_reflns _name.object_id limit_index_m_7_max + _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_max}] @@ -14213,8 +14610,10 @@ save_diffrn_reflns.limit_index_m_7_min _definition.id '_diffrn_reflns.limit_index_m_7_min' _alias.definition_id '_diffrn_reflns_limit_index_m_7_min' + _definition.update 2025-10-20 _name.category_id diffrn_reflns _name.object_id limit_index_m_7_min + _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_min}] @@ -14233,8 +14632,10 @@ save_diffrn_reflns.limit_index_m_8_max _definition.id '_diffrn_reflns.limit_index_m_8_max' _alias.definition_id '_diffrn_reflns_limit_index_m_8_max' + _definition.update 2025-10-20 _name.category_id diffrn_reflns _name.object_id limit_index_m_8_max + _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_max}] @@ -14253,8 +14654,10 @@ save_diffrn_reflns.limit_index_m_8_min _definition.id '_diffrn_reflns.limit_index_m_8_min' _alias.definition_id '_diffrn_reflns_limit_index_m_8_min' + _definition.update 2025-10-20 _name.category_id diffrn_reflns _name.object_id limit_index_m_8_min + _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_min}] @@ -14272,8 +14675,10 @@ save_ save_diffrn_reflns.limit_index_m_9_max _definition.id '_diffrn_reflns.limit_index_m_9_max' + _definition.update 2025-10-20 _name.category_id diffrn_reflns _name.object_id limit_index_m_9_max + _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_max}] @@ -14291,8 +14696,10 @@ save_ save_diffrn_reflns.limit_index_m_9_min _definition.id '_diffrn_reflns.limit_index_m_9_min' + _definition.update 2025-10-20 _name.category_id diffrn_reflns _name.object_id limit_index_m_9_min + _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_min}] @@ -14310,7 +14717,7 @@ save_ save_diffrn_reflns.limit_index_m_max_list _definition.id '_diffrn_reflns.limit_index_m_max_list' - _definition.update 2024-08-06 + _definition.update 2025-10-20 _description.text ; Maximum values of the additional Miller indices @@ -14322,7 +14729,7 @@ save_diffrn_reflns.limit_index_m_max_list _name.category_id diffrn_reflns _name.object_id limit_index_m_max_list _type.purpose Number - _type.source Assigned + _type.source Derived _type.container Matrix _type.contents Integer @@ -14357,7 +14764,7 @@ save_ save_diffrn_reflns.limit_index_m_min_list _definition.id '_diffrn_reflns.limit_index_m_min_list' - _definition.update 2024-08-06 + _definition.update 2025-10-20 _description.text ; Minimum values of the additional Miller indices @@ -14369,7 +14776,7 @@ save_diffrn_reflns.limit_index_m_min_list _name.category_id diffrn_reflns _name.object_id limit_index_m_min_list _type.purpose Number - _type.source Assigned + _type.source Derived _type.container Matrix _type.contents Integer @@ -14453,8 +14860,10 @@ save_diffrn_standard_refln.index_m_1 _definition.id '_diffrn_standard_refln.index_m_1' _alias.definition_id '_diffrn_standard_refln_index_m_1' + _definition.update 2025-10-20 _name.category_id diffrn_standard_refln _name.object_id index_m_1 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -14472,8 +14881,10 @@ save_diffrn_standard_refln.index_m_2 _definition.id '_diffrn_standard_refln.index_m_2' _alias.definition_id '_diffrn_standard_refln_index_m_2' + _definition.update 2025-10-20 _name.category_id diffrn_standard_refln _name.object_id index_m_2 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -14491,8 +14902,10 @@ save_diffrn_standard_refln.index_m_3 _definition.id '_diffrn_standard_refln.index_m_3' _alias.definition_id '_diffrn_standard_refln_index_m_3' + _definition.update 2025-10-20 _name.category_id diffrn_standard_refln _name.object_id index_m_3 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -14510,8 +14923,10 @@ save_diffrn_standard_refln.index_m_4 _definition.id '_diffrn_standard_refln.index_m_4' _alias.definition_id '_diffrn_standard_refln_index_m_4' + _definition.update 2025-10-20 _name.category_id diffrn_standard_refln _name.object_id index_m_4 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -14529,8 +14944,10 @@ save_diffrn_standard_refln.index_m_5 _definition.id '_diffrn_standard_refln.index_m_5' _alias.definition_id '_diffrn_standard_refln_index_m_5' + _definition.update 2025-10-20 _name.category_id diffrn_standard_refln _name.object_id index_m_5 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -14548,8 +14965,10 @@ save_diffrn_standard_refln.index_m_6 _definition.id '_diffrn_standard_refln.index_m_6' _alias.definition_id '_diffrn_standard_refln_index_m_6' + _definition.update 2025-10-20 _name.category_id diffrn_standard_refln _name.object_id index_m_6 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -14567,8 +14986,10 @@ save_diffrn_standard_refln.index_m_7 _definition.id '_diffrn_standard_refln.index_m_7' _alias.definition_id '_diffrn_standard_refln_index_m_7' + _definition.update 2025-10-20 _name.category_id diffrn_standard_refln _name.object_id index_m_7 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -14586,8 +15007,10 @@ save_diffrn_standard_refln.index_m_8 _definition.id '_diffrn_standard_refln.index_m_8' _alias.definition_id '_diffrn_standard_refln_index_m_8' + _definition.update 2025-10-20 _name.category_id diffrn_standard_refln _name.object_id index_m_8 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -14604,8 +15027,10 @@ save_ save_diffrn_standard_refln.index_m_9 _definition.id '_diffrn_standard_refln.index_m_9' + _definition.update 2025-10-20 _name.category_id diffrn_standard_refln _name.object_id index_m_9 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -14622,7 +15047,7 @@ save_ save_diffrn_standard_refln.index_m_list _definition.id '_diffrn_standard_refln.index_m_list' - _definition.update 2024-08-06 + _definition.update 2025-10-20 _description.text ; Additional Miller indices needed to write the reciprocal vectors @@ -14637,7 +15062,7 @@ save_diffrn_standard_refln.index_m_list _name.category_id diffrn_standard_refln _name.object_id index_m_list _type.purpose Number - _type.source Assigned + _type.source Derived _type.container Matrix _type.contents Integer @@ -14745,8 +15170,10 @@ save_exptl_crystal_face.index_m_1 _definition.id '_exptl_crystal_face.index_m_1' _alias.definition_id '_exptl_crystal_face_index_m_1' + _definition.update 2025-10-20 _name.category_id exptl_crystal_face _name.object_id index_m_1 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -14764,8 +15191,10 @@ save_exptl_crystal_face.index_m_2 _definition.id '_exptl_crystal_face.index_m_2' _alias.definition_id '_exptl_crystal_face_index_m_2' + _definition.update 2025-10-20 _name.category_id exptl_crystal_face _name.object_id index_m_2 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -14783,8 +15212,10 @@ save_exptl_crystal_face.index_m_3 _definition.id '_exptl_crystal_face.index_m_3' _alias.definition_id '_exptl_crystal_face_index_m_3' + _definition.update 2025-10-20 _name.category_id exptl_crystal_face _name.object_id index_m_3 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -14802,8 +15233,10 @@ save_exptl_crystal_face.index_m_4 _definition.id '_exptl_crystal_face.index_m_4' _alias.definition_id '_exptl_crystal_face_index_m_4' + _definition.update 2025-10-20 _name.category_id exptl_crystal_face _name.object_id index_m_4 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -14821,8 +15254,10 @@ save_exptl_crystal_face.index_m_5 _definition.id '_exptl_crystal_face.index_m_5' _alias.definition_id '_exptl_crystal_face_index_m_5' + _definition.update 2025-10-20 _name.category_id exptl_crystal_face _name.object_id index_m_5 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -14840,8 +15275,10 @@ save_exptl_crystal_face.index_m_6 _definition.id '_exptl_crystal_face.index_m_6' _alias.definition_id '_exptl_crystal_face_index_m_6' + _definition.update 2025-10-20 _name.category_id exptl_crystal_face _name.object_id index_m_6 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -14859,8 +15296,10 @@ save_exptl_crystal_face.index_m_7 _definition.id '_exptl_crystal_face.index_m_7' _alias.definition_id '_exptl_crystal_face_index_m_7' + _definition.update 2025-10-20 _name.category_id exptl_crystal_face _name.object_id index_m_7 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -14878,8 +15317,10 @@ save_exptl_crystal_face.index_m_8 _definition.id '_exptl_crystal_face.index_m_8' _alias.definition_id '_exptl_crystal_face_index_m_8' + _definition.update 2025-10-20 _name.category_id exptl_crystal_face _name.object_id index_m_8 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -14896,8 +15337,10 @@ save_ save_exptl_crystal_face.index_m_9 _definition.id '_exptl_crystal_face.index_m_9' + _definition.update 2025-10-20 _name.category_id exptl_crystal_face _name.object_id index_m_9 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -14914,7 +15357,7 @@ save_ save_exptl_crystal_face.index_m_list _definition.id '_exptl_crystal_face.index_m_list' - _definition.update 2024-08-06 + _definition.update 2025-10-20 _description.text ; Additional Miller indices of the crystal face associated with the @@ -14927,7 +15370,7 @@ save_exptl_crystal_face.index_m_list _name.category_id exptl_crystal_face _name.object_id index_m_list _type.purpose Number - _type.source Assigned + _type.source Derived _type.container Matrix _type.contents Integer @@ -15052,7 +15495,7 @@ save_ save_geom_angle.distances_av_su _definition.id '_geom_angle.distances_av_su' - _definition.update 2024-08-06 + _definition.update 2025-10-20 _description.text ; Standard uncertainty of _geom_angle.distances_av. @@ -15061,7 +15504,7 @@ save_geom_angle.distances_av_su _name.object_id distances_av_su _name.linked_item_id '_geom_angle.distances_av' _type.purpose SU - _type.source Derived + _type.source Related _type.container Matrix _type.dimension '[2]' _type.contents Real @@ -15091,7 +15534,7 @@ save_ save_geom_angle.distances_max_su _definition.id '_geom_angle.distances_max_su' - _definition.update 2024-08-06 + _definition.update 2025-10-20 _description.text ; Standard uncertainty of _geom_angle.distances_max. @@ -15100,7 +15543,7 @@ save_geom_angle.distances_max_su _name.object_id distances_max_su _name.linked_item_id '_geom_angle.distances_max' _type.purpose SU - _type.source Derived + _type.source Related _type.container Matrix _type.dimension '[2]' _type.contents Real @@ -15130,7 +15573,7 @@ save_ save_geom_angle.distances_min_su _definition.id '_geom_angle.distances_min_su' - _definition.update 2024-08-06 + _definition.update 2025-10-20 _description.text ; Standard uncertainty of _geom_angle.distances_min. @@ -15139,7 +15582,7 @@ save_geom_angle.distances_min_su _name.object_id distances_min_su _name.linked_item_id '_geom_angle.distances_min' _type.purpose SU - _type.source Derived + _type.source Related _type.container Matrix _type.dimension '[2]' _type.contents Real @@ -16402,7 +16845,7 @@ save_ save_geom_torsion.distances_av_su _definition.id '_geom_torsion.distances_av_su' - _definition.update 2024-08-06 + _definition.update 2025-10-20 _description.text ; Standard uncertainty of _geom_torsion.distances_av. @@ -16411,7 +16854,7 @@ save_geom_torsion.distances_av_su _name.object_id distances_av_su _name.linked_item_id '_geom_torsion.distances_av' _type.purpose SU - _type.source Derived + _type.source Related _type.container Matrix _type.dimension '[3]' _type.contents Real @@ -16441,7 +16884,7 @@ save_ save_geom_torsion.distances_max_su _definition.id '_geom_torsion.distances_max_su' - _definition.update 2024-08-06 + _definition.update 2025-10-20 _description.text ; Standard uncertainty of _geom_torsion.distances_max. @@ -16450,7 +16893,7 @@ save_geom_torsion.distances_max_su _name.object_id distances_max_su _name.linked_item_id '_geom_torsion.distances_max' _type.purpose SU - _type.source Derived + _type.source Related _type.container Matrix _type.dimension '[3]' _type.contents Real @@ -16480,7 +16923,7 @@ save_ save_geom_torsion.distances_min_su _definition.id '_geom_torsion.distances_min_su' - _definition.update 2024-08-06 + _definition.update 2025-10-20 _description.text ; Standard uncertainty of _geom_torsion.distances_min. @@ -16489,7 +16932,7 @@ save_geom_torsion.distances_min_su _name.object_id distances_min_su _name.linked_item_id '_geom_torsion.distances_min' _type.purpose SU - _type.source Derived + _type.source Related _type.container Matrix _type.dimension '[3]' _type.contents Real @@ -16696,8 +17139,10 @@ save_refln.index_m_1 _definition.id '_refln.index_m_1' _alias.definition_id '_refln_index_m_1' + _definition.update 2025-10-20 _name.category_id refln _name.object_id index_m_1 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -16715,8 +17160,10 @@ save_refln.index_m_2 _definition.id '_refln.index_m_2' _alias.definition_id '_refln_index_m_2' + _definition.update 2025-10-20 _name.category_id refln _name.object_id index_m_2 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -16734,8 +17181,10 @@ save_refln.index_m_3 _definition.id '_refln.index_m_3' _alias.definition_id '_refln_index_m_3' + _definition.update 2025-10-20 _name.category_id refln _name.object_id index_m_3 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -16753,8 +17202,10 @@ save_refln.index_m_4 _definition.id '_refln.index_m_4' _alias.definition_id '_refln_index_m_4' + _definition.update 2025-10-20 _name.category_id refln _name.object_id index_m_4 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -16772,8 +17223,10 @@ save_refln.index_m_5 _definition.id '_refln.index_m_5' _alias.definition_id '_refln_index_m_5' + _definition.update 2025-10-20 _name.category_id refln _name.object_id index_m_5 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -16791,8 +17244,10 @@ save_refln.index_m_6 _definition.id '_refln.index_m_6' _alias.definition_id '_refln_index_m_6' + _definition.update 2025-10-20 _name.category_id refln _name.object_id index_m_6 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -16810,8 +17265,10 @@ save_refln.index_m_7 _definition.id '_refln.index_m_7' _alias.definition_id '_refln_index_m_7' + _definition.update 2025-10-20 _name.category_id refln _name.object_id index_m_7 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -16829,8 +17286,10 @@ save_refln.index_m_8 _definition.id '_refln.index_m_8' _alias.definition_id '_refln_index_m_8' + _definition.update 2025-10-20 _name.category_id refln _name.object_id index_m_8 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -16847,8 +17306,10 @@ save_ save_refln.index_m_9 _definition.id '_refln.index_m_9' + _definition.update 2025-10-20 _name.category_id refln _name.object_id index_m_9 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -16865,7 +17326,7 @@ save_ save_refln.index_m_list _definition.id '_refln.index_m_list' - _definition.update 2024-08-06 + _definition.update 2025-10-20 _description.text ; Additional Miller indices of a particular reflection in the basis @@ -16877,7 +17338,7 @@ save_refln.index_m_list _name.category_id refln _name.object_id index_m_list _type.purpose Number - _type.source Assigned + _type.source Derived _type.container Matrix _type.contents Integer @@ -16934,8 +17395,10 @@ save_reflns.limit_index_m_1_max _definition.id '_reflns.limit_index_m_1_max' _alias.definition_id '_reflns_limit_index_m_1_max' + _definition.update 2025-10-20 _name.category_id reflns _name.object_id limit_index_m_1_max + _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_max}] @@ -16954,8 +17417,10 @@ save_reflns.limit_index_m_1_min _definition.id '_reflns.limit_index_m_1_min' _alias.definition_id '_reflns_limit_index_m_1_min' + _definition.update 2025-10-20 _name.category_id reflns _name.object_id limit_index_m_1_min + _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_min}] @@ -16974,8 +17439,10 @@ save_reflns.limit_index_m_2_max _definition.id '_reflns.limit_index_m_2_max' _alias.definition_id '_reflns_limit_index_m_2_max' + _definition.update 2025-10-20 _name.category_id reflns _name.object_id limit_index_m_2_max + _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_max}] @@ -16994,8 +17461,10 @@ save_reflns.limit_index_m_2_min _definition.id '_reflns.limit_index_m_2_min' _alias.definition_id '_reflns_limit_index_m_2_min' + _definition.update 2025-10-20 _name.category_id reflns _name.object_id limit_index_m_2_min + _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_min}] @@ -17014,8 +17483,10 @@ save_reflns.limit_index_m_3_max _definition.id '_reflns.limit_index_m_3_max' _alias.definition_id '_reflns_limit_index_m_3_max' + _definition.update 2025-10-20 _name.category_id reflns _name.object_id limit_index_m_3_max + _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_max}] @@ -17034,8 +17505,10 @@ save_reflns.limit_index_m_3_min _definition.id '_reflns.limit_index_m_3_min' _alias.definition_id '_reflns_limit_index_m_3_min' + _definition.update 2025-10-20 _name.category_id reflns _name.object_id limit_index_m_3_min + _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_min}] @@ -17054,8 +17527,10 @@ save_reflns.limit_index_m_4_max _definition.id '_reflns.limit_index_m_4_max' _alias.definition_id '_reflns_limit_index_m_4_max' + _definition.update 2025-10-20 _name.category_id reflns _name.object_id limit_index_m_4_max + _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_max}] @@ -17074,8 +17549,10 @@ save_reflns.limit_index_m_4_min _definition.id '_reflns.limit_index_m_4_min' _alias.definition_id '_reflns_limit_index_m_4_min' + _definition.update 2025-10-20 _name.category_id reflns _name.object_id limit_index_m_4_min + _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_min}] @@ -17094,8 +17571,10 @@ save_reflns.limit_index_m_5_max _definition.id '_reflns.limit_index_m_5_max' _alias.definition_id '_reflns_limit_index_m_5_max' + _definition.update 2025-10-20 _name.category_id reflns _name.object_id limit_index_m_5_max + _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_max}] @@ -17114,8 +17593,10 @@ save_reflns.limit_index_m_5_min _definition.id '_reflns.limit_index_m_5_min' _alias.definition_id '_reflns_limit_index_m_5_min' + _definition.update 2025-10-20 _name.category_id reflns _name.object_id limit_index_m_5_min + _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_min}] @@ -17134,8 +17615,10 @@ save_reflns.limit_index_m_6_max _definition.id '_reflns.limit_index_m_6_max' _alias.definition_id '_reflns_limit_index_m_6_max' + _definition.update 2025-10-20 _name.category_id reflns _name.object_id limit_index_m_6_max + _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_max}] @@ -17154,8 +17637,10 @@ save_reflns.limit_index_m_6_min _definition.id '_reflns.limit_index_m_6_min' _alias.definition_id '_reflns_limit_index_m_6_min' + _definition.update 2025-10-20 _name.category_id reflns _name.object_id limit_index_m_6_min + _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_min}] @@ -17174,8 +17659,10 @@ save_reflns.limit_index_m_7_max _definition.id '_reflns.limit_index_m_7_max' _alias.definition_id '_reflns_limit_index_m_7_max' + _definition.update 2025-10-20 _name.category_id reflns _name.object_id limit_index_m_7_max + _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_max}] @@ -17194,8 +17681,10 @@ save_reflns.limit_index_m_7_min _definition.id '_reflns.limit_index_m_7_min' _alias.definition_id '_reflns_limit_index_m_7_min' + _definition.update 2025-10-20 _name.category_id reflns _name.object_id limit_index_m_7_min + _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_min}] @@ -17214,8 +17703,10 @@ save_reflns.limit_index_m_8_max _definition.id '_reflns.limit_index_m_8_max' _alias.definition_id '_reflns_limit_index_m_8_max' + _definition.update 2025-10-20 _name.category_id reflns _name.object_id limit_index_m_8_max + _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_max}] @@ -17234,8 +17725,10 @@ save_reflns.limit_index_m_8_min _definition.id '_reflns.limit_index_m_8_min' _alias.definition_id '_reflns_limit_index_m_8_min' + _definition.update 2025-10-20 _name.category_id reflns _name.object_id limit_index_m_8_min + _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_min}] @@ -17253,8 +17746,10 @@ save_ save_reflns.limit_index_m_9_max _definition.id '_reflns.limit_index_m_9_max' + _definition.update 2025-10-20 _name.category_id reflns _name.object_id limit_index_m_9_max + _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_max}] @@ -17272,8 +17767,10 @@ save_ save_reflns.limit_index_m_9_min _definition.id '_reflns.limit_index_m_9_min' + _definition.update 2025-10-20 _name.category_id reflns _name.object_id limit_index_m_9_min + _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_min}] @@ -17291,7 +17788,7 @@ save_ save_reflns.limit_index_m_max_list _definition.id '_reflns.limit_index_m_max_list' - _definition.update 2024-08-06 + _definition.update 2025-10-20 _description.text ; Maximum of the additional Miller indices @@ -17304,7 +17801,7 @@ save_reflns.limit_index_m_max_list _name.category_id reflns _name.object_id limit_index_m_max_list _type.purpose Number - _type.source Assigned + _type.source Derived _type.container Matrix _type.contents Integer @@ -17339,7 +17836,7 @@ save_ save_reflns.limit_index_m_min_list _definition.id '_reflns.limit_index_m_min_list' - _definition.update 2024-08-06 + _definition.update 2025-10-20 _description.text ; Minimum values of the additional Miller indices @@ -17352,7 +17849,7 @@ save_reflns.limit_index_m_min_list _name.category_id reflns _name.object_id limit_index_m_min_list _type.purpose Number - _type.source Assigned + _type.source Derived _type.container Matrix _type.contents Integer @@ -17697,8 +18194,10 @@ save_twin_refln.index_m_1 _definition.id '_twin_refln.index_m_1' _alias.definition_id '_twin_refln_index_m_1' + _definition.update 2025-10-20 _name.category_id twin_refln _name.object_id index_m_1 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -17716,8 +18215,10 @@ save_twin_refln.index_m_2 _definition.id '_twin_refln.index_m_2' _alias.definition_id '_twin_refln_index_m_2' + _definition.update 2025-10-20 _name.category_id twin_refln _name.object_id index_m_2 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -17735,8 +18236,10 @@ save_twin_refln.index_m_3 _definition.id '_twin_refln.index_m_3' _alias.definition_id '_twin_refln_index_m_3' + _definition.update 2025-10-20 _name.category_id twin_refln _name.object_id index_m_3 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -17754,8 +18257,10 @@ save_twin_refln.index_m_4 _definition.id '_twin_refln.index_m_4' _alias.definition_id '_twin_refln_index_m_4' + _definition.update 2025-10-20 _name.category_id twin_refln _name.object_id index_m_4 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -17773,8 +18278,10 @@ save_twin_refln.index_m_5 _definition.id '_twin_refln.index_m_5' _alias.definition_id '_twin_refln_index_m_5' + _definition.update 2025-10-20 _name.category_id twin_refln _name.object_id index_m_5 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -17792,8 +18299,10 @@ save_twin_refln.index_m_6 _definition.id '_twin_refln.index_m_6' _alias.definition_id '_twin_refln_index_m_6' + _definition.update 2025-10-20 _name.category_id twin_refln _name.object_id index_m_6 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -17811,8 +18320,10 @@ save_twin_refln.index_m_7 _definition.id '_twin_refln.index_m_7' _alias.definition_id '_twin_refln_index_m_7' + _definition.update 2025-10-20 _name.category_id twin_refln _name.object_id index_m_7 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -17830,8 +18341,10 @@ save_twin_refln.index_m_8 _definition.id '_twin_refln.index_m_8' _alias.definition_id '_twin_refln_index_m_8' + _definition.update 2025-10-20 _name.category_id twin_refln _name.object_id index_m_8 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -17848,8 +18361,10 @@ save_ save_twin_refln.index_m_9 _definition.id '_twin_refln.index_m_9' + _definition.update 2025-10-20 _name.category_id twin_refln _name.object_id index_m_9 + _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -17866,7 +18381,7 @@ save_ save_twin_refln.index_m_list _definition.id '_twin_refln.index_m_list' - _definition.update 2025-06-04 + _definition.update 2025-10-20 _description.text ; Additional Miller indices for the modulated twin component @@ -17879,7 +18394,7 @@ save_twin_refln.index_m_list _name.category_id twin_refln _name.object_id index_m_list _type.purpose Number - _type.source Assigned + _type.source Derived _type.container Matrix _type.contents Integer From 5890dd5f430048339a077b41ddf3a2ddee7be3ce Mon Sep 17 00:00:00 2001 From: "James.Hester" Date: Wed, 22 Oct 2025 17:32:19 +1100 Subject: [PATCH 06/25] Removed incorrectly added 'Derived' values. The values are properly located in the templ_attr.cif file, which is where they should be modified. --- cif_ms.dic | 272 ----------------------------------------------------- 1 file changed, 272 deletions(-) diff --git a/cif_ms.dic b/cif_ms.dic index 96ab0bd..ae1d17c 100644 --- a/cif_ms.dic +++ b/cif_ms.dic @@ -1007,7 +1007,6 @@ save_atom_site_anharmonic_adp_fourier_param.cos ; _name.category_id atom_site_anharmonic_ADP_Fourier_param _name.object_id cos - _type.source Derived _units.code none _import.get @@ -1077,7 +1076,6 @@ save_atom_site_anharmonic_adp_fourier_param.modulus ; _name.category_id atom_site_anharmonic_ADP_Fourier_param _name.object_id modulus - _type.source Derived _enumeration.range 0.0: _units.code none @@ -1128,7 +1126,6 @@ save_atom_site_anharmonic_adp_fourier_param.phase ; _name.category_id atom_site_anharmonic_ADP_Fourier_param _name.object_id phase - _type.source Derived _enumeration.range -1.0:1.0 _units.code cycles @@ -1178,7 +1175,6 @@ save_atom_site_anharmonic_adp_fourier_param.sin ; _name.category_id atom_site_anharmonic_ADP_Fourier_param _name.object_id sin - _type.source Derived _units.code none _import.get @@ -2276,7 +2272,6 @@ save_atom_site_displace_fourier_param.cos ; _name.category_id atom_site_displace_Fourier_param _name.object_id cos - _type.source Derived _units.code none _import.get @@ -2346,7 +2341,6 @@ save_atom_site_displace_fourier_param.modulus ; _name.category_id atom_site_displace_Fourier_param _name.object_id modulus - _type.source Derived _enumeration.range 0.0: _units.code none @@ -2395,7 +2389,6 @@ save_atom_site_displace_fourier_param.phase ; _name.category_id atom_site_displace_Fourier_param _name.object_id phase - _type.source Derived _enumeration.range -1.0:1.0 _units.code cycles @@ -2444,7 +2437,6 @@ save_atom_site_displace_fourier_param.sin ; _name.category_id atom_site_displace_Fourier_param _name.object_id sin - _type.source Derived _units.code none _import.get @@ -3269,7 +3261,6 @@ save_atom_site_displace_sawtooth.ax ; _name.category_id atom_site_displace_sawtooth _name.object_id ax - _type.source Derived _units.code none _import.get @@ -3362,7 +3353,6 @@ save_atom_site_displace_sawtooth.ay ; _name.category_id atom_site_displace_sawtooth _name.object_id ay - _type.source Derived _units.code none _import.get @@ -3407,7 +3397,6 @@ save_atom_site_displace_sawtooth.az ; _name.category_id atom_site_displace_sawtooth _name.object_id az - _type.source Derived _units.code none _import.get @@ -4148,7 +4137,6 @@ save_atom_site_fourier_wave_vector.q1_coeff _definition.update 2025-10-20 _name.category_id atom_site_Fourier_wave_vector _name.object_id q1_coeff - _type.source Derived _import.get [{'file':templ_attr.cif 'save':q_coeff_element}] @@ -4170,7 +4158,6 @@ save_atom_site_fourier_wave_vector.q1_coeff_seq_id _definition.update 2025-10-20 _name.category_id atom_site_Fourier_wave_vector _name.object_id q1_coeff_seq_id - _type.source Derived _import.get [{'file':templ_attr.cif 'save':q_coeff_seq_id}] @@ -4197,7 +4184,6 @@ save_atom_site_fourier_wave_vector.q2_coeff _definition.update 2025-10-20 _name.category_id atom_site_Fourier_wave_vector _name.object_id q2_coeff - _type.source Derived _import.get [{'file':templ_attr.cif 'save':q_coeff_element}] @@ -4219,7 +4205,6 @@ save_atom_site_fourier_wave_vector.q2_coeff_seq_id _definition.update 2025-10-20 _name.category_id atom_site_Fourier_wave_vector _name.object_id q2_coeff_seq_id - _type.source Derived _import.get [{'file':templ_attr.cif 'save':q_coeff_seq_id}] @@ -4246,7 +4231,6 @@ save_atom_site_fourier_wave_vector.q3_coeff _definition.update 2025-10-20 _name.category_id atom_site_Fourier_wave_vector _name.object_id q3_coeff - _type.source Derived _import.get [{'file':templ_attr.cif 'save':q_coeff_element}] @@ -4268,7 +4252,6 @@ save_atom_site_fourier_wave_vector.q3_coeff_seq_id _definition.update 2025-10-20 _name.category_id atom_site_Fourier_wave_vector _name.object_id q3_coeff_seq_id - _type.source Derived _import.get [{'file':templ_attr.cif 'save':q_coeff_seq_id}] @@ -4289,7 +4272,6 @@ save_atom_site_fourier_wave_vector.q4_coeff _definition.update 2025-10-20 _name.category_id atom_site_Fourier_wave_vector _name.object_id q4_coeff - _type.source Derived _import.get [{'file':templ_attr.cif 'save':q_coeff_element}] @@ -4311,7 +4293,6 @@ save_atom_site_fourier_wave_vector.q4_coeff_seq_id _definition.update 2025-10-20 _name.category_id atom_site_Fourier_wave_vector _name.object_id q4_coeff_seq_id - _type.source Derived _import.get [{'file':templ_attr.cif 'save':q_coeff_seq_id}] @@ -4332,7 +4313,6 @@ save_atom_site_fourier_wave_vector.q5_coeff _definition.update 2025-10-20 _name.category_id atom_site_Fourier_wave_vector _name.object_id q5_coeff - _type.source Derived _import.get [{'file':templ_attr.cif 'save':q_coeff_element}] @@ -4354,7 +4334,6 @@ save_atom_site_fourier_wave_vector.q5_coeff_seq_id _definition.update 2025-10-20 _name.category_id atom_site_Fourier_wave_vector _name.object_id q5_coeff_seq_id - _type.source Derived _import.get [{'file':templ_attr.cif 'save':q_coeff_seq_id}] @@ -4375,7 +4354,6 @@ save_atom_site_fourier_wave_vector.q6_coeff _definition.update 2025-10-20 _name.category_id atom_site_Fourier_wave_vector _name.object_id q6_coeff - _type.source Derived _import.get [{'file':templ_attr.cif 'save':q_coeff_element}] @@ -4397,7 +4375,6 @@ save_atom_site_fourier_wave_vector.q6_coeff_seq_id _definition.update 2025-10-20 _name.category_id atom_site_Fourier_wave_vector _name.object_id q6_coeff_seq_id - _type.source Derived _import.get [{'file':templ_attr.cif 'save':q_coeff_seq_id}] @@ -4418,7 +4395,6 @@ save_atom_site_fourier_wave_vector.q7_coeff _definition.update 2025-10-20 _name.category_id atom_site_Fourier_wave_vector _name.object_id q7_coeff - _type.source Derived _import.get [{'file':templ_attr.cif 'save':q_coeff_element}] @@ -4440,7 +4416,6 @@ save_atom_site_fourier_wave_vector.q7_coeff_seq_id _definition.update 2025-10-20 _name.category_id atom_site_Fourier_wave_vector _name.object_id q7_coeff_seq_id - _type.source Derived _import.get [{'file':templ_attr.cif 'save':q_coeff_seq_id}] @@ -4461,7 +4436,6 @@ save_atom_site_fourier_wave_vector.q8_coeff _definition.update 2025-10-20 _name.category_id atom_site_Fourier_wave_vector _name.object_id q8_coeff - _type.source Derived _import.get [{'file':templ_attr.cif 'save':q_coeff_element}] @@ -4483,7 +4457,6 @@ save_atom_site_fourier_wave_vector.q8_coeff_seq_id _definition.update 2025-10-20 _name.category_id atom_site_Fourier_wave_vector _name.object_id q8_coeff_seq_id - _type.source Derived _import.get [{'file':templ_attr.cif 'save':q_coeff_seq_id}] @@ -4504,7 +4477,6 @@ save_atom_site_fourier_wave_vector.q9_coeff _definition.update 2025-10-20 _name.category_id atom_site_Fourier_wave_vector _name.object_id q9_coeff - _type.source Derived _import.get [{'file':templ_attr.cif 'save':q_coeff_element}] @@ -4526,7 +4498,6 @@ save_atom_site_fourier_wave_vector.q9_coeff_seq_id _definition.update 2025-10-20 _name.category_id atom_site_Fourier_wave_vector _name.object_id q9_coeff_seq_id - _type.source Derived _import.get [{'file':templ_attr.cif 'save':q_coeff_seq_id}] @@ -5314,7 +5285,6 @@ save_atom_site_occ_fourier_param.cos ; _name.category_id atom_site_occ_Fourier_param _name.object_id cos - _type.source Derived _units.code none _import.get @@ -5382,7 +5352,6 @@ save_atom_site_occ_fourier_param.modulus ; _name.category_id atom_site_occ_Fourier_param _name.object_id modulus - _type.source Derived _enumeration.range 0.0: _units.code none @@ -5429,7 +5398,6 @@ save_atom_site_occ_fourier_param.phase ; _name.category_id atom_site_occ_Fourier_param _name.object_id phase - _type.source Derived _enumeration.range -1.0:1.0 _units.code cycles @@ -5476,7 +5444,6 @@ save_atom_site_occ_fourier_param.sin ; _name.category_id atom_site_occ_Fourier_param _name.object_id sin - _type.source Derived _units.code none _import.get @@ -6586,7 +6553,6 @@ save_atom_site_rot_fourier_param.cos ; _name.category_id atom_site_rot_Fourier_param _name.object_id cos - _type.source Derived _units.code degrees _import.get @@ -6655,7 +6621,6 @@ save_atom_site_rot_fourier_param.modulus ; _name.category_id atom_site_rot_Fourier_param _name.object_id modulus - _type.source Derived _enumeration.range 0.0: _units.code degrees @@ -6703,7 +6668,6 @@ save_atom_site_rot_fourier_param.phase ; _name.category_id atom_site_rot_Fourier_param _name.object_id phase - _type.source Derived _enumeration.range -1.0:1.0 _units.code cycles @@ -6751,7 +6715,6 @@ save_atom_site_rot_fourier_param.sin ; _name.category_id atom_site_rot_Fourier_param _name.object_id sin - _type.source Derived _units.code degrees _import.get @@ -7242,7 +7205,6 @@ save_atom_site_rot_sawtooth.ax ; _name.category_id atom_site_rot_sawtooth _name.object_id ax - _type.source Derived _units.code degrees _import.get @@ -7335,7 +7297,6 @@ save_atom_site_rot_sawtooth.ay ; _name.category_id atom_site_rot_sawtooth _name.object_id ay - _type.source Derived _units.code degrees _import.get @@ -7380,7 +7341,6 @@ save_atom_site_rot_sawtooth.az ; _name.category_id atom_site_rot_sawtooth _name.object_id az - _type.source Derived _units.code degrees _import.get @@ -8257,7 +8217,6 @@ save_atom_site_u_fourier_param.cos ; _name.category_id atom_site_U_Fourier_param _name.object_id cos - _type.source Derived _units.code angstrom_squared _import.get @@ -8326,7 +8285,6 @@ save_atom_site_u_fourier_param.modulus ; _name.category_id atom_site_U_Fourier_param _name.object_id modulus - _type.source Derived _enumeration.range 0.0: _units.code angstrom_squared @@ -8375,7 +8333,6 @@ save_atom_site_u_fourier_param.phase ; _name.category_id atom_site_U_Fourier_param _name.object_id phase - _type.source Derived _enumeration.range -1.0:1.0 _units.code cycles @@ -8423,7 +8380,6 @@ save_atom_site_u_fourier_param.sin ; _name.category_id atom_site_U_Fourier_param _name.object_id sin - _type.source Derived _units.code angstrom_squared _import.get @@ -10551,7 +10507,6 @@ save_cell_subsystem.matrix_w_10_1 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_10_1 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10572,7 +10527,6 @@ save_cell_subsystem.matrix_w_10_10 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_10_10 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10593,7 +10547,6 @@ save_cell_subsystem.matrix_w_10_11 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_10_11 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10613,7 +10566,6 @@ save_cell_subsystem.matrix_w_10_12 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_10_12 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10634,7 +10586,6 @@ save_cell_subsystem.matrix_w_10_2 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_10_2 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10655,7 +10606,6 @@ save_cell_subsystem.matrix_w_10_3 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_10_3 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10676,7 +10626,6 @@ save_cell_subsystem.matrix_w_10_4 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_10_4 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10697,7 +10646,6 @@ save_cell_subsystem.matrix_w_10_5 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_10_5 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10718,7 +10666,6 @@ save_cell_subsystem.matrix_w_10_6 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_10_6 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10739,7 +10686,6 @@ save_cell_subsystem.matrix_w_10_7 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_10_7 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10760,7 +10706,6 @@ save_cell_subsystem.matrix_w_10_8 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_10_8 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10781,7 +10726,6 @@ save_cell_subsystem.matrix_w_10_9 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_10_9 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10802,7 +10746,6 @@ save_cell_subsystem.matrix_w_11_1 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_11_1 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10823,7 +10766,6 @@ save_cell_subsystem.matrix_w_11_10 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_11_10 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10844,7 +10786,6 @@ save_cell_subsystem.matrix_w_11_11 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_11_11 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10864,7 +10805,6 @@ save_cell_subsystem.matrix_w_11_12 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_11_12 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10885,7 +10825,6 @@ save_cell_subsystem.matrix_w_11_2 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_11_2 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10906,7 +10845,6 @@ save_cell_subsystem.matrix_w_11_3 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_11_3 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10927,7 +10865,6 @@ save_cell_subsystem.matrix_w_11_4 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_11_4 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10948,7 +10885,6 @@ save_cell_subsystem.matrix_w_11_5 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_11_5 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10969,7 +10905,6 @@ save_cell_subsystem.matrix_w_11_6 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_11_6 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -10990,7 +10925,6 @@ save_cell_subsystem.matrix_w_11_7 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_11_7 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11011,7 +10945,6 @@ save_cell_subsystem.matrix_w_11_8 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_11_8 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11032,7 +10965,6 @@ save_cell_subsystem.matrix_w_11_9 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_11_9 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11052,7 +10984,6 @@ save_cell_subsystem.matrix_w_12_1 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_12_1 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11072,7 +11003,6 @@ save_cell_subsystem.matrix_w_12_10 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_12_10 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11092,7 +11022,6 @@ save_cell_subsystem.matrix_w_12_11 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_12_11 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11112,7 +11041,6 @@ save_cell_subsystem.matrix_w_12_12 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_12_12 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11132,7 +11060,6 @@ save_cell_subsystem.matrix_w_12_2 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_12_2 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11152,7 +11079,6 @@ save_cell_subsystem.matrix_w_12_3 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_12_3 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11172,7 +11098,6 @@ save_cell_subsystem.matrix_w_12_4 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_12_4 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11192,7 +11117,6 @@ save_cell_subsystem.matrix_w_12_5 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_12_5 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11212,7 +11136,6 @@ save_cell_subsystem.matrix_w_12_6 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_12_6 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11232,7 +11155,6 @@ save_cell_subsystem.matrix_w_12_7 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_12_7 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11252,7 +11174,6 @@ save_cell_subsystem.matrix_w_12_8 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_12_8 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11272,7 +11193,6 @@ save_cell_subsystem.matrix_w_12_9 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_12_9 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11293,7 +11213,6 @@ save_cell_subsystem.matrix_w_1_1 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_1_1 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11314,7 +11233,6 @@ save_cell_subsystem.matrix_w_1_10 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_1_10 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11335,7 +11253,6 @@ save_cell_subsystem.matrix_w_1_11 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_1_11 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11355,7 +11272,6 @@ save_cell_subsystem.matrix_w_1_12 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_1_12 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11376,7 +11292,6 @@ save_cell_subsystem.matrix_w_1_2 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_1_2 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11397,7 +11312,6 @@ save_cell_subsystem.matrix_w_1_3 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_1_3 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11418,7 +11332,6 @@ save_cell_subsystem.matrix_w_1_4 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_1_4 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11439,7 +11352,6 @@ save_cell_subsystem.matrix_w_1_5 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_1_5 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11460,7 +11372,6 @@ save_cell_subsystem.matrix_w_1_6 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_1_6 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11481,7 +11392,6 @@ save_cell_subsystem.matrix_w_1_7 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_1_7 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11502,7 +11412,6 @@ save_cell_subsystem.matrix_w_1_8 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_1_8 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11523,7 +11432,6 @@ save_cell_subsystem.matrix_w_1_9 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_1_9 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11544,7 +11452,6 @@ save_cell_subsystem.matrix_w_2_1 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_2_1 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11565,7 +11472,6 @@ save_cell_subsystem.matrix_w_2_10 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_2_10 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11586,7 +11492,6 @@ save_cell_subsystem.matrix_w_2_11 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_2_11 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11606,7 +11511,6 @@ save_cell_subsystem.matrix_w_2_12 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_2_12 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11627,7 +11531,6 @@ save_cell_subsystem.matrix_w_2_2 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_2_2 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11648,7 +11551,6 @@ save_cell_subsystem.matrix_w_2_3 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_2_3 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11669,7 +11571,6 @@ save_cell_subsystem.matrix_w_2_4 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_2_4 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11690,7 +11591,6 @@ save_cell_subsystem.matrix_w_2_5 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_2_5 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11711,7 +11611,6 @@ save_cell_subsystem.matrix_w_2_6 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_2_6 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11732,7 +11631,6 @@ save_cell_subsystem.matrix_w_2_7 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_2_7 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11753,7 +11651,6 @@ save_cell_subsystem.matrix_w_2_8 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_2_8 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11774,7 +11671,6 @@ save_cell_subsystem.matrix_w_2_9 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_2_9 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11795,7 +11691,6 @@ save_cell_subsystem.matrix_w_3_1 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_3_1 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11816,7 +11711,6 @@ save_cell_subsystem.matrix_w_3_10 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_3_10 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11837,7 +11731,6 @@ save_cell_subsystem.matrix_w_3_11 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_3_11 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11857,7 +11750,6 @@ save_cell_subsystem.matrix_w_3_12 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_3_12 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11878,7 +11770,6 @@ save_cell_subsystem.matrix_w_3_2 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_3_2 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11899,7 +11790,6 @@ save_cell_subsystem.matrix_w_3_3 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_3_3 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11920,7 +11810,6 @@ save_cell_subsystem.matrix_w_3_4 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_3_4 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11941,7 +11830,6 @@ save_cell_subsystem.matrix_w_3_5 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_3_5 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11962,7 +11850,6 @@ save_cell_subsystem.matrix_w_3_6 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_3_6 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -11983,7 +11870,6 @@ save_cell_subsystem.matrix_w_3_7 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_3_7 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12004,7 +11890,6 @@ save_cell_subsystem.matrix_w_3_8 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_3_8 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12025,7 +11910,6 @@ save_cell_subsystem.matrix_w_3_9 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_3_9 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12046,7 +11930,6 @@ save_cell_subsystem.matrix_w_4_1 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_4_1 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12067,7 +11950,6 @@ save_cell_subsystem.matrix_w_4_10 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_4_10 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12088,7 +11970,6 @@ save_cell_subsystem.matrix_w_4_11 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_4_11 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12108,7 +11989,6 @@ save_cell_subsystem.matrix_w_4_12 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_4_12 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12129,7 +12009,6 @@ save_cell_subsystem.matrix_w_4_2 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_4_2 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12150,7 +12029,6 @@ save_cell_subsystem.matrix_w_4_3 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_4_3 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12171,7 +12049,6 @@ save_cell_subsystem.matrix_w_4_4 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_4_4 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12192,7 +12069,6 @@ save_cell_subsystem.matrix_w_4_5 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_4_5 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12213,7 +12089,6 @@ save_cell_subsystem.matrix_w_4_6 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_4_6 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12234,7 +12109,6 @@ save_cell_subsystem.matrix_w_4_7 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_4_7 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12255,7 +12129,6 @@ save_cell_subsystem.matrix_w_4_8 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_4_8 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12276,7 +12149,6 @@ save_cell_subsystem.matrix_w_4_9 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_4_9 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12297,7 +12169,6 @@ save_cell_subsystem.matrix_w_5_1 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_5_1 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12318,7 +12189,6 @@ save_cell_subsystem.matrix_w_5_10 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_5_10 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12339,7 +12209,6 @@ save_cell_subsystem.matrix_w_5_11 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_5_11 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12359,7 +12228,6 @@ save_cell_subsystem.matrix_w_5_12 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_5_12 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12380,7 +12248,6 @@ save_cell_subsystem.matrix_w_5_2 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_5_2 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12401,7 +12268,6 @@ save_cell_subsystem.matrix_w_5_3 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_5_3 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12422,7 +12288,6 @@ save_cell_subsystem.matrix_w_5_4 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_5_4 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12443,7 +12308,6 @@ save_cell_subsystem.matrix_w_5_5 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_5_5 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12464,7 +12328,6 @@ save_cell_subsystem.matrix_w_5_6 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_5_6 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12485,7 +12348,6 @@ save_cell_subsystem.matrix_w_5_7 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_5_7 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12506,7 +12368,6 @@ save_cell_subsystem.matrix_w_5_8 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_5_8 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12527,7 +12388,6 @@ save_cell_subsystem.matrix_w_5_9 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_5_9 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12548,7 +12408,6 @@ save_cell_subsystem.matrix_w_6_1 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_6_1 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12569,7 +12428,6 @@ save_cell_subsystem.matrix_w_6_10 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_6_10 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12590,7 +12448,6 @@ save_cell_subsystem.matrix_w_6_11 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_6_11 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12610,7 +12467,6 @@ save_cell_subsystem.matrix_w_6_12 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_6_12 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12631,7 +12487,6 @@ save_cell_subsystem.matrix_w_6_2 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_6_2 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12652,7 +12507,6 @@ save_cell_subsystem.matrix_w_6_3 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_6_3 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12673,7 +12527,6 @@ save_cell_subsystem.matrix_w_6_4 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_6_4 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12694,7 +12547,6 @@ save_cell_subsystem.matrix_w_6_5 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_6_5 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12715,7 +12567,6 @@ save_cell_subsystem.matrix_w_6_6 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_6_6 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12736,7 +12587,6 @@ save_cell_subsystem.matrix_w_6_7 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_6_7 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12757,7 +12607,6 @@ save_cell_subsystem.matrix_w_6_8 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_6_8 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12778,7 +12627,6 @@ save_cell_subsystem.matrix_w_6_9 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_6_9 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12799,7 +12647,6 @@ save_cell_subsystem.matrix_w_7_1 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_7_1 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12820,7 +12667,6 @@ save_cell_subsystem.matrix_w_7_10 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_7_10 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12841,7 +12687,6 @@ save_cell_subsystem.matrix_w_7_11 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_7_11 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12861,7 +12706,6 @@ save_cell_subsystem.matrix_w_7_12 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_7_12 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12882,7 +12726,6 @@ save_cell_subsystem.matrix_w_7_2 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_7_2 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12903,7 +12746,6 @@ save_cell_subsystem.matrix_w_7_3 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_7_3 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12924,7 +12766,6 @@ save_cell_subsystem.matrix_w_7_4 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_7_4 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12945,7 +12786,6 @@ save_cell_subsystem.matrix_w_7_5 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_7_5 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12966,7 +12806,6 @@ save_cell_subsystem.matrix_w_7_6 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_7_6 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -12987,7 +12826,6 @@ save_cell_subsystem.matrix_w_7_7 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_7_7 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -13008,7 +12846,6 @@ save_cell_subsystem.matrix_w_7_8 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_7_8 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -13029,7 +12866,6 @@ save_cell_subsystem.matrix_w_7_9 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_7_9 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -13050,7 +12886,6 @@ save_cell_subsystem.matrix_w_8_1 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_8_1 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -13071,7 +12906,6 @@ save_cell_subsystem.matrix_w_8_10 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_8_10 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -13092,7 +12926,6 @@ save_cell_subsystem.matrix_w_8_11 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_8_11 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -13112,7 +12945,6 @@ save_cell_subsystem.matrix_w_8_12 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_8_12 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -13133,7 +12965,6 @@ save_cell_subsystem.matrix_w_8_2 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_8_2 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -13154,7 +12985,6 @@ save_cell_subsystem.matrix_w_8_3 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_8_3 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -13175,7 +13005,6 @@ save_cell_subsystem.matrix_w_8_4 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_8_4 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -13196,7 +13025,6 @@ save_cell_subsystem.matrix_w_8_5 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_8_5 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -13217,7 +13045,6 @@ save_cell_subsystem.matrix_w_8_6 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_8_6 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -13238,7 +13065,6 @@ save_cell_subsystem.matrix_w_8_7 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_8_7 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -13259,7 +13085,6 @@ save_cell_subsystem.matrix_w_8_8 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_8_8 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -13280,7 +13105,6 @@ save_cell_subsystem.matrix_w_8_9 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_8_9 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -13301,7 +13125,6 @@ save_cell_subsystem.matrix_w_9_1 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_9_1 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -13322,7 +13145,6 @@ save_cell_subsystem.matrix_w_9_10 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_9_10 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -13343,7 +13165,6 @@ save_cell_subsystem.matrix_w_9_11 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_9_11 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -13363,7 +13184,6 @@ save_cell_subsystem.matrix_w_9_12 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_9_12 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -13384,7 +13204,6 @@ save_cell_subsystem.matrix_w_9_2 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_9_2 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -13405,7 +13224,6 @@ save_cell_subsystem.matrix_w_9_3 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_9_3 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -13426,7 +13244,6 @@ save_cell_subsystem.matrix_w_9_4 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_9_4 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -13447,7 +13264,6 @@ save_cell_subsystem.matrix_w_9_5 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_9_5 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -13468,7 +13284,6 @@ save_cell_subsystem.matrix_w_9_6 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_9_6 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -13489,7 +13304,6 @@ save_cell_subsystem.matrix_w_9_7 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_9_7 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -13510,7 +13324,6 @@ save_cell_subsystem.matrix_w_9_8 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_9_8 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -13531,7 +13344,6 @@ save_cell_subsystem.matrix_w_9_9 _definition.update 2025-10-20 _name.category_id cell_subsystem _name.object_id matrix_W_9_9 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':matrix_w}] @@ -13637,7 +13449,6 @@ save_cell_wave_vector.x ; _name.category_id cell_wave_vector _name.object_id x - _type.source Derived _units.code none _import.get @@ -13744,7 +13555,6 @@ save_cell_wave_vector.y ; _name.category_id cell_wave_vector _name.object_id y - _type.source Derived _units.code none _import.get @@ -13789,7 +13599,6 @@ save_cell_wave_vector.z ; _name.category_id cell_wave_vector _name.object_id z - _type.source Derived _units.code none _import.get @@ -14066,7 +13875,6 @@ save_diffrn_refln.index_m_1 _definition.update 2025-10-20 _name.category_id diffrn_refln _name.object_id index_m_1 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -14087,7 +13895,6 @@ save_diffrn_refln.index_m_2 _definition.update 2025-10-20 _name.category_id diffrn_refln _name.object_id index_m_2 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -14108,7 +13915,6 @@ save_diffrn_refln.index_m_3 _definition.update 2025-10-20 _name.category_id diffrn_refln _name.object_id index_m_3 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -14129,7 +13935,6 @@ save_diffrn_refln.index_m_4 _definition.update 2025-10-20 _name.category_id diffrn_refln _name.object_id index_m_4 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -14150,7 +13955,6 @@ save_diffrn_refln.index_m_5 _definition.update 2025-10-20 _name.category_id diffrn_refln _name.object_id index_m_5 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -14171,7 +13975,6 @@ save_diffrn_refln.index_m_6 _definition.update 2025-10-20 _name.category_id diffrn_refln _name.object_id index_m_6 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -14192,7 +13995,6 @@ save_diffrn_refln.index_m_7 _definition.update 2025-10-20 _name.category_id diffrn_refln _name.object_id index_m_7 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -14213,7 +14015,6 @@ save_diffrn_refln.index_m_8 _definition.update 2025-10-20 _name.category_id diffrn_refln _name.object_id index_m_8 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -14233,7 +14034,6 @@ save_diffrn_refln.index_m_9 _definition.update 2025-10-20 _name.category_id diffrn_refln _name.object_id index_m_9 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -14327,7 +14127,6 @@ save_diffrn_reflns.limit_index_m_1_max _definition.update 2025-10-20 _name.category_id diffrn_reflns _name.object_id limit_index_m_1_max - _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_max}] @@ -14349,7 +14148,6 @@ save_diffrn_reflns.limit_index_m_1_min _definition.update 2025-10-20 _name.category_id diffrn_reflns _name.object_id limit_index_m_1_min - _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_min}] @@ -14371,7 +14169,6 @@ save_diffrn_reflns.limit_index_m_2_max _definition.update 2025-10-20 _name.category_id diffrn_reflns _name.object_id limit_index_m_2_max - _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_max}] @@ -14393,7 +14190,6 @@ save_diffrn_reflns.limit_index_m_2_min _definition.update 2025-10-20 _name.category_id diffrn_reflns _name.object_id limit_index_m_2_min - _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_min}] @@ -14415,7 +14211,6 @@ save_diffrn_reflns.limit_index_m_3_max _definition.update 2025-10-20 _name.category_id diffrn_reflns _name.object_id limit_index_m_3_max - _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_max}] @@ -14437,7 +14232,6 @@ save_diffrn_reflns.limit_index_m_3_min _definition.update 2025-10-20 _name.category_id diffrn_reflns _name.object_id limit_index_m_3_min - _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_min}] @@ -14459,7 +14253,6 @@ save_diffrn_reflns.limit_index_m_4_max _definition.update 2025-10-20 _name.category_id diffrn_reflns _name.object_id limit_index_m_4_max - _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_max}] @@ -14481,7 +14274,6 @@ save_diffrn_reflns.limit_index_m_4_min _definition.update 2025-10-20 _name.category_id diffrn_reflns _name.object_id limit_index_m_4_min - _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_min}] @@ -14503,7 +14295,6 @@ save_diffrn_reflns.limit_index_m_5_max _definition.update 2025-10-20 _name.category_id diffrn_reflns _name.object_id limit_index_m_5_max - _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_max}] @@ -14525,7 +14316,6 @@ save_diffrn_reflns.limit_index_m_5_min _definition.update 2025-10-20 _name.category_id diffrn_reflns _name.object_id limit_index_m_5_min - _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_min}] @@ -14547,7 +14337,6 @@ save_diffrn_reflns.limit_index_m_6_max _definition.update 2025-10-20 _name.category_id diffrn_reflns _name.object_id limit_index_m_6_max - _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_max}] @@ -14569,7 +14358,6 @@ save_diffrn_reflns.limit_index_m_6_min _definition.update 2025-10-20 _name.category_id diffrn_reflns _name.object_id limit_index_m_6_min - _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_min}] @@ -14591,7 +14379,6 @@ save_diffrn_reflns.limit_index_m_7_max _definition.update 2025-10-20 _name.category_id diffrn_reflns _name.object_id limit_index_m_7_max - _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_max}] @@ -14613,7 +14400,6 @@ save_diffrn_reflns.limit_index_m_7_min _definition.update 2025-10-20 _name.category_id diffrn_reflns _name.object_id limit_index_m_7_min - _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_min}] @@ -14635,7 +14421,6 @@ save_diffrn_reflns.limit_index_m_8_max _definition.update 2025-10-20 _name.category_id diffrn_reflns _name.object_id limit_index_m_8_max - _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_max}] @@ -14657,7 +14442,6 @@ save_diffrn_reflns.limit_index_m_8_min _definition.update 2025-10-20 _name.category_id diffrn_reflns _name.object_id limit_index_m_8_min - _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_min}] @@ -14678,7 +14462,6 @@ save_diffrn_reflns.limit_index_m_9_max _definition.update 2025-10-20 _name.category_id diffrn_reflns _name.object_id limit_index_m_9_max - _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_max}] @@ -14699,7 +14482,6 @@ save_diffrn_reflns.limit_index_m_9_min _definition.update 2025-10-20 _name.category_id diffrn_reflns _name.object_id limit_index_m_9_min - _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_min}] @@ -14863,7 +14645,6 @@ save_diffrn_standard_refln.index_m_1 _definition.update 2025-10-20 _name.category_id diffrn_standard_refln _name.object_id index_m_1 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -14884,7 +14665,6 @@ save_diffrn_standard_refln.index_m_2 _definition.update 2025-10-20 _name.category_id diffrn_standard_refln _name.object_id index_m_2 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -14905,7 +14685,6 @@ save_diffrn_standard_refln.index_m_3 _definition.update 2025-10-20 _name.category_id diffrn_standard_refln _name.object_id index_m_3 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -14926,7 +14705,6 @@ save_diffrn_standard_refln.index_m_4 _definition.update 2025-10-20 _name.category_id diffrn_standard_refln _name.object_id index_m_4 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -14947,7 +14725,6 @@ save_diffrn_standard_refln.index_m_5 _definition.update 2025-10-20 _name.category_id diffrn_standard_refln _name.object_id index_m_5 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -14968,7 +14745,6 @@ save_diffrn_standard_refln.index_m_6 _definition.update 2025-10-20 _name.category_id diffrn_standard_refln _name.object_id index_m_6 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -14989,7 +14765,6 @@ save_diffrn_standard_refln.index_m_7 _definition.update 2025-10-20 _name.category_id diffrn_standard_refln _name.object_id index_m_7 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -15010,7 +14785,6 @@ save_diffrn_standard_refln.index_m_8 _definition.update 2025-10-20 _name.category_id diffrn_standard_refln _name.object_id index_m_8 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -15030,7 +14804,6 @@ save_diffrn_standard_refln.index_m_9 _definition.update 2025-10-20 _name.category_id diffrn_standard_refln _name.object_id index_m_9 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -15173,7 +14946,6 @@ save_exptl_crystal_face.index_m_1 _definition.update 2025-10-20 _name.category_id exptl_crystal_face _name.object_id index_m_1 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -15194,7 +14966,6 @@ save_exptl_crystal_face.index_m_2 _definition.update 2025-10-20 _name.category_id exptl_crystal_face _name.object_id index_m_2 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -15215,7 +14986,6 @@ save_exptl_crystal_face.index_m_3 _definition.update 2025-10-20 _name.category_id exptl_crystal_face _name.object_id index_m_3 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -15236,7 +15006,6 @@ save_exptl_crystal_face.index_m_4 _definition.update 2025-10-20 _name.category_id exptl_crystal_face _name.object_id index_m_4 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -15257,7 +15026,6 @@ save_exptl_crystal_face.index_m_5 _definition.update 2025-10-20 _name.category_id exptl_crystal_face _name.object_id index_m_5 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -15278,7 +15046,6 @@ save_exptl_crystal_face.index_m_6 _definition.update 2025-10-20 _name.category_id exptl_crystal_face _name.object_id index_m_6 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -15299,7 +15066,6 @@ save_exptl_crystal_face.index_m_7 _definition.update 2025-10-20 _name.category_id exptl_crystal_face _name.object_id index_m_7 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -15320,7 +15086,6 @@ save_exptl_crystal_face.index_m_8 _definition.update 2025-10-20 _name.category_id exptl_crystal_face _name.object_id index_m_8 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -15340,7 +15105,6 @@ save_exptl_crystal_face.index_m_9 _definition.update 2025-10-20 _name.category_id exptl_crystal_face _name.object_id index_m_9 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -17142,7 +16906,6 @@ save_refln.index_m_1 _definition.update 2025-10-20 _name.category_id refln _name.object_id index_m_1 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -17163,7 +16926,6 @@ save_refln.index_m_2 _definition.update 2025-10-20 _name.category_id refln _name.object_id index_m_2 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -17184,7 +16946,6 @@ save_refln.index_m_3 _definition.update 2025-10-20 _name.category_id refln _name.object_id index_m_3 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -17205,7 +16966,6 @@ save_refln.index_m_4 _definition.update 2025-10-20 _name.category_id refln _name.object_id index_m_4 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -17226,7 +16986,6 @@ save_refln.index_m_5 _definition.update 2025-10-20 _name.category_id refln _name.object_id index_m_5 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -17247,7 +17006,6 @@ save_refln.index_m_6 _definition.update 2025-10-20 _name.category_id refln _name.object_id index_m_6 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -17268,7 +17026,6 @@ save_refln.index_m_7 _definition.update 2025-10-20 _name.category_id refln _name.object_id index_m_7 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -17289,7 +17046,6 @@ save_refln.index_m_8 _definition.update 2025-10-20 _name.category_id refln _name.object_id index_m_8 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -17309,7 +17065,6 @@ save_refln.index_m_9 _definition.update 2025-10-20 _name.category_id refln _name.object_id index_m_9 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -17398,7 +17153,6 @@ save_reflns.limit_index_m_1_max _definition.update 2025-10-20 _name.category_id reflns _name.object_id limit_index_m_1_max - _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_max}] @@ -17420,7 +17174,6 @@ save_reflns.limit_index_m_1_min _definition.update 2025-10-20 _name.category_id reflns _name.object_id limit_index_m_1_min - _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_min}] @@ -17442,7 +17195,6 @@ save_reflns.limit_index_m_2_max _definition.update 2025-10-20 _name.category_id reflns _name.object_id limit_index_m_2_max - _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_max}] @@ -17464,7 +17216,6 @@ save_reflns.limit_index_m_2_min _definition.update 2025-10-20 _name.category_id reflns _name.object_id limit_index_m_2_min - _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_min}] @@ -17486,7 +17237,6 @@ save_reflns.limit_index_m_3_max _definition.update 2025-10-20 _name.category_id reflns _name.object_id limit_index_m_3_max - _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_max}] @@ -17508,7 +17258,6 @@ save_reflns.limit_index_m_3_min _definition.update 2025-10-20 _name.category_id reflns _name.object_id limit_index_m_3_min - _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_min}] @@ -17530,7 +17279,6 @@ save_reflns.limit_index_m_4_max _definition.update 2025-10-20 _name.category_id reflns _name.object_id limit_index_m_4_max - _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_max}] @@ -17552,7 +17300,6 @@ save_reflns.limit_index_m_4_min _definition.update 2025-10-20 _name.category_id reflns _name.object_id limit_index_m_4_min - _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_min}] @@ -17574,7 +17321,6 @@ save_reflns.limit_index_m_5_max _definition.update 2025-10-20 _name.category_id reflns _name.object_id limit_index_m_5_max - _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_max}] @@ -17596,7 +17342,6 @@ save_reflns.limit_index_m_5_min _definition.update 2025-10-20 _name.category_id reflns _name.object_id limit_index_m_5_min - _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_min}] @@ -17618,7 +17363,6 @@ save_reflns.limit_index_m_6_max _definition.update 2025-10-20 _name.category_id reflns _name.object_id limit_index_m_6_max - _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_max}] @@ -17640,7 +17384,6 @@ save_reflns.limit_index_m_6_min _definition.update 2025-10-20 _name.category_id reflns _name.object_id limit_index_m_6_min - _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_min}] @@ -17662,7 +17405,6 @@ save_reflns.limit_index_m_7_max _definition.update 2025-10-20 _name.category_id reflns _name.object_id limit_index_m_7_max - _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_max}] @@ -17684,7 +17426,6 @@ save_reflns.limit_index_m_7_min _definition.update 2025-10-20 _name.category_id reflns _name.object_id limit_index_m_7_min - _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_min}] @@ -17706,7 +17447,6 @@ save_reflns.limit_index_m_8_max _definition.update 2025-10-20 _name.category_id reflns _name.object_id limit_index_m_8_max - _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_max}] @@ -17728,7 +17468,6 @@ save_reflns.limit_index_m_8_min _definition.update 2025-10-20 _name.category_id reflns _name.object_id limit_index_m_8_min - _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_min}] @@ -17749,7 +17488,6 @@ save_reflns.limit_index_m_9_max _definition.update 2025-10-20 _name.category_id reflns _name.object_id limit_index_m_9_max - _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_max}] @@ -17770,7 +17508,6 @@ save_reflns.limit_index_m_9_min _definition.update 2025-10-20 _name.category_id reflns _name.object_id limit_index_m_9_min - _type.source Derived _import.get [{'file':templ_attr.cif 'save':index_limit_min}] @@ -18197,7 +17934,6 @@ save_twin_refln.index_m_1 _definition.update 2025-10-20 _name.category_id twin_refln _name.object_id index_m_1 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -18218,7 +17954,6 @@ save_twin_refln.index_m_2 _definition.update 2025-10-20 _name.category_id twin_refln _name.object_id index_m_2 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -18239,7 +17974,6 @@ save_twin_refln.index_m_3 _definition.update 2025-10-20 _name.category_id twin_refln _name.object_id index_m_3 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -18260,7 +17994,6 @@ save_twin_refln.index_m_4 _definition.update 2025-10-20 _name.category_id twin_refln _name.object_id index_m_4 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -18281,7 +18014,6 @@ save_twin_refln.index_m_5 _definition.update 2025-10-20 _name.category_id twin_refln _name.object_id index_m_5 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -18302,7 +18034,6 @@ save_twin_refln.index_m_6 _definition.update 2025-10-20 _name.category_id twin_refln _name.object_id index_m_6 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -18323,7 +18054,6 @@ save_twin_refln.index_m_7 _definition.update 2025-10-20 _name.category_id twin_refln _name.object_id index_m_7 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -18344,7 +18074,6 @@ save_twin_refln.index_m_8 _definition.update 2025-10-20 _name.category_id twin_refln _name.object_id index_m_8 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] @@ -18364,7 +18093,6 @@ save_twin_refln.index_m_9 _definition.update 2025-10-20 _name.category_id twin_refln _name.object_id index_m_9 - _type.source Derived _import.get [{'file':templ_attr.cif 'save':ms_index}] From 06204f2660fb632c78602900235c8b094cbab125 Mon Sep 17 00:00:00 2001 From: "James.Hester" Date: Tue, 28 Oct 2025 14:57:09 +1100 Subject: [PATCH 07/25] Add missing _units.code and enumerations to match linked names. --- cif_ms.dic | 168 +++++++++++++++++++++++++++++++++++------------------ 1 file changed, 113 insertions(+), 55 deletions(-) diff --git a/cif_ms.dic b/cif_ms.dic index ae1d17c..ca3c8a5 100644 --- a/cif_ms.dic +++ b/cif_ms.dic @@ -24,7 +24,7 @@ data_CIF_MS _dictionary.formalism Modulated _dictionary.class Instance _dictionary.version 3.2.5 - _dictionary.date 2025-10-20 + _dictionary.date 2025-10-28 _dictionary.uri http://www.iucr.org/cif/dic/cif_ms.dic _dictionary.ddl_conformance 4.1.0 _dictionary.namespace ModStruct @@ -852,7 +852,7 @@ save_atom_site_anharmonic_adp_fourier.wave_vector_seq_id _definition.id '_atom_site_anharmonic_ADP_Fourier.wave_vector_seq_id' - _definition.update 2025-10-20 + _definition.update 2025-10-28 _description.text ; A numeric code identifying the wave vectors of the Fourier terms @@ -867,6 +867,8 @@ save_atom_site_anharmonic_adp_fourier.wave_vector_seq_id _type.source Related _type.container Single _type.contents Integer + _enumeration.range 0: + _units.code None save_ @@ -1310,7 +1312,7 @@ save_ save_atom_site_anharmonic_adp_legendre.order _definition.id '_atom_site_anharmonic_ADP_Legendre.order' - _definition.update 2024-05-02 + _definition.update 2025-10-28 _description.text ; The order of the Legendre polynomial. @@ -1322,6 +1324,7 @@ save_atom_site_anharmonic_adp_legendre.order _type.container Single _type.contents Integer _enumeration.range 0: + _units.code None save_ @@ -1747,7 +1750,7 @@ save_ save_atom_site_anharmonic_adp_xharm.order _definition.id '_atom_site_anharmonic_ADP_xharm.order' - _definition.update 2024-05-02 + _definition.update 2025-10-28 _description.text ; The order of each x-harmonic function. @@ -1759,6 +1762,7 @@ save_atom_site_anharmonic_adp_xharm.order _type.container Single _type.contents Integer _enumeration.range 0: + _units.code None save_ @@ -2087,7 +2091,7 @@ save_atom_site_displace_fourier.wave_vector_seq_id '_atom_site_displace_Fourier.wave_vector_seq_id' _alias.definition_id '_atom_site_displace_Fourier_wave_vector_seq_id' - _definition.update 2024-04-28 + _definition.update 2025-10-28 _description.text ; A numeric code identifying the wave vectors of the Fourier terms @@ -2104,6 +2108,8 @@ save_atom_site_displace_fourier.wave_vector_seq_id _type.source Related _type.container Single _type.contents Integer + _enumeration.range 0: + _units.code None save_ @@ -2761,7 +2767,7 @@ save_atom_site_displace_legendre.order _definition.id '_atom_site_displace_Legendre.order' _alias.definition_id '_jana_atom_site_displace_Legendre_param_order' - _definition.update 2024-08-06 + _definition.update 2025-10-28 _description.text ; The order of the Legendre polynomial. @@ -2773,6 +2779,7 @@ save_atom_site_displace_legendre.order _type.container Single _type.contents Integer _enumeration.range 1: + _units.code None save_ @@ -3814,7 +3821,7 @@ save_atom_site_displace_xharm.order _definition.id '_atom_site_displace_xharm.order' _alias.definition_id '_jana_atom_site_displace_XHarm_param_order' - _definition.update 2024-08-06 + _definition.update 2025-10-28 _description.text ; The order of each x-harmonic function, where 1, points to the @@ -3827,6 +3834,7 @@ save_atom_site_displace_xharm.order _type.container Single _type.contents Integer _enumeration.range 1: + _units.code None save_ @@ -4515,7 +4523,7 @@ save_ save_atom_site_fourier_wave_vector.q_coeff _definition.id '_atom_site_Fourier_wave_vector.q_coeff' - _definition.update 2025-10-20 + _definition.update 2025-10-28 _description.text ; The list of coefficients that express a given k as a linear combination @@ -4532,6 +4540,7 @@ save_atom_site_fourier_wave_vector.q_coeff _type.container Matrix _type.contents Integer _enumeration.default [0] + _units.code None loop_ _method.purpose @@ -4564,7 +4573,7 @@ save_atom_site_fourier_wave_vector.q_coeff_seq_id _definition.id '_atom_site_Fourier_wave_vector.q_coeff_seq_id' - _definition.update 2025-10-20 + _definition.update 2025-10-28 _description.text ; The list of numeric codes that identifies each independent wave vector @@ -4583,6 +4592,7 @@ save_atom_site_fourier_wave_vector.q_coeff_seq_id _type.container Matrix _type.contents Integer _enumeration.default [1] + _units.code None loop_ _method.purpose @@ -4615,7 +4625,7 @@ save_atom_site_fourier_wave_vector.seq_id _definition.id '_atom_site_Fourier_wave_vector.seq_id' _alias.definition_id '_atom_site_Fourier_wave_vector_seq_id' - _definition.update 2024-04-28 + _definition.update 2025-10-28 _description.text ; A numeric code identifying the wave vectors defined in @@ -4628,6 +4638,7 @@ save_atom_site_fourier_wave_vector.seq_id _type.container Single _type.contents Integer _enumeration.range 0: + _units.code None save_ @@ -4635,7 +4646,7 @@ save_atom_site_fourier_wave_vector.x _definition.id '_atom_site_Fourier_wave_vector.x' _alias.definition_id '_atom_site_Fourier_wave_vector_x' - _definition.update 2024-07-31 + _definition.update 2025-10-28 _description.text ; x component of a wave vector used in a Fourier series with @@ -4651,6 +4662,7 @@ save_atom_site_fourier_wave_vector.x _type.container Single _type.contents Real _enumeration.default 0.0 + _units.code None _method.purpose Evaluation _method.expression ; @@ -4664,7 +4676,7 @@ save_ save_atom_site_fourier_wave_vector.xyz _definition.id '_atom_site_Fourier_wave_vector.xyz' - _definition.update 2024-07-31 + _definition.update 2025-10-28 _description.text ; Components of a wave vector used in a Fourier series with @@ -4680,6 +4692,7 @@ save_atom_site_fourier_wave_vector.xyz _type.container Matrix _type.dimension '[3]' _type.contents Real + _units.code None _method.purpose Evaluation _method.expression ; @@ -4719,7 +4732,7 @@ save_atom_site_fourier_wave_vector.y _definition.id '_atom_site_Fourier_wave_vector.y' _alias.definition_id '_atom_site_Fourier_wave_vector_y' - _definition.update 2024-07-31 + _definition.update 2025-10-28 _description.text ; y component of a wave vector used in a Fourier series with @@ -4735,6 +4748,7 @@ save_atom_site_fourier_wave_vector.y _type.container Single _type.contents Real _enumeration.default 0.0 + _units.code None _method.purpose Evaluation _method.expression ; @@ -4749,7 +4763,7 @@ save_atom_site_fourier_wave_vector.z _definition.id '_atom_site_Fourier_wave_vector.z' _alias.definition_id '_atom_site_Fourier_wave_vector_z' - _definition.update 2024-07-31 + _definition.update 2025-10-28 _description.text ; z component of a wave vector used in a Fourier series with @@ -4765,6 +4779,7 @@ save_atom_site_fourier_wave_vector.z _type.container Single _type.contents Real _enumeration.default 0.0 + _units.code None _method.purpose Evaluation _method.expression ; @@ -4922,7 +4937,7 @@ save_atom_site_occ_crenel.ortho_eps _definition.id '_atom_site_occ_crenel.ortho_eps' _alias.definition_id '_jana_atom_site_crenel_ortho_func_eps' - _definition.update 2025-06-04 + _definition.update 2025-10-28 _description.text ; The set of harmonic functions used in the Fourier series describing the @@ -4949,6 +4964,7 @@ save_atom_site_occ_crenel.ortho_eps _type.container Single _type.contents Real _enumeration.default 0.95 + _units.code None save_ @@ -5132,7 +5148,7 @@ save_atom_site_occ_fourier.wave_vector_seq_id _definition.id '_atom_site_occ_Fourier.wave_vector_seq_id' _alias.definition_id '_atom_site_occ_Fourier_wave_vector_seq_id' - _definition.update 2024-04-28 + _definition.update 2025-10-28 _description.text ; A numeric code identifying the wave vectors of the Fourier terms @@ -5147,6 +5163,8 @@ save_atom_site_occ_fourier.wave_vector_seq_id _type.source Related _type.container Single _type.contents Integer + _enumeration.range 0: + _units.code None save_ @@ -5577,7 +5595,7 @@ save_atom_site_occ_legendre.order _definition.id '_atom_site_occ_Legendre.order' _alias.definition_id '_jana_atom_site_occ_Legendre_param_order' - _definition.update 2024-08-06 + _definition.update 2025-10-28 _description.text ; The order of the Legendre polynomial. @@ -5589,6 +5607,7 @@ save_atom_site_occ_legendre.order _type.container Single _type.contents Integer _enumeration.range 0: + _units.code None save_ @@ -5822,7 +5841,7 @@ save_atom_site_occ_xharm.order _definition.id '_atom_site_occ_xharm.order' _alias.definition_id '_jana_atom_site_occ_XHarm_param_order' - _definition.update 2024-08-06 + _definition.update 2025-10-28 _description.text ; The order of each x-harmonics function. @@ -5834,6 +5853,7 @@ save_atom_site_occ_xharm.order _type.container Single _type.contents Integer _enumeration.range 0: + _units.code None save_ @@ -6250,7 +6270,7 @@ save_atom_site_rot_fourier.wave_vector_seq_id _definition.id '_atom_site_rot_Fourier.wave_vector_seq_id' _alias.definition_id '_atom_site_rot_Fourier_wave_vector_seq_id' - _definition.update 2024-04-28 + _definition.update 2025-10-28 _description.text ; A numeric code identifying the wave vectors of the Fourier terms @@ -6265,6 +6285,8 @@ save_atom_site_rot_fourier.wave_vector_seq_id _type.source Related _type.container Single _type.contents Integer + _enumeration.range 0: + _units.code None save_ @@ -6919,7 +6941,7 @@ save_ save_atom_site_rot_legendre.order _definition.id '_atom_site_rot_Legendre.order' - _definition.update 2024-08-06 + _definition.update 2025-10-28 _description.text ; The order of the Legendre polynomial. @@ -6931,6 +6953,7 @@ save_atom_site_rot_legendre.order _type.container Single _type.contents Integer _enumeration.range 0: + _units.code None save_ @@ -7629,7 +7652,7 @@ save_ save_atom_site_rot_xharm.order _definition.id '_atom_site_rot_xharm.order' - _definition.update 2024-08-06 + _definition.update 2025-10-28 _description.text ; The order of each x-harmonic function. @@ -7641,6 +7664,7 @@ save_atom_site_rot_xharm.order _type.container Single _type.contents Integer _enumeration.range 0: + _units.code None save_ @@ -8023,7 +8047,7 @@ save_atom_site_u_fourier.wave_vector_seq_id _definition.id '_atom_site_U_Fourier.wave_vector_seq_id' _alias.definition_id '_atom_site_U_Fourier_wave_vector_seq_id' - _definition.update 2024-07-31 + _definition.update 2025-10-28 _description.text ; A numeric code identifying the wave vectors of the Fourier terms @@ -8038,6 +8062,8 @@ save_atom_site_u_fourier.wave_vector_seq_id _type.source Related _type.container Single _type.contents Integer + _enumeration.range 0: + _units.code None save_ @@ -8600,7 +8626,7 @@ save_atom_site_u_legendre.order _definition.id '_atom_site_U_Legendre.order' _alias.definition_id '_jana_atom_site_U_Legendre_param_order' - _definition.update 2024-08-06 + _definition.update 2025-10-28 _description.text ; The order of the Legendre polynomial. @@ -8612,6 +8638,7 @@ save_atom_site_u_legendre.order _type.container Single _type.contents Integer _enumeration.range 0: + _units.code None save_ @@ -9002,7 +9029,7 @@ save_atom_site_u_xharm.order _definition.id '_atom_site_U_xharm.order' _alias.definition_id '_jana_atom_site_U_XHarm_param_order' - _definition.update 2024-08-06 + _definition.update 2025-10-28 _description.text ; The order of each x-harmonic function. @@ -9014,6 +9041,7 @@ save_atom_site_u_xharm.order _type.container Single _type.contents Integer _enumeration.range 0: + _units.code None save_ @@ -9102,7 +9130,7 @@ save_ save_atom_sites_axes.matrix _definition.id '_atom_sites_axes.matrix' - _definition.update 2019-04-01 + _definition.update 2025-10-28 _description.text ; A 3x3 matrix, A, that relates the axes used to describe the atomic @@ -9123,13 +9151,14 @@ save_atom_sites_axes.matrix [1.0 0.0 0.0] [0.0 1.0 0.0] [0.0 0.0 1.0] ] + _units.code None save_ save_atom_sites_axes.matrix_seq_id _definition.id '_atom_sites_axes.matrix_seq_id' - _definition.update 2019-09-25 + _definition.update 2025-10-28 _description.text ; A numeric code to identify each transformation matrix given @@ -9142,6 +9171,7 @@ save_atom_sites_axes.matrix_seq_id _type.container Single _type.contents Integer _enumeration.range 0: + _units.code None save_ @@ -9712,7 +9742,7 @@ save_ save_atom_sites_ortho.coeff_cos_list _definition.id '_atom_sites_ortho.coeff_cos_list' - _definition.update 2019-04-01 + _definition.update 2025-10-28 _description.text ; The list of cosine components of an orthogonalized function @@ -9727,13 +9757,14 @@ save_atom_sites_ortho.coeff_cos_list _type.dimension '[]' _type.contents Real _enumeration.default [0.0] + _units.code None save_ save_atom_sites_ortho.coeff_sin_list _definition.id '_atom_sites_ortho.coeff_sin_list' - _definition.update 2019-04-01 + _definition.update 2025-10-28 _description.text ; The list of sine components of an orthogonalized function @@ -9748,6 +9779,7 @@ save_atom_sites_ortho.coeff_sin_list _type.dimension '[]' _type.contents Real _enumeration.default [0.0] + _units.code None save_ @@ -9773,7 +9805,7 @@ save_ save_atom_sites_ortho.wave_vector_seq_id_list _definition.id '_atom_sites_ortho.wave_vector_seq_id_list' - _definition.update 2019-09-25 + _definition.update 2025-10-28 _description.text ; A list of numeric codes that identifies the harmonics chosen for the @@ -9790,6 +9822,7 @@ save_atom_sites_ortho.wave_vector_seq_id_list _type.contents Integer _enumeration.range 0: _enumeration.default [0] + _units.code None save_ @@ -9890,7 +9923,7 @@ save_ save_cell.commen_supercell_matrix _definition.id '_cell.commen_supercell_matrix' - _definition.update 2025-10-20 + _definition.update 2025-10-28 _description.text ; For commensurately modulated structures the transformation, T, @@ -9912,6 +9945,7 @@ save_cell.commen_supercell_matrix _enumeration.default [ [1 0 0] [0 1 0] [0 0 1] ] + _units.code None _method.purpose Evaluation _method.expression ; @@ -9933,7 +9967,7 @@ save_cell.commen_supercell_matrix_1_1 _definition.id '_cell.commen_supercell_matrix_1_1' _alias.definition_id '_jana_cell_commen_supercell_matrix_1_1' - _definition.update 2025-10-20 + _definition.update 2025-10-28 _description.text ; Element of _cell.commen_supercell_matrix. @@ -9945,6 +9979,7 @@ save_cell.commen_supercell_matrix_1_1 _type.container Single _type.contents Integer _enumeration.default 1 + _units.code None _method.purpose Evaluation _method.expression ; @@ -9959,7 +9994,7 @@ save_cell.commen_supercell_matrix_1_2 _definition.id '_cell.commen_supercell_matrix_1_2' _alias.definition_id '_jana_cell_commen_supercell_matrix_1_2' - _definition.update 2025-10-20 + _definition.update 2025-10-28 _description.text ; Element of _cell.commen_supercell_matrix. @@ -9971,6 +10006,7 @@ save_cell.commen_supercell_matrix_1_2 _type.container Single _type.contents Integer _enumeration.default 0 + _units.code None _method.purpose Evaluation _method.expression ; @@ -9985,7 +10021,7 @@ save_cell.commen_supercell_matrix_1_3 _definition.id '_cell.commen_supercell_matrix_1_3' _alias.definition_id '_jana_cell_commen_supercell_matrix_1_3' - _definition.update 2025-10-20 + _definition.update 2025-10-28 _description.text ; Element of _cell.commen_supercell_matrix. @@ -9997,6 +10033,7 @@ save_cell.commen_supercell_matrix_1_3 _type.container Single _type.contents Integer _enumeration.default 0 + _units.code None _method.purpose Evaluation _method.expression ; @@ -10011,7 +10048,7 @@ save_cell.commen_supercell_matrix_2_1 _definition.id '_cell.commen_supercell_matrix_2_1' _alias.definition_id '_jana_cell_commen_supercell_matrix_2_1' - _definition.update 2025-10-20 + _definition.update 2025-10-28 _description.text ; Element of _cell.commen_supercell_matrix. @@ -10023,6 +10060,7 @@ save_cell.commen_supercell_matrix_2_1 _type.container Single _type.contents Integer _enumeration.default 0 + _units.code None _method.purpose Evaluation _method.expression ; @@ -10037,7 +10075,7 @@ save_cell.commen_supercell_matrix_2_2 _definition.id '_cell.commen_supercell_matrix_2_2' _alias.definition_id '_jana_cell_commen_supercell_matrix_2_2' - _definition.update 2025-10-20 + _definition.update 2025-10-28 _description.text ; Element of _cell.commen_supercell_matrix. @@ -10049,6 +10087,7 @@ save_cell.commen_supercell_matrix_2_2 _type.container Single _type.contents Integer _enumeration.default 1 + _units.code None _method.purpose Evaluation _method.expression ; @@ -10063,7 +10102,7 @@ save_cell.commen_supercell_matrix_2_3 _definition.id '_cell.commen_supercell_matrix_2_3' _alias.definition_id '_jana_cell_commen_supercell_matrix_2_3' - _definition.update 2025-10-20 + _definition.update 2025-10-28 _description.text ; Element of _cell.commen_supercell_matrix. @@ -10075,6 +10114,7 @@ save_cell.commen_supercell_matrix_2_3 _type.container Single _type.contents Integer _enumeration.default 0 + _units.code None _method.purpose Evaluation _method.expression ; @@ -10089,7 +10129,7 @@ save_cell.commen_supercell_matrix_3_1 _definition.id '_cell.commen_supercell_matrix_3_1' _alias.definition_id '_jana_cell_commen_supercell_matrix_3_1' - _definition.update 2025-10-20 + _definition.update 2025-10-28 _description.text ; Element of _cell.commen_supercell_matrix. @@ -10101,6 +10141,7 @@ save_cell.commen_supercell_matrix_3_1 _type.container Single _type.contents Integer _enumeration.default 0 + _units.code None _method.purpose Evaluation _method.expression ; @@ -10115,7 +10156,7 @@ save_cell.commen_supercell_matrix_3_2 _definition.id '_cell.commen_supercell_matrix_3_2' _alias.definition_id '_jana_cell_commen_supercell_matrix_3_2' - _definition.update 2025-10-20 + _definition.update 2025-10-28 _description.text ; Element of _cell.commen_supercell_matrix. @@ -10127,6 +10168,7 @@ save_cell.commen_supercell_matrix_3_2 _type.container Single _type.contents Integer _enumeration.default 0 + _units.code None _method.purpose Evaluation _method.expression ; @@ -10141,7 +10183,7 @@ save_cell.commen_supercell_matrix_3_3 _definition.id '_cell.commen_supercell_matrix_3_3' _alias.definition_id '_jana_cell_commen_supercell_matrix_3_3' - _definition.update 2025-10-20 + _definition.update 2025-10-28 _description.text ; Element of _cell.commen_supercell_matrix. @@ -10153,6 +10195,7 @@ save_cell.commen_supercell_matrix_3_3 _type.container Single _type.contents Integer _enumeration.default 1 + _units.code None _method.purpose Evaluation _method.expression ; @@ -10167,7 +10210,7 @@ save_cell.modulation_dimension _definition.id '_cell.modulation_dimension' _alias.definition_id '_cell_modulation_dimension' - _definition.update 2019-09-25 + _definition.update 2025-10-28 _description.text ; Number of additional reciprocal vectors needed to index the @@ -10181,6 +10224,7 @@ save_cell.modulation_dimension _type.container Single _type.contents Integer _enumeration.range 1:9 + _units.code None save_ @@ -10348,7 +10392,7 @@ save_ save_cell_subsystem.matrix_w _definition.id '_cell_subsystem.matrix_W' - _definition.update 2025-10-20 + _definition.update 2025-10-28 _description.text ; In the case of composites, for each subsystem the matrix W as @@ -10437,6 +10481,7 @@ save_cell_subsystem.matrix_w _type.source Derived _type.container Matrix _type.contents Real + _units.code None loop_ _method.purpose @@ -13377,7 +13422,7 @@ save_cell_subsystems.number _definition.id '_cell_subsystems.number' _alias.definition_id '_cell_subsystems_number' - _definition.update 2019-09-25 + _definition.update 2025-10-28 _description.text ; The number of subsystems used to define the structural model of @@ -13390,6 +13435,7 @@ save_cell_subsystems.number _type.container Single _type.contents Integer _enumeration.range 2: + _units.code None save_ @@ -13418,7 +13464,7 @@ save_cell_wave_vector.seq_id _definition.id '_cell_wave_vector.seq_id' _alias.definition_id '_cell_wave_vector_seq_id' - _definition.update 2019-09-25 + _definition.update 2025-10-28 _description.text ; A numeric code to identify each independent wave vector. These @@ -13434,6 +13480,7 @@ save_cell_wave_vector.seq_id _type.contents Integer _enumeration.range 1: _enumeration.default 1 + _units.code None save_ @@ -14050,7 +14097,7 @@ save_ save_diffrn_refln.index_m_list _definition.id '_diffrn_refln.index_m_list' - _definition.update 2025-10-20 + _definition.update 2025-10-28 _description.text ; Additional Miller indices needed to write the reciprocal vector @@ -14076,6 +14123,7 @@ save_diffrn_refln.index_m_list _type.source Derived _type.container Matrix _type.contents Integer + _units.code None loop_ _method.purpose @@ -14499,7 +14547,7 @@ save_ save_diffrn_reflns.limit_index_m_max_list _definition.id '_diffrn_reflns.limit_index_m_max_list' - _definition.update 2025-10-20 + _definition.update 2025-10-28 _description.text ; Maximum values of the additional Miller indices @@ -14514,6 +14562,7 @@ save_diffrn_reflns.limit_index_m_max_list _type.source Derived _type.container Matrix _type.contents Integer + _units.code None loop_ _method.purpose @@ -14546,7 +14595,7 @@ save_ save_diffrn_reflns.limit_index_m_min_list _definition.id '_diffrn_reflns.limit_index_m_min_list' - _definition.update 2025-10-20 + _definition.update 2025-10-28 _description.text ; Minimum values of the additional Miller indices @@ -14561,6 +14610,7 @@ save_diffrn_reflns.limit_index_m_min_list _type.source Derived _type.container Matrix _type.contents Integer + _units.code None loop_ _method.purpose @@ -14594,7 +14644,7 @@ save_diffrn_reflns.satellite_order_max _definition.id '_diffrn_reflns.satellite_order_max' _alias.definition_id '_diffrn_reflns_satellite_order_max' - _definition.update 2019-09-25 + _definition.update 2025-10-28 _description.text ; Maximum order of observed satellites. @@ -14606,6 +14656,7 @@ save_diffrn_reflns.satellite_order_max _type.container Single _type.contents Integer _enumeration.range 0: + _units.code None save_ @@ -14820,7 +14871,7 @@ save_ save_diffrn_standard_refln.index_m_list _definition.id '_diffrn_standard_refln.index_m_list' - _definition.update 2025-10-20 + _definition.update 2025-10-28 _description.text ; Additional Miller indices needed to write the reciprocal vectors @@ -14838,6 +14889,7 @@ save_diffrn_standard_refln.index_m_list _type.source Derived _type.container Matrix _type.contents Integer + _units.code None loop_ _method.purpose @@ -15121,7 +15173,7 @@ save_ save_exptl_crystal_face.index_m_list _definition.id '_exptl_crystal_face.index_m_list' - _definition.update 2025-10-20 + _definition.update 2025-10-28 _description.text ; Additional Miller indices of the crystal face associated with the @@ -15137,6 +15189,7 @@ save_exptl_crystal_face.index_m_list _type.source Derived _type.container Matrix _type.contents Integer + _units.code None loop_ _method.purpose @@ -17081,7 +17134,7 @@ save_ save_refln.index_m_list _definition.id '_refln.index_m_list' - _definition.update 2025-10-20 + _definition.update 2025-10-28 _description.text ; Additional Miller indices of a particular reflection in the basis @@ -17096,6 +17149,7 @@ save_refln.index_m_list _type.source Derived _type.container Matrix _type.contents Integer + _units.code None loop_ _method.purpose @@ -17525,7 +17579,7 @@ save_ save_reflns.limit_index_m_max_list _definition.id '_reflns.limit_index_m_max_list' - _definition.update 2025-10-20 + _definition.update 2025-10-28 _description.text ; Maximum of the additional Miller indices @@ -17541,6 +17595,7 @@ save_reflns.limit_index_m_max_list _type.source Derived _type.container Matrix _type.contents Integer + _units.code None loop_ _method.purpose @@ -17573,7 +17628,7 @@ save_ save_reflns.limit_index_m_min_list _definition.id '_reflns.limit_index_m_min_list' - _definition.update 2025-10-20 + _definition.update 2025-10-28 _description.text ; Minimum values of the additional Miller indices @@ -17589,6 +17644,7 @@ save_reflns.limit_index_m_min_list _type.source Derived _type.container Matrix _type.contents Integer + _units.code None loop_ _method.purpose @@ -17656,7 +17712,7 @@ save_superspace_group.it_number _definition.id '_superspace_group.IT_number' _alias.definition_id '_space_group_ssg_IT_number' - _definition.update 2025-06-04 + _definition.update 2025-10-28 _description.text ; Superspace-group number from International Tables for @@ -17673,6 +17729,7 @@ save_superspace_group.it_number _type.container Single _type.contents Real _enumeration.range 1.1: + _units.code None save_ @@ -18109,7 +18166,7 @@ save_ save_twin_refln.index_m_list _definition.id '_twin_refln.index_m_list' - _definition.update 2025-10-20 + _definition.update 2025-10-28 _description.text ; Additional Miller indices for the modulated twin component @@ -18125,6 +18182,7 @@ save_twin_refln.index_m_list _type.source Derived _type.container Matrix _type.contents Integer + _units.code None loop_ _method.purpose @@ -18493,7 +18551,7 @@ save_ 2024-12-12 Technical fixes (JRH) ; - 3.2.5 2025-06-04 + 3.2.5 2025-10-28 ; _SPECIAL_FUNC categories, replaced by: _DISPLACE_SAWTOOTH From 0994215fc2d832a260c57b9d9a77216fe1df81bb Mon Sep 17 00:00:00 2001 From: James Hester Date: Wed, 29 Oct 2025 10:42:12 +1100 Subject: [PATCH 08/25] Change CIF master files repository to jamesrhester This avoids cycling through the main repo while debugging the ms dic updates. --- .github/workflows/main.yml | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/.github/workflows/main.yml b/.github/workflows/main.yml index be199da..8965685 100644 --- a/.github/workflows/main.yml +++ b/.github/workflows/main.yml @@ -73,12 +73,13 @@ jobs: with: repository: jamesrhester/julia_cif_tools path: julia_cif_tools - +# Checkout local version of master files to enable parallel updating. +# Change this back to COMCIFS/cif_core after testing - name: Checkout CIF master files uses: actions/checkout@v4 with: - repository: COMCIFS/cif_core - path: cif_core + repository: jamesrhester/cif_core + ref: ms_fixes_nov25 - name: Diagnostics run: | ls -a From 84147a271afdd11fe2133b99f7cca484f1fd1537 Mon Sep 17 00:00:00 2001 From: James Hester Date: Wed, 29 Oct 2025 11:02:56 +1100 Subject: [PATCH 09/25] Fix checkout of local versions --- .github/workflows/main.yml | 16 +++++++++++----- 1 file changed, 11 insertions(+), 5 deletions(-) diff --git a/.github/workflows/main.yml b/.github/workflows/main.yml index 8965685..0b92c50 100644 --- a/.github/workflows/main.yml +++ b/.github/workflows/main.yml @@ -38,7 +38,14 @@ jobs: steps: - name: checkout uses: actions/checkout@v4 - + # Checkout local version of master files to enable parallel updating. + # Remove this after testing + - name: Checkout CIF master files + uses: actions/checkout@v4 + with: + repository: jamesrhester/cif_core + ref: ms_fixes_nov25 + path: cif-dictionaries/cif_core - name: check_ddlm uses: COMCIFS/dictionary_check_action@main id: ddlm_check @@ -73,13 +80,12 @@ jobs: with: repository: jamesrhester/julia_cif_tools path: julia_cif_tools -# Checkout local version of master files to enable parallel updating. -# Change this back to COMCIFS/cif_core after testing + - name: Checkout CIF master files uses: actions/checkout@v4 with: - repository: jamesrhester/cif_core - ref: ms_fixes_nov25 + repository: COMCIFS/cif_core + path: cif_core - name: Diagnostics run: | ls -a From a4c543c04df4fe27b307a353d0f75a91129bda03 Mon Sep 17 00:00:00 2001 From: "James.Hester" Date: Wed, 29 Oct 2025 13:53:35 +1100 Subject: [PATCH 10/25] Fix capitalisation of None in _units.code (should be lowercase) --- cif_ms.dic | 106 ++++++++++++++++++++++++++--------------------------- 1 file changed, 53 insertions(+), 53 deletions(-) diff --git a/cif_ms.dic b/cif_ms.dic index ca3c8a5..6da884d 100644 --- a/cif_ms.dic +++ b/cif_ms.dic @@ -868,7 +868,7 @@ save_atom_site_anharmonic_adp_fourier.wave_vector_seq_id _type.container Single _type.contents Integer _enumeration.range 0: - _units.code None + _units.code none save_ @@ -1324,7 +1324,7 @@ save_atom_site_anharmonic_adp_legendre.order _type.container Single _type.contents Integer _enumeration.range 0: - _units.code None + _units.code none save_ @@ -1762,7 +1762,7 @@ save_atom_site_anharmonic_adp_xharm.order _type.container Single _type.contents Integer _enumeration.range 0: - _units.code None + _units.code none save_ @@ -2109,7 +2109,7 @@ save_atom_site_displace_fourier.wave_vector_seq_id _type.container Single _type.contents Integer _enumeration.range 0: - _units.code None + _units.code none save_ @@ -2779,7 +2779,7 @@ save_atom_site_displace_legendre.order _type.container Single _type.contents Integer _enumeration.range 1: - _units.code None + _units.code none save_ @@ -3834,7 +3834,7 @@ save_atom_site_displace_xharm.order _type.container Single _type.contents Integer _enumeration.range 1: - _units.code None + _units.code none save_ @@ -4540,7 +4540,7 @@ save_atom_site_fourier_wave_vector.q_coeff _type.container Matrix _type.contents Integer _enumeration.default [0] - _units.code None + _units.code none loop_ _method.purpose @@ -4592,7 +4592,7 @@ save_atom_site_fourier_wave_vector.q_coeff_seq_id _type.container Matrix _type.contents Integer _enumeration.default [1] - _units.code None + _units.code none loop_ _method.purpose @@ -4638,7 +4638,7 @@ save_atom_site_fourier_wave_vector.seq_id _type.container Single _type.contents Integer _enumeration.range 0: - _units.code None + _units.code none save_ @@ -4662,7 +4662,7 @@ save_atom_site_fourier_wave_vector.x _type.container Single _type.contents Real _enumeration.default 0.0 - _units.code None + _units.code none _method.purpose Evaluation _method.expression ; @@ -4692,7 +4692,7 @@ save_atom_site_fourier_wave_vector.xyz _type.container Matrix _type.dimension '[3]' _type.contents Real - _units.code None + _units.code none _method.purpose Evaluation _method.expression ; @@ -4748,7 +4748,7 @@ save_atom_site_fourier_wave_vector.y _type.container Single _type.contents Real _enumeration.default 0.0 - _units.code None + _units.code none _method.purpose Evaluation _method.expression ; @@ -4779,7 +4779,7 @@ save_atom_site_fourier_wave_vector.z _type.container Single _type.contents Real _enumeration.default 0.0 - _units.code None + _units.code none _method.purpose Evaluation _method.expression ; @@ -4964,7 +4964,7 @@ save_atom_site_occ_crenel.ortho_eps _type.container Single _type.contents Real _enumeration.default 0.95 - _units.code None + _units.code none save_ @@ -5164,7 +5164,7 @@ save_atom_site_occ_fourier.wave_vector_seq_id _type.container Single _type.contents Integer _enumeration.range 0: - _units.code None + _units.code none save_ @@ -5607,7 +5607,7 @@ save_atom_site_occ_legendre.order _type.container Single _type.contents Integer _enumeration.range 0: - _units.code None + _units.code none save_ @@ -5853,7 +5853,7 @@ save_atom_site_occ_xharm.order _type.container Single _type.contents Integer _enumeration.range 0: - _units.code None + _units.code none save_ @@ -6286,7 +6286,7 @@ save_atom_site_rot_fourier.wave_vector_seq_id _type.container Single _type.contents Integer _enumeration.range 0: - _units.code None + _units.code none save_ @@ -6953,7 +6953,7 @@ save_atom_site_rot_legendre.order _type.container Single _type.contents Integer _enumeration.range 0: - _units.code None + _units.code none save_ @@ -7664,7 +7664,7 @@ save_atom_site_rot_xharm.order _type.container Single _type.contents Integer _enumeration.range 0: - _units.code None + _units.code none save_ @@ -8063,7 +8063,7 @@ save_atom_site_u_fourier.wave_vector_seq_id _type.container Single _type.contents Integer _enumeration.range 0: - _units.code None + _units.code none save_ @@ -8638,7 +8638,7 @@ save_atom_site_u_legendre.order _type.container Single _type.contents Integer _enumeration.range 0: - _units.code None + _units.code none save_ @@ -9041,7 +9041,7 @@ save_atom_site_u_xharm.order _type.container Single _type.contents Integer _enumeration.range 0: - _units.code None + _units.code none save_ @@ -9151,7 +9151,7 @@ save_atom_sites_axes.matrix [1.0 0.0 0.0] [0.0 1.0 0.0] [0.0 0.0 1.0] ] - _units.code None + _units.code none save_ @@ -9171,7 +9171,7 @@ save_atom_sites_axes.matrix_seq_id _type.container Single _type.contents Integer _enumeration.range 0: - _units.code None + _units.code none save_ @@ -9757,7 +9757,7 @@ save_atom_sites_ortho.coeff_cos_list _type.dimension '[]' _type.contents Real _enumeration.default [0.0] - _units.code None + _units.code none save_ @@ -9779,7 +9779,7 @@ save_atom_sites_ortho.coeff_sin_list _type.dimension '[]' _type.contents Real _enumeration.default [0.0] - _units.code None + _units.code none save_ @@ -9822,7 +9822,7 @@ save_atom_sites_ortho.wave_vector_seq_id_list _type.contents Integer _enumeration.range 0: _enumeration.default [0] - _units.code None + _units.code none save_ @@ -9945,7 +9945,7 @@ save_cell.commen_supercell_matrix _enumeration.default [ [1 0 0] [0 1 0] [0 0 1] ] - _units.code None + _units.code none _method.purpose Evaluation _method.expression ; @@ -9979,7 +9979,7 @@ save_cell.commen_supercell_matrix_1_1 _type.container Single _type.contents Integer _enumeration.default 1 - _units.code None + _units.code none _method.purpose Evaluation _method.expression ; @@ -10006,7 +10006,7 @@ save_cell.commen_supercell_matrix_1_2 _type.container Single _type.contents Integer _enumeration.default 0 - _units.code None + _units.code none _method.purpose Evaluation _method.expression ; @@ -10033,7 +10033,7 @@ save_cell.commen_supercell_matrix_1_3 _type.container Single _type.contents Integer _enumeration.default 0 - _units.code None + _units.code none _method.purpose Evaluation _method.expression ; @@ -10060,7 +10060,7 @@ save_cell.commen_supercell_matrix_2_1 _type.container Single _type.contents Integer _enumeration.default 0 - _units.code None + _units.code none _method.purpose Evaluation _method.expression ; @@ -10087,7 +10087,7 @@ save_cell.commen_supercell_matrix_2_2 _type.container Single _type.contents Integer _enumeration.default 1 - _units.code None + _units.code none _method.purpose Evaluation _method.expression ; @@ -10114,7 +10114,7 @@ save_cell.commen_supercell_matrix_2_3 _type.container Single _type.contents Integer _enumeration.default 0 - _units.code None + _units.code none _method.purpose Evaluation _method.expression ; @@ -10141,7 +10141,7 @@ save_cell.commen_supercell_matrix_3_1 _type.container Single _type.contents Integer _enumeration.default 0 - _units.code None + _units.code none _method.purpose Evaluation _method.expression ; @@ -10168,7 +10168,7 @@ save_cell.commen_supercell_matrix_3_2 _type.container Single _type.contents Integer _enumeration.default 0 - _units.code None + _units.code none _method.purpose Evaluation _method.expression ; @@ -10195,7 +10195,7 @@ save_cell.commen_supercell_matrix_3_3 _type.container Single _type.contents Integer _enumeration.default 1 - _units.code None + _units.code none _method.purpose Evaluation _method.expression ; @@ -10224,7 +10224,7 @@ save_cell.modulation_dimension _type.container Single _type.contents Integer _enumeration.range 1:9 - _units.code None + _units.code none save_ @@ -10481,7 +10481,7 @@ save_cell_subsystem.matrix_w _type.source Derived _type.container Matrix _type.contents Real - _units.code None + _units.code none loop_ _method.purpose @@ -13435,7 +13435,7 @@ save_cell_subsystems.number _type.container Single _type.contents Integer _enumeration.range 2: - _units.code None + _units.code none save_ @@ -13480,7 +13480,7 @@ save_cell_wave_vector.seq_id _type.contents Integer _enumeration.range 1: _enumeration.default 1 - _units.code None + _units.code none save_ @@ -14123,7 +14123,7 @@ save_diffrn_refln.index_m_list _type.source Derived _type.container Matrix _type.contents Integer - _units.code None + _units.code none loop_ _method.purpose @@ -14562,7 +14562,7 @@ save_diffrn_reflns.limit_index_m_max_list _type.source Derived _type.container Matrix _type.contents Integer - _units.code None + _units.code none loop_ _method.purpose @@ -14610,7 +14610,7 @@ save_diffrn_reflns.limit_index_m_min_list _type.source Derived _type.container Matrix _type.contents Integer - _units.code None + _units.code none loop_ _method.purpose @@ -14656,7 +14656,7 @@ save_diffrn_reflns.satellite_order_max _type.container Single _type.contents Integer _enumeration.range 0: - _units.code None + _units.code none save_ @@ -14889,7 +14889,7 @@ save_diffrn_standard_refln.index_m_list _type.source Derived _type.container Matrix _type.contents Integer - _units.code None + _units.code none loop_ _method.purpose @@ -15189,7 +15189,7 @@ save_exptl_crystal_face.index_m_list _type.source Derived _type.container Matrix _type.contents Integer - _units.code None + _units.code none loop_ _method.purpose @@ -17149,7 +17149,7 @@ save_refln.index_m_list _type.source Derived _type.container Matrix _type.contents Integer - _units.code None + _units.code none loop_ _method.purpose @@ -17595,7 +17595,7 @@ save_reflns.limit_index_m_max_list _type.source Derived _type.container Matrix _type.contents Integer - _units.code None + _units.code none loop_ _method.purpose @@ -17644,7 +17644,7 @@ save_reflns.limit_index_m_min_list _type.source Derived _type.container Matrix _type.contents Integer - _units.code None + _units.code none loop_ _method.purpose @@ -17729,7 +17729,7 @@ save_superspace_group.it_number _type.container Single _type.contents Real _enumeration.range 1.1: - _units.code None + _units.code none save_ @@ -18182,7 +18182,7 @@ save_twin_refln.index_m_list _type.source Derived _type.container Matrix _type.contents Integer - _units.code None + _units.code none loop_ _method.purpose From 6c894cf73017bfcf14d77bbdfec7510b5bcbc8c4 Mon Sep 17 00:00:00 2001 From: "James.Hester" Date: Wed, 29 Oct 2025 16:38:31 +1100 Subject: [PATCH 11/25] Add missing SU datanames. --- cif_ms.dic | 34 ++++++++++++++++++++++++++++++++++ 1 file changed, 34 insertions(+) diff --git a/cif_ms.dic b/cif_ms.dic index 6da884d..a3c0edd 100644 --- a/cif_ms.dic +++ b/cif_ms.dic @@ -5929,6 +5929,23 @@ save_atom_site_phason.coeff save_ +save_atom_site_phason.coeff_su + + _definition.id '_atom_site_phason.coeff_su' + _definition.update 2025-10-29 + _description.text +; + Standard uncertainty of _atom_site_phason.coeff. +; + _name.category_id atom_site_phason + _name.object_id coeff_su + _name.linked_item_id '_atom_site_phason.coeff' + _units.code none + + _import.get [{'file':templ_attr.cif 'save':general_su}] + +save_ + save_atom_site_phason.formula _definition.id '_atom_site_phason.formula' @@ -16904,6 +16921,23 @@ save_refine.ls_mod_overall_phason_coeff save_ +save_refine.ls_mod_overall_phason_coeff_su + + _definition.id '_refine.ls_mod_overall_phason_coeff_su' + _definition.update 2025-10-29 + _description.text +; + Standard uncertainty of _refine.ls_mod_overall_phason_coeff. +; + _name.category_id refine + _name.object_id ls_mod_overall_phason_coeff_su + _name.linked_item_id '_refine.ls_mod_overall_phason_coeff' + _units.code none + + _import.get [{'file':templ_attr.cif 'save':general_su}] + +save_ + save_refine.ls_mod_overall_phason_formula _definition.id '_refine.ls_mod_overall_phason_formula' From 947a27b99dc89102cd90c55f6a09f0b285e3fb9c Mon Sep 17 00:00:00 2001 From: "James.Hester" Date: Wed, 29 Oct 2025 16:56:58 +1100 Subject: [PATCH 12/25] More consistency fixes Changes to ensure definitions are internally consistent with related data names. --- cif_ms.dic | 10 ++++------ 1 file changed, 4 insertions(+), 6 deletions(-) diff --git a/cif_ms.dic b/cif_ms.dic index a3c0edd..1fb574f 100644 --- a/cif_ms.dic +++ b/cif_ms.dic @@ -3018,6 +3018,7 @@ save_atom_site_displace_ortho.coeff ; _name.category_id atom_site_displace_ortho _name.object_id coeff + _units.code none _import.get [{'file':templ_attr.cif 'save':general_mod_param}] @@ -4586,7 +4587,6 @@ save_atom_site_fourier_wave_vector.q_coeff_seq_id ; _name.category_id atom_site_Fourier_wave_vector _name.object_id q_coeff_seq_id - _name.linked_item_id '_cell_wave_vector.seq_id' _type.purpose Link _type.source Derived _type.container Matrix @@ -7720,7 +7720,7 @@ save_ATOM_SITE_ROT_ZIGZAG ; _name.category_id CIF_MS_HEAD _name.object_id ATOM_SITE_ROT_ZIGZAG - _category_key.name '_atom_site_displace_zigzag.atom_site_label' + _category_key.name '_atom_site_rot_zigzag.atom_site_label' save_ @@ -9242,8 +9242,8 @@ save_atom_sites_displace_fourier.axes_description loop_ _definition_replaced.id _definition_replaced.by - 1 '_atom_site_displace_Fourier.matrix_seq_id' - 2 '_atom_site_displace_Fourier.matrix' + 1 '_atom_sites_axes.matrix_seq_id' + 2 '_atom_sites_axes.matrix' 3 '_atom_sites_axes.transf_description' _alias.definition_id @@ -9831,13 +9831,11 @@ save_atom_sites_ortho.wave_vector_seq_id_list ; _name.category_id atom_sites_ortho _name.object_id wave_vector_seq_id_list - _name.linked_item_id '_atom_site_Fourier_wave_vector.seq_id' _type.purpose Link _type.source Related _type.container List _type.dimension '[]' _type.contents Integer - _enumeration.range 0: _enumeration.default [0] _units.code none From 250b80071d8d1e9bb76203d8e664bb0c464f41ea Mon Sep 17 00:00:00 2001 From: "James.Hester" Date: Wed, 29 Oct 2025 17:15:14 +1100 Subject: [PATCH 13/25] Fixed dates, changed purpose of previous 'Link' items. --- cif_ms.dic | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/cif_ms.dic b/cif_ms.dic index 1fb574f..39b70e4 100644 --- a/cif_ms.dic +++ b/cif_ms.dic @@ -24,7 +24,7 @@ data_CIF_MS _dictionary.formalism Modulated _dictionary.class Instance _dictionary.version 3.2.5 - _dictionary.date 2025-10-28 + _dictionary.date 2025-10-29 _dictionary.uri http://www.iucr.org/cif/dic/cif_ms.dic _dictionary.ddl_conformance 4.1.0 _dictionary.namespace ModStruct @@ -4587,7 +4587,7 @@ save_atom_site_fourier_wave_vector.q_coeff_seq_id ; _name.category_id atom_site_Fourier_wave_vector _name.object_id q_coeff_seq_id - _type.purpose Link + _type.purpose Number _type.source Derived _type.container Matrix _type.contents Integer @@ -9831,7 +9831,7 @@ save_atom_sites_ortho.wave_vector_seq_id_list ; _name.category_id atom_sites_ortho _name.object_id wave_vector_seq_id_list - _type.purpose Link + _type.purpose Number _type.source Related _type.container List _type.dimension '[]' @@ -18583,7 +18583,7 @@ save_ 2024-12-12 Technical fixes (JRH) ; - 3.2.5 2025-10-28 + 3.2.5 2025-10-29 ; _SPECIAL_FUNC categories, replaced by: _DISPLACE_SAWTOOTH From 1120596925be8835025dd6e39d7cff50f4af437d Mon Sep 17 00:00:00 2001 From: James Hester Date: Thu, 30 Oct 2025 09:40:51 +1100 Subject: [PATCH 14/25] Use local version of action for testing Make sure everything works together locally before doing a PR to main repo --- .github/workflows/main.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/main.yml b/.github/workflows/main.yml index 0b92c50..4619b01 100644 --- a/.github/workflows/main.yml +++ b/.github/workflows/main.yml @@ -47,7 +47,7 @@ jobs: ref: ms_fixes_nov25 path: cif-dictionaries/cif_core - name: check_ddlm - uses: COMCIFS/dictionary_check_action@main + uses: jamesrhester/dictionary_check_action@ms_dic_type_dimension id: ddlm_check layout: runs-on: ubuntu-latest From d18ee2f416e702c9ea5e015bb13777a8ca2c6c6a Mon Sep 17 00:00:00 2001 From: James Hester Date: Fri, 31 Oct 2025 12:47:54 +1100 Subject: [PATCH 15/25] Add dependent dictionaries to checkout cif_ms refers to multiblock and twinning dictionaries. --- .github/workflows/main.yml | 12 ++++++++++++ 1 file changed, 12 insertions(+) diff --git a/.github/workflows/main.yml b/.github/workflows/main.yml index 4619b01..33afed2 100644 --- a/.github/workflows/main.yml +++ b/.github/workflows/main.yml @@ -46,6 +46,18 @@ jobs: repository: jamesrhester/cif_core ref: ms_fixes_nov25 path: cif-dictionaries/cif_core + - name: Checkout multiblock files + uses: actions/checkout@v4 + with: + repository: COMCIFS/MultiBlock_Dictionary + ref: main + path: cif-dictionaries/multiblock + - name: Checkout Twinning dictionary + uses: actions/checkout@v4 + with: + repository: COMCIFS/Twinning_Dictionary + ref: master + path: cif-dictionaries/twinning - name: check_ddlm uses: jamesrhester/dictionary_check_action@ms_dic_type_dimension id: ddlm_check From 505e7154271b8791d17c57a0834f955631d5349f Mon Sep 17 00:00:00 2001 From: James Hester Date: Fri, 31 Oct 2025 12:53:30 +1100 Subject: [PATCH 16/25] Change branch reference from 'master' to 'main' --- .github/workflows/main.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/main.yml b/.github/workflows/main.yml index 33afed2..fba007e 100644 --- a/.github/workflows/main.yml +++ b/.github/workflows/main.yml @@ -56,7 +56,7 @@ jobs: uses: actions/checkout@v4 with: repository: COMCIFS/Twinning_Dictionary - ref: master + ref: main path: cif-dictionaries/twinning - name: check_ddlm uses: jamesrhester/dictionary_check_action@ms_dic_type_dimension From ac5aae870dbd65a7a6af0a5e1f18f457394a6b79 Mon Sep 17 00:00:00 2001 From: "James.Hester" Date: Fri, 31 Oct 2025 12:42:01 +1100 Subject: [PATCH 17/25] Change base dictionary to multiblock. The cif_ms redefines the CELL category as Looped, which causes child Set categories in core to create alerts. --- cif_ms.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_ms.dic b/cif_ms.dic index 39b70e4..a36a192 100644 --- a/cif_ms.dic +++ b/cif_ms.dic @@ -50,7 +50,7 @@ save_CIF_MS_HEAD _import.get [ - {'dupl':Ignore 'file':cif_core.dic 'mode':Full 'save':CIF_CORE_HEAD} + {'dupl':Ignore 'file':multi_block_core.dic 'mode':Full 'save':MULTIBLOCK_CORE} ] save_ From ceeb062beb3d4c89aaf1c28cd3e5e7f1168c74b7 Mon Sep 17 00:00:00 2001 From: "James.Hester" Date: Fri, 31 Oct 2025 14:31:31 +1100 Subject: [PATCH 18/25] Adjusted for multi-block dictionary atom_site and cell categories needed key data names adjusted. --- cif_ms.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_ms.dic b/cif_ms.dic index a36a192..76bec9f 100644 --- a/cif_ms.dic +++ b/cif_ms.dic @@ -18583,7 +18583,7 @@ save_ 2024-12-12 Technical fixes (JRH) ; - 3.2.5 2025-10-29 + 3.2.5 2025-10-31 ; _SPECIAL_FUNC categories, replaced by: _DISPLACE_SAWTOOTH From 7d24c3d4eed117068a41e8adb45dd43d5d397319 Mon Sep 17 00:00:00 2001 From: "James.Hester" Date: Fri, 31 Oct 2025 15:59:36 +1100 Subject: [PATCH 19/25] Adjusted cell and atom_site_aniso categories for multiblock --- cif_ms.dic | 27 ++++++++++++++++----------- 1 file changed, 16 insertions(+), 11 deletions(-) diff --git a/cif_ms.dic b/cif_ms.dic index 76bec9f..c7b1ff7 100644 --- a/cif_ms.dic +++ b/cif_ms.dic @@ -24,7 +24,7 @@ data_CIF_MS _dictionary.formalism Modulated _dictionary.class Instance _dictionary.version 3.2.5 - _dictionary.date 2025-10-29 + _dictionary.date 2025-10-31 _dictionary.uri http://www.iucr.org/cif/dic/cif_ms.dic _dictionary.ddl_conformance 4.1.0 _dictionary.namespace ModStruct @@ -60,17 +60,22 @@ save_ATOM_SITE _definition.id ATOM_SITE _definition.scope Category _definition.class Loop - _definition.update 2025-06-04 + _definition.update 2025-10-31 _description.text ; - The CATEGORY of data items used to describe atom site information - used in crystallographic structure studies. Items in this - dictionary enhance those in cif_core.cif to cover modulated - structures. + The CATEGORY of data items used to describe atom site information + used in crystallographic structure studies. Items in this + dictionary enhance those in cif_core.cif to cover modulated + structures. ; - _name.category_id CIF_MS_HEAD +; + _name.category_id ATOM _name.object_id ATOM_SITE - _category_key.name '_atom_site.label' + + loop_ + _category_key.name + '_atom_site.label' + '_atom_site.structure_id' save_ @@ -9894,8 +9899,8 @@ save_CELL _definition.id CELL _definition.scope Category - _definition.class Loop - _definition.update 2025-06-04 + _definition.class Set + _definition.update 2025-10-31 _description.text ; The category of data items used to describe the parameters of @@ -9904,7 +9909,7 @@ save_CELL ; _name.category_id CIF_MS_HEAD _name.object_id CELL - _category_key.name '_cell.diffrn_id' + _category_key.name '_cell.structure_id' _description_example.case ; #\#CIF_2.0 From 7dba6faec41c08282d0eea54f81901fafda99044 Mon Sep 17 00:00:00 2001 From: "James.Hester" Date: Fri, 31 Oct 2025 16:13:58 +1100 Subject: [PATCH 20/25] Fix stray semicolon --- cif_ms.dic | 1 - 1 file changed, 1 deletion(-) diff --git a/cif_ms.dic b/cif_ms.dic index c7b1ff7..4cd09fe 100644 --- a/cif_ms.dic +++ b/cif_ms.dic @@ -67,7 +67,6 @@ save_ATOM_SITE used in crystallographic structure studies. Items in this dictionary enhance those in cif_core.cif to cover modulated structures. -; ; _name.category_id ATOM _name.object_id ATOM_SITE From 3ce55e05200a7deadc8e043425c14a17c405426d Mon Sep 17 00:00:00 2001 From: "James.Hester" Date: Fri, 31 Oct 2025 17:15:55 +1100 Subject: [PATCH 21/25] Add twinning dictionary to imports --- cif_ms.dic | 1 + 1 file changed, 1 insertion(+) diff --git a/cif_ms.dic b/cif_ms.dic index 4cd09fe..92bd428 100644 --- a/cif_ms.dic +++ b/cif_ms.dic @@ -50,6 +50,7 @@ save_CIF_MS_HEAD _import.get [ + {'dupl':Ignore 'file':cif_twin.dic 'mode':Full 'save':TWIN_GROUP} {'dupl':Ignore 'file':multi_block_core.dic 'mode':Full 'save':MULTIBLOCK_CORE} ] From f82fb4d974e1130ad0d3c699c1924079a5483e82 Mon Sep 17 00:00:00 2001 From: "James.Hester" Date: Wed, 5 Nov 2025 11:58:13 +1100 Subject: [PATCH 22/25] Change order of imports The import logic resulted in the non-multi-block ATOM_SITE_ANISO definition being retained, as that was the result of the first import. --- cif_ms.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_ms.dic b/cif_ms.dic index 92bd428..6f584b8 100644 --- a/cif_ms.dic +++ b/cif_ms.dic @@ -50,8 +50,8 @@ save_CIF_MS_HEAD _import.get [ - {'dupl':Ignore 'file':cif_twin.dic 'mode':Full 'save':TWIN_GROUP} {'dupl':Ignore 'file':multi_block_core.dic 'mode':Full 'save':MULTIBLOCK_CORE} + {'dupl':Ignore 'file':cif_twin.dic 'mode':Full 'save':TWIN_GROUP} ] save_ From 48e21a562673ab1ba757056c284a4a523867478e Mon Sep 17 00:00:00 2001 From: "James.Hester" Date: Wed, 5 Nov 2025 12:47:17 +1100 Subject: [PATCH 23/25] Formatting fixes. --- cif_ms.dic | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/cif_ms.dic b/cif_ms.dic index 6f584b8..e3906f8 100644 --- a/cif_ms.dic +++ b/cif_ms.dic @@ -50,8 +50,9 @@ save_CIF_MS_HEAD _import.get [ - {'dupl':Ignore 'file':multi_block_core.dic 'mode':Full 'save':MULTIBLOCK_CORE} - {'dupl':Ignore 'file':cif_twin.dic 'mode':Full 'save':TWIN_GROUP} + {'dupl':Ignore 'file':multi_block_core.dic 'mode':Full + 'save':MULTIBLOCK_CORE} + {'dupl':Ignore 'file':cif_twin.dic 'mode':Full 'save':TWIN_GROUP} ] save_ From 8bc2b947915207f702de8f122afde74f58df46f6 Mon Sep 17 00:00:00 2001 From: James Hester Date: Thu, 6 Nov 2025 13:53:53 +1100 Subject: [PATCH 24/25] Revert to official ddlm checker A local version was used to explore fixes. --- .github/workflows/main.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/main.yml b/.github/workflows/main.yml index fba007e..b6d4df1 100644 --- a/.github/workflows/main.yml +++ b/.github/workflows/main.yml @@ -59,7 +59,7 @@ jobs: ref: main path: cif-dictionaries/twinning - name: check_ddlm - uses: jamesrhester/dictionary_check_action@ms_dic_type_dimension + uses: COMCIFS/dictionary_check_action@main id: ddlm_check layout: runs-on: ubuntu-latest From 538b07287d86e672afe6fc961cf564f17faea9d5 Mon Sep 17 00:00:00 2001 From: James Hester Date: Fri, 7 Nov 2025 09:46:20 +1100 Subject: [PATCH 25/25] Revert checking to use central core CIF Local changes were used while developing fixes. --- .github/workflows/main.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/main.yml b/.github/workflows/main.yml index b6d4df1..7253b83 100644 --- a/.github/workflows/main.yml +++ b/.github/workflows/main.yml @@ -43,8 +43,8 @@ jobs: - name: Checkout CIF master files uses: actions/checkout@v4 with: - repository: jamesrhester/cif_core - ref: ms_fixes_nov25 + repository: COMCIFS/cif_core + ref: master path: cif-dictionaries/cif_core - name: Checkout multiblock files uses: actions/checkout@v4