From 39770a86c76cef9cc476081d076288929e041060 Mon Sep 17 00:00:00 2001 From: Brian McMahon Date: Sun, 21 Sep 2025 03:01:09 +0100 Subject: [PATCH] Corrected the definition of a* in _atom_site.B_iso_or_equiv and similar --- templ_attr.cif | 11 +++++++---- 1 file changed, 7 insertions(+), 4 deletions(-) diff --git a/templ_attr.cif b/templ_attr.cif index f3e4972..0ad8c31 100644 --- a/templ_attr.cif +++ b/templ_attr.cif @@ -11,7 +11,7 @@ data_TEMPL_ATTR _dictionary.title TEMPL_ATTR _dictionary.class Template _dictionary.version 1.4.11 - _dictionary.date 2025-05-19 + _dictionary.date 2025-09-21 _dictionary.uri https://raw.githubusercontent.com/COMCIFS/cif_core/master/templ_attr.cif _dictionary.ddl_conformance 4.2.0 _description.text @@ -638,7 +638,7 @@ save_aniso_bij T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices - a* = the reciprocal-space cell lengths + a* = the reciprocals of the direct-space cell lengths The unique elements of the real symmetric matrix are entered by row. @@ -736,7 +736,7 @@ save_aniso_uij T = exp{ -2π^2^ sum~i~ [ sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices - a* = the reciprocal-space cell lengths + a* = the reciprocals of the direct-space cell lengths The unique elements of the real symmetric matrix are entered by row. @@ -1127,7 +1127,7 @@ save_display_colour Updated description of _site_symmetry. ; - 1.4.11 2025-05-19 + 1.4.11 2025-09-21 ; # Please update the date above and describe the change below until # ready for the next release @@ -1161,4 +1161,7 @@ save_display_colour Updated description of _site_symmetry. Added reference to cartn_matrix and fract_matrix. + + Corrected the definition of a* in save_aniso_bij and save_aniso_uij. + [bm, after Nespolo, M. (2024). J. Appl. Cryst. 57, 1733-1746] ;