From 1c898c69069ef025cd863e9b6c72c36c56bbd719 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Saulius=20Gra=C5=BEulis?= Date: Mon, 3 Jul 2023 16:16:45 +0300 Subject: [PATCH 1/2] Update optimade.rst Co-authored-by: Rickard Armiento --- optimade.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/optimade.rst b/optimade.rst index a1805c397..2ffadc656 100644 --- a/optimade.rst +++ b/optimade.rst @@ -2774,7 +2774,7 @@ lattice\_vectors - :val:`[[4.0,0.0,0.0],[0.0,4.0,0.0],[0.0,1.0,4.0]]` represents a cell, where the first vector is :val:`(4, 0, 0)`, i.e., a vector aligned along the :val:`x` axis of length 4 Å; the second vector is :val:`(0, 4, 0)`; and the third vector is :val:`(0, 1, 4)`. space\_group\_symmetry\_operations\_xyz -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - **Description**: a list of symmetry operations given as general position x, y and z coordinates in algebraic form. Each symmetry operation is described by a string that gives that symmetry operation in Jones' faithful representation (Bradley & Cracknell, 1972: pp. 35-37), adapted for computer string notation. From 6dd707d3cdf84159019e827662f50e217f58f0c7 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Saulius=20Gra=C5=BEulis?= Date: Mon, 3 Jul 2023 16:17:35 +0300 Subject: [PATCH 2/2] Update optimade.rst Co-authored-by: Rickard Armiento --- optimade.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/optimade.rst b/optimade.rst index 2ffadc656..e570289dc 100644 --- a/optimade.rst +++ b/optimade.rst @@ -2849,7 +2849,7 @@ space\_group\_symbol\_hall IUCr (2001). International Tables for Crystallography vol. B. Reciprocal Space. Ed. U. Shmueli. 2-nd edition. Dordrecht/Boston/London, Kluwer Academic Publishers. space\_group\_symbol\_hermann\_mauguin -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - **Description** A human- and machine-readable string containing the short Hermann-Mauguin (H-M) symbol which specifies the space group of the structure in the response. The H-M symbols SHOULD be given as specified in the International Tables for Crystallography vol. A (IUCr, 2005), Table 4.3.2.1.