From 4fbe643932b33f14f7105101fc94b9e4210e851a Mon Sep 17 00:00:00 2001 From: "James.Hester" Date: Wed, 13 Sep 2023 16:31:29 +1000 Subject: [PATCH 1/5] Update references for magnetic space group information. --- cif_mag.dic | 72 +++++++++++++++++++++++++++-------------------------- 1 file changed, 37 insertions(+), 35 deletions(-) diff --git a/cif_mag.dic b/cif_mag.dic index d37e134..8b3f4d9 100644 --- a/cif_mag.dic +++ b/cif_mag.dic @@ -2631,11 +2631,9 @@ save_ save_space_group_magn.name_bns _definition.id '_space_group_magn.name_BNS' - _definition.update 2016-05-24 + _definition.update 2023-06-01 _description.text ; - See _space_group_magn_number_OG for a description of magnetic - space groups (MSGs). The Belov-Neronova-Smirnova (BNS) symbol for a MSG is based on the short Hermann-Mauguin space-group symbol of non-magnetic space group F for MSGs of types 1-3 or its subgroup D for MSGs of @@ -2651,14 +2649,14 @@ save_space_group_magn.name_bns point group of the MSG. The value of this subscript indicates the magnetic lattice of the MSG, and specifically indicates the translational part of the generator whose point part is the pure - time reversal. Note that OG and BNS symbols are identical for - MSGs of types 1-3, but differ substantially for MSGs of type 4. + time reversal. Analogous tags: symCIF:_space_group.name_H-M_ref Ref: 'Magnetic Group Tables' by D.B. Litvin at - http://www.iucr.org/publ/978-0-9553602-2-0. ISO-MAG tables of H.T. - Stokes and B.J. Campbell at http://iso.byu.edu. + http://www.iucr.org/publ/978-0-9553602-2-0. + Campbell et al., Acta Cryst. A78, 99–106 (2022). + ISO-MAG tables of H.T. Stokes and B.J. Campbell at http://iso.byu.edu. ; _name.category_id space_group_magn _name.object_id name_BNS @@ -2669,25 +2667,25 @@ save_space_group_magn.name_bns loop_ _description_example.case - "P 1" - "P 1 1'" - "P_S 1" - "P -1" - "P -1 1'" - "P -1'" - "P_2s -1" - "I a' -3 d'" + P1 + P11' + P_S1 + P-1 + P-11' + P-1' + P_S-1 + P_C2 + Ia'-3d' save_ save_space_group_magn.name_og _definition.id '_space_group_magn.name_OG' - _definition.update 2016-05-24 + _definition.update 2023-06-01 _description.text ; - See _space_group_magn.number_OG for more information on magnetic - space groups (MSGs). The Opechowski-Guccione (OG) symbol for an + The Opechowski-Guccione (OG) symbol for an MSG is based on the short Hermann-Mauguin space-group symbol of non-magnetic space group F. For a type-1 MSG, the OG symbol for the MSG is identical with the unprimed symbol of F. For a type-2 @@ -2703,14 +2701,14 @@ save_space_group_magn.name_og character of the symbol of a type-4 MSG, and communicates that a pure time-reversal element is included in the point group of the MSG. The value of this subscript indicates the magnetic lattice - of the MSG. Note that OG and BNS symbols are identical for MSGs - of types 1-3, but differ substantially for MSGs of type 4. + of the MSG. Analogous tags: symCIF:_space_group.name_H-M_ref Ref: 'Magnetic Group Tables' by D.B. Litvin at - http://www.iucr.org/publ/978-0-9553602-2-0. ISO-MAG tables of H.T. - Stokes and B.J. Campbell at http://iso.byu.edu. + http://www.iucr.org/publ/978-0-9553602-2-0. + Campbell et al., Acta Cryst. A78, 99–106 (2022). + ISO-MAG tables of H.T. Stokes and B.J. Campbell at http://iso.byu.edu. ; _name.category_id space_group_magn _name.object_id name_OG @@ -2721,25 +2719,25 @@ save_space_group_magn.name_og loop_ _description_example.case - "P 1" - "P 1 1'" - "P_S 1" - "P -1" - "P -1 1'" - "P -1'" - "P_2s -1" - "I a' -3' d'" + P1 + P11' + P_S1 + P-1 + P-11' + P-1' + P_2s-1 + C_P2 + Ia'-3'd' save_ save_space_group_magn.number_bns _definition.id '_space_group_magn.number_BNS' - _definition.update 2016-10-10 + _definition.update 2023-06-01 _description.text ; - See _space_group_magn.number_OG for a description of magnetic - space groups (MSGs). The Belov-Neronova-Smirnova (BNS) number for + The Belov-Neronova-Smirnova (BNS) number for an MSG is composed of two positive integers separated by a period. The first integer lies in the range [1-230] and indicates the non-magnetic space group F for MSGs of types 1-3 or the @@ -2758,8 +2756,10 @@ save_space_group_magn.number_bns Analogous tags: symCIF:_space_group.number_IT Ref: 'Magnetic Group Tables' by D.B. Litvin at - http://www.iucr.org/publ/978-0-9553602-2-0. ISO-MAG tables of H.T. - Stokes and B.J. Campbell at http://iso.byu.edu. + http://www.iucr.org/publ/978-0-9553602-2-0. + Belov, Neronova & Smirnova, Sov. Phys. Crystallogr. 2, 311–322 (1957). + Campbell et al., Acta Cryst. A78, 99–106 (2022). + ISO-MAG tables of H.T. Stokes and B.J. Campbell at http://iso.byu.edu. ; _name.category_id space_group_magn _name.object_id number_BNS @@ -2777,6 +2777,7 @@ save_space_group_magn.number_bns 2.5 2.6 2.7 + 3.6 230.149 save_ @@ -2875,6 +2876,7 @@ save_space_group_magn.point_group_number Ref: 'Magnetic Group Tables' by D.B. Litvin at http://www.iucr.org/publ/978-0-9553602-2-0 + Campbell et al., Acta Cryst. A78, 99–106 (2022). ; _name.category_id space_group_magn _name.object_id point_group_number From b7e1ff37fe0bd7039d783c4d069374b8212ae4ff Mon Sep 17 00:00:00 2001 From: James Hester Date: Fri, 1 Dec 2023 12:42:31 +1100 Subject: [PATCH 2/5] Provide alternative locations of same reference. Co-authored-by: Antanas Vaitkus --- cif_mag.dic | 2 ++ 1 file changed, 2 insertions(+) diff --git a/cif_mag.dic b/cif_mag.dic index 8b3f4d9..c490947 100644 --- a/cif_mag.dic +++ b/cif_mag.dic @@ -2656,6 +2656,8 @@ save_space_group_magn.name_bns Ref: 'Magnetic Group Tables' by D.B. Litvin at http://www.iucr.org/publ/978-0-9553602-2-0. Campbell et al., Acta Cryst. A78, 99–106 (2022). + https://doi.org/10.1107/S2053273321012912 + https://www.iucr.org/paper?ib5106 ISO-MAG tables of H.T. Stokes and B.J. Campbell at http://iso.byu.edu. ; _name.category_id space_group_magn From 522a6abe1864d6c2974ee7ef5e62732895e52d0e Mon Sep 17 00:00:00 2001 From: James Hester Date: Fri, 1 Dec 2023 12:42:53 +1100 Subject: [PATCH 3/5] Supply alternative locations for referenced paper. Co-authored-by: Antanas Vaitkus --- cif_mag.dic | 2 ++ 1 file changed, 2 insertions(+) diff --git a/cif_mag.dic b/cif_mag.dic index c490947..0d11f79 100644 --- a/cif_mag.dic +++ b/cif_mag.dic @@ -2710,6 +2710,8 @@ save_space_group_magn.name_og Ref: 'Magnetic Group Tables' by D.B. Litvin at http://www.iucr.org/publ/978-0-9553602-2-0. Campbell et al., Acta Cryst. A78, 99–106 (2022). + https://doi.org/10.1107/S2053273321012912 + https://www.iucr.org/paper?ib5106 ISO-MAG tables of H.T. Stokes and B.J. Campbell at http://iso.byu.edu. ; _name.category_id space_group_magn From 2d09cd34edc12b284d63b7b2583c7782b692e37a Mon Sep 17 00:00:00 2001 From: James Hester Date: Fri, 1 Dec 2023 12:43:14 +1100 Subject: [PATCH 4/5] Provide alternative locations of same reference. Co-authored-by: Antanas Vaitkus --- cif_mag.dic | 2 ++ 1 file changed, 2 insertions(+) diff --git a/cif_mag.dic b/cif_mag.dic index 0d11f79..a995258 100644 --- a/cif_mag.dic +++ b/cif_mag.dic @@ -2763,6 +2763,8 @@ save_space_group_magn.number_bns http://www.iucr.org/publ/978-0-9553602-2-0. Belov, Neronova & Smirnova, Sov. Phys. Crystallogr. 2, 311–322 (1957). Campbell et al., Acta Cryst. A78, 99–106 (2022). + https://doi.org/10.1107/S2053273321012912 + https://www.iucr.org/paper?ib5106 ISO-MAG tables of H.T. Stokes and B.J. Campbell at http://iso.byu.edu. ; _name.category_id space_group_magn From 1566a21a09e18fe4d638baa6786365e33391d465 Mon Sep 17 00:00:00 2001 From: James Hester Date: Fri, 1 Dec 2023 12:43:32 +1100 Subject: [PATCH 5/5] Provide alternative locations of same reference. Co-authored-by: Antanas Vaitkus --- cif_mag.dic | 2 ++ 1 file changed, 2 insertions(+) diff --git a/cif_mag.dic b/cif_mag.dic index a995258..6e92616 100644 --- a/cif_mag.dic +++ b/cif_mag.dic @@ -2883,6 +2883,8 @@ save_space_group_magn.point_group_number Ref: 'Magnetic Group Tables' by D.B. Litvin at http://www.iucr.org/publ/978-0-9553602-2-0 Campbell et al., Acta Cryst. A78, 99–106 (2022). + https://doi.org/10.1107/S2053273321012912 + https://www.iucr.org/paper?ib5106 ; _name.category_id space_group_magn _name.object_id point_group_number