From 981ea72827602a2c62a8170f66e6bf00e2175923 Mon Sep 17 00:00:00 2001 From: vaitkus Date: Mon, 10 Nov 2025 10:43:41 +0200 Subject: [PATCH 1/4] Add missing closing round bracket --- cif_ms.dic | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/cif_ms.dic b/cif_ms.dic index a5d6429..16661fc 100644 --- a/cif_ms.dic +++ b/cif_ms.dic @@ -5062,8 +5062,8 @@ save_ATOM_SITE_OCC_FOURIER 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 + 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_ @@ -5239,8 +5239,8 @@ save_ATOM_SITE_OCC_FOURIER_PARAM 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 + 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_ From 9c4b8550769672a1fec1f52a46910e90a9863b24 Mon Sep 17 00:00:00 2001 From: vaitkus Date: Mon, 10 Nov 2025 10:48:03 +0200 Subject: [PATCH 2/4] Remove unnecesarry commas --- cif_ms.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_ms.dic b/cif_ms.dic index 16661fc..2a7429e 100644 --- a/cif_ms.dic +++ b/cif_ms.dic @@ -6394,7 +6394,7 @@ save_ATOM_SITE_ROT_FOURIER_PARAM loop_ _cell_wave_vector.seq_id _cell_wave_vector.xyz - 1 [0,0.780(3),0] + 1 [0 0.780(3) 0] # - - - - data truncated for brevity - - - - From 9db4821eea11657ecb677c5fed54a1944651a958 Mon Sep 17 00:00:00 2001 From: vaitkus Date: Mon, 10 Nov 2025 11:05:23 +0200 Subject: [PATCH 3/4] Remove extra '\' symbols These symbols are valid within dREL code snippets, but not within CIF examples. --- cif_ms.dic | 40 ++++++++++++++++++++-------------------- 1 file changed, 20 insertions(+), 20 deletions(-) diff --git a/cif_ms.dic b/cif_ms.dic index 2a7429e..19ea299 100644 --- a/cif_ms.dic +++ b/cif_ms.dic @@ -10329,28 +10329,28 @@ save_CELL_SUBSYSTEM _cell_subsystem.description _cell_subsystem.matrix_W 1 '1-st subsystem: CoO3' - [[1 0 0 0 0 0 0 0 0 0 0] \ - [0 1 0 0 0 0 0 0 0 0 0] \ - [0 0 1 0 0 0 0 0 0 0 0] \ - [0 0 0 1 0 0 0 0 0 0 0] \ - [0 0 0 0 0 0 0 0 0 0 0] \ - [0 0 0 0 0 0 0 0 0 0 0] \ - [0 0 0 0 0 0 0 0 0 0 0] \ - [0 0 0 0 0 0 0 0 0 0 0] \ - [0 0 0 0 0 0 0 0 0 0 0] \ - [0 0 0 0 0 0 0 0 0 0 0] \ + [[1 0 0 0 0 0 0 0 0 0 0] + [0 1 0 0 0 0 0 0 0 0 0] + [0 0 1 0 0 0 0 0 0 0 0] + [0 0 0 1 0 0 0 0 0 0 0] + [0 0 0 0 0 0 0 0 0 0 0] + [0 0 0 0 0 0 0 0 0 0 0] + [0 0 0 0 0 0 0 0 0 0 0] + [0 0 0 0 0 0 0 0 0 0 0] + [0 0 0 0 0 0 0 0 0 0 0] + [0 0 0 0 0 0 0 0 0 0 0] [0 0 0 0 0 0 0 0 0 0 0]] 2 '2-nd subsystem: Sr' - [[1 0 0 0 0 0 0 0 0 0 0] \ - [0 1 0 0 0 0 0 0 0 0 0] \ - [0 0 0 1 0 0 0 0 0 0 0] \ - [0 0 1 0 0 0 0 0 0 0 0] \ - [0 0 0 0 0 0 0 0 0 0 0] \ - [0 0 0 0 0 0 0 0 0 0 0] \ - [0 0 0 0 0 0 0 0 0 0 0] \ - [0 0 0 0 0 0 0 0 0 0 0] \ - [0 0 0 0 0 0 0 0 0 0 0] \ - [0 0 0 0 0 0 0 0 0 0 0] \ + [[1 0 0 0 0 0 0 0 0 0 0] + [0 1 0 0 0 0 0 0 0 0 0] + [0 0 0 1 0 0 0 0 0 0 0] + [0 0 1 0 0 0 0 0 0 0 0] + [0 0 0 0 0 0 0 0 0 0 0] + [0 0 0 0 0 0 0 0 0 0 0] + [0 0 0 0 0 0 0 0 0 0 0] + [0 0 0 0 0 0 0 0 0 0 0] + [0 0 0 0 0 0 0 0 0 0 0] + [0 0 0 0 0 0 0 0 0 0 0] [0 0 0 0 0 0 0 0 0 0 0]] # - - - - data truncated for brevity - - - - From 52b364b14b5d5c1082e60e4a16e7fceee465f097 Mon Sep 17 00:00:00 2001 From: vaitkus Date: Mon, 10 Nov 2025 11:09:12 +0200 Subject: [PATCH 4/4] Rename atom site 'Sb' to 'Sb1' in the ATOM_SITE_ANHARMONIC_ADP example The site was renamed to match the atom site name in the ATOM_SITE loop --- cif_ms.dic | 30 +++++++++++++++--------------- 1 file changed, 15 insertions(+), 15 deletions(-) diff --git a/cif_ms.dic b/cif_ms.dic index 19ea299..ff29c4c 100644 --- a/cif_ms.dic +++ b/cif_ms.dic @@ -382,21 +382,21 @@ save_ATOM_SITE_ANHARMONIC_ADP _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) + Sb1 D1111 0.00057(8) + Sb1 D1112 0 + Sb1 D1113 0 + Sb1 D1122 0.0072(7) + Sb1 D1123 0 + Sb1 D1133 0.008(2) + Sb1 D1222 0 + Sb1 D1223 0 + Sb1 D1233 0 + Sb1 D1333 0 + Sb1 D2222 0.98(6) + Sb1 D2223 0 + Sb1 D2233 -0.82(9) + Sb1 D2333 0 + Sb1 D3333 0.24(12) # - - - - data truncated for brevity - - - -