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Fix errors in category examples #33

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Fix errors in category examples #33

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114e3b9
Add missing closing round bracket
vaitkus Nov 10, 2025
00b7577
Remove unnecesarry commas
vaitkus Nov 10, 2025
770209c
Remove extra '\' symbols
vaitkus Nov 10, 2025
d21a255
Rename atom site 'Sb' to 'Sb1' in the ATOM_SITE_ANHARMONIC_ADP example
vaitkus Nov 10, 2025
8a2f88f
Change update date
vaitkus Nov 10, 2025
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84 changes: 42 additions & 42 deletions cif_ms.dic
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Original file line number Diff line number Diff line change
Expand Up @@ -24,7 +24,7 @@ data_CIF_MS
_dictionary.formalism Modulated
_dictionary.class Instance
_dictionary.version 3.2.5
_dictionary.date 2025-10-31
_dictionary.date 2025-11-10
_dictionary.uri http://www.iucr.org/cif/dic/cif_ms.dic
_dictionary.ddl_conformance 4.1.0
_dictionary.namespace ModStruct
Expand Down Expand Up @@ -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 - - - -

Expand Down Expand Up @@ -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_
Expand Down Expand Up @@ -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_
Expand Down Expand Up @@ -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 - - - -

Expand Down Expand Up @@ -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 - - - -
Expand Down Expand Up @@ -18589,7 +18589,7 @@ save_
2024-12-12
Technical fixes (JRH)
;
3.2.5 2025-10-31
3.2.5 2025-11-10
;
_SPECIAL_FUNC categories, replaced by:
_DISPLACE_SAWTOOTH
Expand Down