diff --git a/cif_ms.dic b/cif_ms.dic index e3906f8..489d3c5 100644 --- a/cif_ms.dic +++ b/cif_ms.dic @@ -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 @@ -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 - - - - @@ -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_ @@ -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 - - - - @@ -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 - - - - @@ -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