Journal of Applied Crystallography最新文献_第8页

Symmetry groups of the Batak basketweave patterns 巴塔克编织图案的对称组

IF 5.2 3区材料科学

Journal of Applied Crystallography Pub Date : 2024-11-22 DOI: 10.1107/S1600576724009993

Ma. Louise Antonette De Las Peñas, Agnes Garciano, Debbie Marie Verzosa, Mark Tomenes

{"title":"Symmetry groups of the Batak basketweave patterns","authors":"Ma. Louise Antonette De Las Peñas, Agnes Garciano, Debbie Marie Verzosa, Mark Tomenes","doi":"10.1107/S1600576724009993","DOIUrl":"https://doi.org/10.1107/S1600576724009993","url":null,"abstract":"Layer groups are three-dimensional crystallographic groups that have translational symmetries in two dimensions. This paper discusses the layer group symmetries of the patterns arising from two-way twofold weaves found in the baskets, trays and mats of the Batak, an indigenous community in the Philippines. This study reports 44 distinct Batak weave patterns, culled from existing studies on Batak basketry; from museums, exhibits and social enterprises focusing on Batak products in the Philippines; and from a two-day visit to a Batak community in Palawan. The method used in this study to determine the symmetry group of a two-way twofold weave was to first codify the weave by means of a design, which is a 2-coloring of a regular tiling by squares where a tile is colored one of two colors, depending on whether a weft is over a warp or vice versa in the corresponding weave. Next, the side-preserving and side-reversing symmetries of the weave were derived from the color symmetry group structure of its corresponding design. The symmetry groups found are of 15 layer group types, out of the 80 layer groups known in crystallography.","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"57 6","pages":"1896-1906"},"PeriodicalIF":5.2,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142764462","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

IF 5.2 3区材料科学

Journal of Applied Crystallography Pub Date : 2024-11-22

引用次数: 0

IF 5.2 3区材料科学

Journal of Applied Crystallography Pub Date : 2024-11-22

引用次数: 0

Towards expansion of the MATTS data bank with heavier elements: the influence of the wavefunction basis set on the multipole model derived from the wavefunction 面向重元素MATTS数据库的扩展：波函数基集对由波函数导出的多极模型的影响

IF 5.2 3区材料科学

Journal of Applied Crystallography Pub Date : 2024-11-17 DOI: 10.1107/S1600576724009841

Vladislav Ignat'ev, Paulina Maria Dominiak

{"title":"Towards expansion of the MATTS data bank with heavier elements: the influence of the wavefunction basis set on the multipole model derived from the wavefunction","authors":"Vladislav Ignat'ev, Paulina Maria Dominiak","doi":"10.1107/S1600576724009841","DOIUrl":"https://doi.org/10.1107/S1600576724009841","url":null,"abstract":"The MATTS (multipolar atom types from theory and statistical clustering) data bank is an advanced tool for crystal structure refinement and properties analysis. It applies a multipole model (MM), which describes the asphericity of the atomic electron density and helps to interpret X-ray or electron diffraction data better than approaches based on the spherical atoms approximation. The generation of MATTS data involves density functional theory calculations, and until recently we used the B3LYP/6-31G** level of theory for this stage. However, it was not so clear how the wavefunction level of theory, especially the basis set used, influenced the resulting MM. This study investigates the influence of the wavefunction basis set on the resulting MM from a charge density point of view. For this purpose, we used charge density related properties, such as correlation of electrostatic potentials, atomic electron populations and average electrostatic potential values. The complex analysis reveals that, within the framework of MATTS data generation, the size of the basis set used has the most significant impact on the MM's charge density quality, and switching from double- to triple-zeta basis sets helps notably improve the charge density related properties. This research sets the foundation for the creation of a new version of the MATTS data bank, which will be expanded to include atom types for elements heavier than Kr and selected metal complexes important for biological systems.","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"57 6","pages":"1884-1895"},"PeriodicalIF":5.2,"publicationDate":"2024-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142764420","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Verification of a method for determining the degree of crystallinity using experimental and computer-generated powder diffraction patterns. Corrigendum 用实验和计算机生成的粉末衍射图确定结晶度的方法的验证。应改正的错误

IF 5.2 3区材料科学

Journal of Applied Crystallography Pub Date : 2024-11-17 DOI: 10.1107/S1600576724010823

Hideo Toraya

引用次数: 0

IF 5.2 3区材料科学

Journal of Applied Crystallography Pub Date : 2024-11-17

引用次数: 0

Determination of the degree of crystallinity of polyphenylene sulfide composited with crystalline and non-crystalline fillers by applying the direct derivation method. Corrigendum 用直接推导法测定结晶和非结晶填料复合聚苯硫醚的结晶度。应改正的错误

IF 5.2 3区材料科学

Journal of Applied Crystallography Pub Date : 2024-11-17 DOI: 10.1107/S1600576724010811