{"id":8894,"date":"2021-09-20T13:31:47","date_gmt":"2021-09-20T12:31:47","guid":{"rendered":"https:\/\/senngroup.com\/?p=8894"},"modified":"2021-09-20T13:31:47","modified_gmt":"2021-09-20T12:31:47","slug":"sapa_paper","status":"publish","type":"post","link":"https:\/\/senngroup.com\/sapa_paper\/","title":{"rendered":"Symmetry-adapted pair distribution function analysis (SAPA): a novel approach to evaluating lattice dynamics and local distortions from total scattering data"},"content":{"rendered":"<p><a href=\"https:\/\/doi.org\/10.1107\/S1600576721008499\" target=\"_blank\" rel=\"noopener\">T. A. Bird, A. Herlihy and Mark S. Senn, J. Appl. Cryst. (2021). 54.<\/a><\/p>\n<p>A novel symmetry-adapted pair distribution function analysis (SAPA) method for extracting information on local distortions from pair distribution function data is introduced. The implementation of SAPA is demonstrated in the\u00a0<span class=\"it\"><i>TOPAS-Academic<\/i><\/span>\u00a0software using the freely available online software\u00a0<span class=\"it\"><i>ISODISTORT<\/i><\/span>, and scripts for converting the output from\u00a0<span class=\"it\"><i>ISODISTORT<\/i><\/span>\u00a0to a SAPA input file for\u00a0<span class=\"it\"><i>TOPAS<\/i><\/span>\u00a0are provided. Finally, two examples are provided to show how SAPA can evaluate the nature of both dynamic distortions in ScF<span class=\"inf\"><sub>3<\/sub><\/span>\u00a0and the distortions which act as an order parameter for the phase transitions in BaTiO<span class=\"inf\"><sub>3<\/sub><\/span>.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>T. A. Bird, A. Herlihy and Mark S. Senn, J. Appl. Cryst. (2021). 54. A novel symmetry-adapted pair distribution function analysis (SAPA) method for extracting information on local distortions from<br \/><a href=\"https:\/\/senngroup.com\/sapa_paper\/\" class=\"more\">Read more<\/a><\/p>\n","protected":false},"author":2,"featured_media":8895,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"_acf_changed":false,"footnotes":"","_links_to":"","_links_to_target":""},"categories":[72,64],"tags":[],"acf":[],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v22.4 - https:\/\/yoast.com\/wordpress\/plugins\/seo\/ -->\n<title>Symmetry-adapted pair distribution function analysis (SAPA): a novel approach to evaluating lattice dynamics and local distortions from total scattering data - SENN GROUP<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/senngroup.com\/sapa_paper\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Symmetry-adapted pair distribution function analysis (SAPA): a novel approach to evaluating lattice dynamics and local distortions from total scattering data - SENN GROUP\" \/>\n<meta property=\"og:description\" content=\"T. A. Bird, A. Herlihy and Mark S. Senn, J. Appl. Cryst. (2021). 54. 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A. Bird, A. Herlihy and Mark S. Senn, J. Appl. Cryst. (2021). 54. A novel symmetry-adapted pair distribution function analysis (SAPA) method for extracting information on local distortions fromRead more","og_url":"https:\/\/senngroup.com\/sapa_paper\/","og_site_name":"SENN GROUP","article_published_time":"2021-09-20T12:31:47+00:00","og_image":[{"width":2490,"height":1172,"url":"https:\/\/senngroup.com\/wp-content\/uploads\/2021\/09\/SAPA.png","type":"image\/png"}],"author":"Mark","twitter_card":"summary_large_image","twitter_misc":{"Written by":"Mark","Est. reading time":"1 minute"},"schema":{"@context":"https:\/\/schema.org","@graph":[{"@type":"Article","@id":"https:\/\/senngroup.com\/sapa_paper\/#article","isPartOf":{"@id":"https:\/\/senngroup.com\/sapa_paper\/"},"author":{"name":"Mark","@id":"https:\/\/senngroup.com\/#\/schema\/person\/56efbdd98406e419d0c1fb8d15561eda"},"headline":"Symmetry-adapted pair distribution function analysis (SAPA): a novel approach to evaluating lattice dynamics and local distortions from total scattering data","datePublished":"2021-09-20T12:31:47+00:00","dateModified":"2021-09-20T12:31:47+00:00","mainEntityOfPage":{"@id":"https:\/\/senngroup.com\/sapa_paper\/"},"wordCount":122,"publisher":{"@id":"https:\/\/senngroup.com\/#organization"},"image":{"@id":"https:\/\/senngroup.com\/sapa_paper\/#primaryimage"},"thumbnailUrl":"https:\/\/senngroup.com\/wp-content\/uploads\/2021\/09\/SAPA.png","articleSection":["Bird","Publications"],"inLanguage":"en-US"},{"@type":"WebPage","@id":"https:\/\/senngroup.com\/sapa_paper\/","url":"https:\/\/senngroup.com\/sapa_paper\/","name":"Symmetry-adapted pair distribution function analysis (SAPA): a novel approach to evaluating lattice dynamics and local distortions from total scattering data - 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