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--></style></head><body lang=EN-US link="#0563C1" vlink="#954F72" style='word-wrap:break-word'><div class=WordSection1><p class=MsoNormal><span class=DefaultFontHxMailStyle>Dear GSAS-II users,<o:p></o:p></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><o:p> </o:p></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle>I am currently doing Rietveld refinements at intercalated FeSe sample data from a synchrotron on series of temperatures (from 20 K to 150 K) and I want to calculate the bond distances between Fe-Se, the angle between Se-Fe-Se, and the distance between Fe-Fe across the temperatures.<o:p></o:p></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><o:p> </o:p></span></p><ul style='margin-top:0in' type=disc><li class=MsoListParagraph style='margin-left:0in;mso-list:l0 level1 lfo1'><span class=DefaultFontHxMailStyle>If I perform a sequential refinement I can calculate the bond distances of Fe-Se, the angle Se-Fe-Se, but not the distance between Fe-Fe. Is there any way to extract this information from GSAS-II? Or does GSAS-II calculate only bond-connected atomic distances?<o:p></o:p></span></li></ul><p class=MsoListParagraph><span class=DefaultFontHxMailStyle><o:p> </o:p></span></p><ul style='margin-top:0in' type=disc><li class=MsoListParagraph style='margin-left:0in;mso-list:l0 level1 lfo1'><span class=DefaultFontHxMailStyle>If I perform individual refinements for each temperature, I use the Compute/Save distances and angles from GSAS-II file menu, but in the created file, information about angles is not included. Is there another way to calculate angles at an individual temperature refinement?<o:p></o:p></span></li></ul><p class=MsoNormal><span class=DefaultFontHxMailStyle><o:p> </o:p></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><o:p> </o:p></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle>Thank you in advance.<o:p></o:p></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><o:p> </o:p></span></p><p class=MsoNormal>Best regards,<o:p></o:p></p><p class=MsoNormal>KAITATZI Myrsini<o:p></o:p></p><p class=MsoNormal><span style='font-size:10.0pt;color:black'>----------------------------------------------------------<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:10.0pt;color:black'>PhD Candidate,<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:10.0pt;color:black'>Institute of Electronic Structure and Laser (IESL),<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:10.0pt;color:black'>Foundation for Research and Technology - Hellas (FORTH),<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:10.0pt;color:black'>100 Nikolaou Plastira str, Vassilika Vouton,<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:10.0pt;color:black'>700 13 Heraklion, Crete,<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:10.0pt;color:black'>GREECE<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:10.0pt;color:black'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:10.0pt;color:black'>Office Phone (+30) 2810 391874 <o:p></o:p></span></p><p class=MsoNormal><span style='font-size:10.0pt;color:black'>Lab Phone (+30) 2810 391349<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:10.0pt;color:black'>Mobile (+30) 6945084322<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:10.0pt;color:black'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:10.0pt;color:black'><a href="https://www.iesl.forth.gr/en/research/magnetic-materials"><span style='color:blue'>Quantum Materials & Magnetism Lab</span></a></span><u><span style='color:blue'><o:p></o:p></span></u></p><p class=MsoNormal><span style='font-size:10.0pt;color:black'>----------------------------------------------------------</span><span style='color:black'><o:p></o:p></span></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><o:p> </o:p></span></p></div></body></html>