JeongEunSuk, This message box appear when the data was imported into Athena, so use the Atoms.inp file with caution. ------------------- "F d -3 m" appears in the International Tables with multiple choices of origin. If the atoms list seems wrong, you should use a shift vector of: -0.125, -0.125, -0.125 ---------------------- ! This atoms input file was generated by Artemis 0.8.013 ! Atoms written by and copyright (c) Bruce Ravel, 1998-2001 title = Manganese Dicobalt Tetraoxide title = Mn Co2 O4 title = Co2 Mn1 O4 title = Gautier, J.L.;Barbato, S.;Brenet, J. title = Comptes Rendus Hebdomadaires des Seances de l`Academie des Sciences, title = Serie C, Sciences Chimiques (1966-) title = Ionic repartition in the manganese cobaltite space = f d -3 m a = 8.280 b = 8.280 c = 8.280 alpha = 90.0 beta = 90.0 gamma = 90.0 core = Co1 edge = K rmax = 9.1080 shift 0.00000 0.00000 0.00000 atoms ! elem x y z tag occ. Co 0.12500 0.12500 0.12500 Co1 0.66670 Mn 0.12500 0.12500 0.12500 Mn1 0.33330 Co 0.50000 0.50000 0.50000 Co2 0.66670 Mn 0.50000 0.50000 0.50000 Mn2 0.33330 O 0.26400 0.26400 0.26400 O1 1.00000 Dave ________________________________ From: ifeffit-bounces@millenia.cars.aps.anl.gov [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] On Behalf Of JeongEunSuk Sent: Wednesday, February 04, 2009 2:41 AM To: ifeffit Subject: [Ifeffit] Co2MnO4 atoms.inp files Hello all I want to get Co2MnO4 atoms.inp. I know that Co2MnO4 is a spinel structure, however I dont know the position of each atom in unit cell. If anyone knows that, please answer me... ________________________________ 페이지 이동없는 편리한 무제한 스크롤링 지금 라이브 검색을 체험해보세요. http://www.live.com/?scope=images