Steven, Sorry for the duplicate....I sent the previous message as HTML (shame on me) beta-Ga2O3 files are attached. I attached the CIF (crystallographic information file) and an Artemis project that has the FEFF.inp inside it. CIF files can be opened directly in Artemis by choosing the File option, Import ATOMS files, and then select *.CIF in drop down box. If you need just the FEFF.inp for another purpose you can just cut it out of Artemis project and paste it to a text file. Dave Barton -------------------------- Dear all, Does anyone out there, by any chance, have feff data or .inp file of Gallium oxide (any of GaO, Ga2O, and Ga2O3)? I tried to create an .inp file but it was out of my ability. If somebody has one or can give me an information where or how to get, I will do appreciate it. Thank you. Steven Steven Sangyun Lim Associate Research Scientist Dept. of Chem. Eng., Yale University Tel : 203-432-4365
Dear (priviledged) Ifeffit users, Do any of you have crystal data (.cif or .inp) regarding NiO? I thank you all in advance. Best regards, Hugo Carabineiro Centro de Engenharia Biológica e Química Instituto Superior Técnico, Lisboa
On Wednesday 22 June 2005 18:26, pcl44474@mail.ist.utl.pt wrote:
Do any of you have crystal data (.cif or .inp) regarding NiO? I thank you all in advance.
Hugo, The database of input data for Atoms is often a good place to start. In this case, it would seem to be a superb place to start. http://cars9.uchicago.edu/~newville/adb/search.html B -- Bruce Ravel ----------------------------------- bravel@anl.gov -or- ravel@phys.washington.edu Environmental Research Division, Building 203, Room E-165 Argonne National Laboratory phone: (1) 630 252 5033 Argonne IL 60439, USA fax: (1) 630 252 9793 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/
For those of you who need this kind of information a lot, particularly if you're at an institution that doesn't subscribe to key journals (e.g. Acta Cryst.), I've found the Inorganic Crystal Structure Database to be a very good investment. They've taken every published inorganic structure and put it on a CD for 350 Euro for a personal license (they'd like you to get a yearly subscription, but I find that for my purposes most of the structures I need were published decades ago). There's a radnomly selected subset of 4% of their database on the web which is free...even if you don't want to pay, sometimes you can get lucky there. So yes, by all means check (and contribute to!) Matt's archive. The archive, after all, is already in the form of .inp files, which the ICSD of course is not. But if you want to have every structure on hand quickly, ICSD is worth checking out. And no, I don't have any financial or other connection with the publishers... --Scott Calvin Sarah Lawrence College At 07:44 AM 6/23/2005 -0500, you wrote:
On Wednesday 22 June 2005 18:26, pcl44474@mail.ist.utl.pt wrote:
Do any of you have crystal data (.cif or .inp) regarding NiO? I thank you all in advance.
Hugo,
The database of input data for Atoms is often a good place to start. In this case, it would seem to be a superb place to start.
participants (4)
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Barton, David (DG) -
Bruce Ravel -
pcl44474＠mail.ist.utl.pt -
Scott Calvin