Article View: sci.techniques.xtallography
Article #42Generating LARGE Cartesian Lattices?
From: Uncle Al
Date: Tue, 15 Oct 2002 21:54
Date: Tue, 15 Oct 2002 21:54
39 lines
2704 bytes
2704 bytes
What Windows or Web software, given data from a *.CIF or equivalent file and a radius, would generate a LARGE lattice volume and output an *.XYZ or equivalent file of all its atom Cartesian coordinates? ATOMS is mighty fine http://millenia.cars.aps.anl.gov/cgi-bin/atoms/atoms.cgi but it cannot handle more than about 25,000 atoms in output I'd like to generate a 120-150 A radius Te sphere or larger and output an *.XYZ list of atom Cartesian coordinates. That would be 125,000 to 450,000 atoms or more. The data is simple, space group = #152 a,b = 4.456 A c = 5.921 A alpha, beta = 90 degrees gamma = 120 degrees unique coords = (-0.2636, 0, 1/3) R = 0.0332 Acta Cryst. C 45 941 (1989) ICSD 65692.CIF Does anybody know of any software that can do this in a Windows OS or Linux OS? Downloaded ATOMS bogs down. A program that sorts coordinates by radius before listing may be crippled in Windows' memory management. An unsorted list of Cartesian coordinates is entirely satisfactory. A larger block of coordinates (i.e., a 3-D repeated unit cell) containing the desired sphere as a wholly included subset is also OK. If anybody knows of a more recent, higher quality Te structure determination, I'd also like that reference! Modern equipment and software should do five decimal places with homoatomic heavy atoms. -- Uncle Al http://www.mazepath.com/uncleal/ (Toxic URL! Unsafe for children and most mammals) "Quis custodiet ipsos custodes?" The Net!
Technical Details
Message-ID:
<3DAC8E95.4E7ACFD1@hate.spam.net>Path:
arc1-ca.pugleaf.net!archiver1.google.com!news1.google.com!newsfeed.stanford.edu!news-spur1.maxwell.syr.edu!news.maxwell.syr.edu!newsfeed.icl.net!newsfeed.fjserv.net!proxad.net!proxad.net!news-hub.cableinet.net!blueyonder!newspeer1-gui.server.ntli.net!ntli.net!cox.net!p01!news2.west.cox.net.POSTED!53ab2750!not-for-mailShow Full Headers
Complete Article Headers
X-Google-Language: ENGLISH,ASCII-7-bit X-Google-Thread: fcf0b,b1027c29d7d8962b,start X-Google-Attributes: gidfcf0b,public X-Google-Thread: f804b,b1027c29d7d8962b,start X-Google-Attributes: gidf804b,public X-Google-ArrivalTime: 2002-10-15 14:54:45 PST Path: arc1-ca.pugleaf.net!archiver1.google.com!news1.google.com!newsfeed.stanford.edu!news-spur1.maxwell.syr.edu!news.maxwell.syr.edu!newsfeed.icl.net!newsfeed.fjserv.net!proxad.net!proxad.net!news-hub.cableinet.net!blueyonder!newspeer1-gui.server.ntli.net!ntli.net!cox.net!p01!news2.west.cox.net.POSTED!53ab2750!not-for-mail Message-ID: <3DAC8E95.4E7ACFD1@hate.spam.net> From: Uncle Al <UncleAl0@hate.spam.net> Organization: The Noble Krell X-Mailer: Mozilla 4.78 [en] (Win98; U) X-Accept-Language: en MIME-Version: 1.0 Newsgroups: sci.techniques.xtallography,bionet.xtallography Subject: Generating LARGE Cartesian Lattices? Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Lines: 39 Date: Tue, 15 Oct 2002 21:54:43 GMT NNTP-Posting-Host: 68.5.243.16 X-Complaints-To: abuse@cox.net X-Trace: news2.west.cox.net 1034718883 68.5.243.16 (Tue, 15 Oct 2002 17:54:43 EDT) NNTP-Posting-Date: Tue, 15 Oct 2002 17:54:43 EDT