From owner-chemistry@ccl.net Thu Jun 18 16:44:01 2015 From: "conor douglas parks coparks2012(_)gmail.com" To: CCL Subject: CCL: ice Ih and ice Ic .cif files in CCSD Message-Id: <-51453-150618164249-11819-mbsDk/pSSeJCx7PyT6urxA*server.ccl.net> X-Original-From: "conor douglas parks" Date: Thu, 18 Jun 2015 16:42:48 -0400 Sent to CCL by: "conor douglas parks" [coparks2012[*]gmail.com] Could anyone please tell me where I could find the the structure of cubic ice (ice Ic) as a .cif file? I have been searching the cambridge structural database using "H2O", "water", "dihyrogen oxide" and "ice" as search key words, but cannot find anything! I tried to ICSD, but the .cif files there dont seem to contain the hydrogens, which I am in need of. Conor From owner-chemistry@ccl.net Thu Jun 18 18:46:00 2015 From: "Kimberley Cousins KCousins a csusb.edu" To: CCL Subject: CCL: ice Ih and ice Ic .cif files in CCSD Message-Id: <-51454-150618183907-14985-y61vv+pQ8sfQ2u9ulwMnXw||server.ccl.net> X-Original-From: Kimberley Cousins Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Thu, 18 Jun 2015 22:39:01 +0000 MIME-Version: 1.0 Sent to CCL by: Kimberley Cousins [KCousins a csusb.edu] Water is not organic; I would not expect it in CCSD. Try: http://rruff.geo.arizona.edu/AMS/amcsd.php Kimberley R. Cousins Professor of Chemistry California State University, San Bernardino kcousins---csusb.edu ________________________________________ > From: owner-chemistry+kcousins==csusb.edu---ccl.net on behalf of conor douglas parks coparks2012(_)gmail.com Sent: Thursday, June 18, 2015 1:42 PM To: Kimberley Cousins Subject: CCL: ice Ih and ice Ic .cif files in CCSD Sent to CCL by: "conor douglas parks" [coparks2012[*]gmail.com] Could anyone please tell me where I could find the the structure of cubic ice (ice Ic) as a .cif file? I have been searching the cambridge structural database using "H2O", "water", "dihyrogen oxide" and "ice" as search key words, but cannot find anything! I tried to ICSD, but the .cif files there dont seem to contain the hydrogens, which I am in need of. Conorhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Thu Jun 18 23:24:01 2015 From: "Alavi, Saman Saman.Alavi*nrc-cnrc.gc.ca" To: CCL Subject: CCL: ice Ih and ice Ic .cif files in CCSD Message-Id: <-51455-150618232208-20509-r6xiknkCUhEj704ol+uRNA:+:server.ccl.net> X-Original-From: "Alavi, Saman" Content-Language: en-CA Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 18 Jun 2015 23:21:59 -0400 MIME-Version: 1.0 Sent to CCL by: "Alavi, Saman" [Saman.Alavi]^[nrc-cnrc.gc.ca] Hi Conor, The hydrogen atoms in ice phases (Ih and Ic) are disordered so even if you find the cif files, the hydrogen atoms with be given in positions between all O atoms with 0.5 occupancy. If you want one explicit orientation of the water hydrogen molecules in the Ih phase (among the virtually infinite possibilities), for the sake of simulations, you can see the paper by Hayward and Reimers: Unit cells for the simulation of hexagonal ice J. A. Hayward1 and J. R. Reimers1 J. Chem. Phys. 106, 1518 (1997); http://dx.doi.org/10.1063/1.473300 Their criteria for choosing the particular H orientations are described in detail in this paper. I am not aware of a similar paper for the Ic phase. cheers, Saman ________________________________________ > From: owner-chemistry+saman.alavi==nrc.ca^-^ccl.net [owner-chemistry+saman.alavi==nrc.ca^-^ccl.net] On Behalf Of conor douglas parks coparks2012(_)gmail.com [owner-chemistry^-^ccl.net] Sent: June 18, 2015 4:42 PM To: Alavi, Saman Subject: CCL: ice Ih and ice Ic .cif files in CCSD Sent to CCL by: "conor douglas parks" [coparks2012[*]gmail.com] Could anyone please tell me where I could find the the structure of cubic ice (ice Ic) as a .cif file? I have been searching the cambridge structural database using "H2O", "water", "dihyrogen oxide" and "ice" as search key words, but cannot find anything! I tried to ICSD, but the .cif files there dont seem to contain the hydrogens, which I am in need of. Conorhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt