CCL: ice Ih and ice Ic .cif files in CCSD

 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