October 2009 : PCOD and P2D2 update (see
the complete list) with inorganic compounds (silicates, phosphates,
sulfates of Al, Ti, V, Ga, Nb, Zr, zeolites, fluorides, etc) predicted
- or enumerated - mainly by ZEFSA
II (898.707 SiO2 entries) or by GRINSP
(163.520 entries), or by other programs.
March 2008 : P2D2 update (Predicted
Powder Diffraction Database)
More than 100,000 entries
Running with EVA (Bruker)
March 2008 : Massive PCOD update
More than 40,000 entries added.
More than 100,000 total in PCOD.
March 2008 :
Appl. Cryst. (2008). 41, 471-475
A cyberenvironment for crystallography and materials science and an
integrated user interface to the Crystallography Open Database and Predicted
Crystallography Open Database, J. R. Fennick, J. B. Keith, R. H. Leonard,
T. N. Truong and J. P. Lewis
February 2007 : Creation of the P2D2
; Predicted Powder Diffraction Database
61015 entries - search-match possible with the EVA Bruker software
February 2007 : Massive PCOD update
58500 entries added.
61132 total in PCOD.
April 2006 : PCOD update with new models for AlF3, FeF3,
February 2006 : PCOD update with > 1000 titanosilicates. The first 207
with R < 0.01 are provided with .cif, .wrl, .dat, .xtl files (entries
PCOD2200001 to PCOD2200207), those with 0.01 < R < 0.02 are provided
with CIFs only (entries PCOD3200001 to PCOD3200884). The total number of
entries in PCOD is now > 2600.
December 2005 : PCOD update with the 50
titanosilicate best models from GRINSP
- much more models will follow.
November 2005 : PCOD update with zeolites from
Acta Crystallographica B61 (2005) 263-279.
Hypothetical binodal zeolitic frameworks,
A. Simperler, M. D. Foster, O. Delgado Friedrichs,
R. G. Bell, F. A. Almeida Paz and J. Klinowski
April 2005 adding much more zeolites, AlF3, etc (now ~1500 entries).
January 2004 : added ~200 new entries in the PCOD
B2O3, AlF3, BxSiyOz,
BxReyOz and SixReyOz,
predicted - or enumerated - by GRINSP
with R(DLS)< 0.01
December 2003 : a subset of the COD
is created : PCOD (Predicted Crystallography Open Database). This
is an attempt to gather all these theoretical crystal structures which
will very probably soon exceed in number the really observed ones.
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