Transcript Crystallography Open Database (COD), Predicted Crystallography Open Database (PCOD) and Material Properties Open Database (MPOD)

Crystallography Open
Database (COD),
Predicted Crystallography
Open Database (PCOD)
and Material Properties
Open Database (MPOD)
a
Gražulis ,
Saulius
Giancarlo
Justas Butkusa, Andrius Merkysa,
a
c
Adriana Daškevič , Armel Le Bail ,
Robert Downsd, Luca Lutterottie,
f
g
Peter Moeck , Alexandre F.T. Yokochi ,
h
Miguel Quirós Olozábal ,
Daniel Chateigneri
b
Pepponi ,
a Vilnius
University Institute of
Biotechnology, Vilnius, Lithuania
b
c
d Department
Laboratoire des Oxydes et Fluorures,
CNRS and Université du Maine, Le
Mans, France
Fondazione Bruno Kessler,
Trento, Italia
of Geosciences,
University of Arizona, Tucson,
Arizona, USA
Department of Materials Engineering, f Portland State University,
Department of Physics, Portland,
University of Trento, Trento, Italy
Oregon, USA
g School of Chemical, Biological and
h Departamento de Química
Environmental Engineering, Oregon
Inorgánica, Universidad de
State University, Corvallis, Oregon, USA Granada, Granada, Spain
e
i
CRISMAT-ENSICAEN, IUT-Caen, Université de Caen BasseNormandie, Caen, France
[email protected]
COD - Introduction
Data are arriving in ever increasing rates. Thus, automated
software tools are needed to cope with the growing amount
of data, to provide consistent, uniform and accurate
information.
The following goals are set by COD team:
build automated structure deposition tools;
 build a collaboration platform for structure validation and
curation;
 ensure data quality – uniformity, integrity, and
trustworthiness;
 make scientific data freely accessible to anyone.

Deposit your data to
COD for publication!
http://www.crystallography.net/
COD - Automatic
data deposition
Expanding the PCOD
2010 update : 898.707 SiO2 entries were added from ZEFSAII
zeolite predictions and the contributions from GRINSP increased
to 163.520 (silicates, phosphates, sulfates of Al, Ti, V, Ga, Nb,
Zr, or zeolites, fluorides, etc). The PCOD is the first database to
attain and offer more than one million of CIF entries.
Software : a new GRINSP version is now available [3] for
parallel computing (for instance using fully the 8 processors of
an INTEL core i7).
Other data from other prediction computer programs (CASTEP,
CERIUS2, CRYSTAL, G42, GULP, USPEX…) are expected, just
send them, please.
PCOD
Powder
P2D2
All powder patterns (> 1 million) were calculated and gathered in the P2D2
(Predicted Powder Diffraction Database [4]), they can be used for searchmatch purposes with EVA (Bruker), Highscore (Panalytical) and more soon.
Trying to solve
the zeolite LZ200 unknown
crystal structure
by using
PCOD/P2D2 and
search-match
identification
techniques [x]
VIRTUAL MODELS in PCOD
Zeolites
B2O3 nanotubes
[Ca3Al4F21]3-
Titanosilicates
MPOD
Material Property
Open Database
www.materialproperties.org
Inspired by the COD, the MPOD aims to collect and make freely
available published material properties data, keeping the
connection to the structural information. The data is stored in
MPOD files that can be searched for and downloaded from the
website. Moreover an online view of the datafile formatting
tensors into matrices, of the property and publication details
are also available.
MPOD
Coded Properties
The initial set includes mechanical properties, elastic stiffness
and compliance, internal friction; electrical properties, resistivity,
dielectric permittivity and stiffness, thermodynamic properties,
heat capacity, thermal conductivity, diffusivity and expansion;
electromechanical properties, piezoelectricity, electrostriction,
electromechanical coupling; optical properties; piezooptic and
photoelastic properties; superconducting properties, critical
fields, penetration and coherence lengths. Properties are reported
in mpod files where the original published paper containing the
data is cited and structural and experimental information is also
given. One mpod file contains information relative to only one
publication and one phase.
MPOD
Coded Properties
As its inspirator, MPOD files use a Starfile syntax used and
developed for the Crystallographic Information Files (CIF). For
the structural information, available items in the CORE CIF
dictionary are used. A dictionary containing new definitions for
the material properties has been written according to the
Dictionary Definition Language DDL1. However some tricks
were adopted to adapt the relatively strict Starfile syntax to allow
for multiple entries still avoiding ambiguousness.
The value of a property tag is a label. This label is then used in a
_loop where the tensorial index and the actual value is given.
Units are univocally defined in the dictionary itself.
Experimental conditions (temperature, pressure, … ) can also be
inserted in the loop.
MPOD – search phase
MPOD – datafile view
Article/reference view
Acknowledgments
The Vilnius COD development group is financed by the
Research Council of Lithuania, contract No. MIP-124/2010
We thank Adriana Daškevič and Andrius Merkys for help with
software development and data curation. Authors thank to all
CIF donators, listed on our Web page, and to numerous
anonymous volunteers who help to collect data and keep COD
running. The COD Advisory Board thanks commercial
supporters for donated hardware and financial support.
The MPOD development was partially carried out within the
Xmat project (“Combination of X-Ray diffraction and X-Ray
Fluorescence techniques in material science”), supported by the
Provincia Autonoma di Trento and the European Union in the
framework of the Marie Curie COFUND program - Call for
proposals 4 - researcher 2009 – Outgoing.
CONCLUSIONS
COD server is technically in position to store and serve
all structures that are currently solved. COD deposition
procedure ensures syntactic correctness and presence of
the most essential CIF data.
COD and PCOD are constantly expanded to meet more
needs of crystallographic community
MPOD currently serves the uploaded data.
Automatic uploading and checking is
Planned and under development.
We rely on the help of crystallographic community to
add more data and ensure the data correctness!
Use and Add more structures and properties to:
http://www.crystallography.net/
http://www.materialproperties.org/
THANK YOU !
REFERENCES
[1] http://www.crystallography.net/
[2] S. Grazulis et al., (2009). J. Appl. Cryst. 42, 726-729.
[3] A. Le Bail (2010). Phys. Chem. Chem. Phys. 12, 8521-8530.
[4] A. Le Bail (2008). Powder Diffr. Suppl. 23, S5-S12.
[5] http://www.materialproperties.org/
[6] Kocks U.F., Tomé C.N., Wenk H.-R. (1998).
"Texture and Anisotropy", Cambridge University Press
[7] Nye J.-F. (1985), "Physical Properties of Crystals: their
representation by tensors and matrices", Lavoisier publishers
[8] Chateigner D. (2010). "Combined analysis", Wiley-ISTE
COD/PCOD contact: [email protected]