[Pw_forum] Updates to the Library of Crystallographic Prototypes

[Michael Mehl]

We've updated the Library of Crystallographic Prototypes (the old NRL
Crystal Structure) site: http://www.aflowlib.org/CrystalDatabase/

First off, we added a sortable prototypes index (
http://www.aflowlib.org/CrystalDatabase/prototype_index.html), so you and
find any structure by its name, chemical composition, or Strukturbericht
designation, as well as find all the structures we have in a given space
group or with the same Pearson symbol.

When you go to a structure page, you'll now see a jsmol rendering of the
crystal structure, which you can change to show

   - The primitive or conventional unit cell
   - A multiple (super) cell view of the system
   - A view of the periodic cell in a region of space, where you can
   control the size
   - The Wigner-Seitz cell, which can be centered at the origin or on any
   atom
   - The option to save a PNG picture of the file

As always, you can see the primitive vectors of the unit cell and the
positions of the atoms in lattice and Cartesian coordinates, and print out
the CIF file.

Finally, you can generate your own Quantum Espresso, or other fine
electronic structure code input file, and have the ability to change
species, lattice constants, and atomic positions as needed.

Another 100 or so prototype structures will be added in the near future.

We hope you find this useful.  If you have any comments, suggestions, or if
you find an error, please email me at the address below.  (We're working on
an online forum, but that's not implemented as yet.)

Finally, you can look at the paper describing the database at
http://doi.org/10.1016/j.commatsci.2017.01.017

We hope you find this useful in your research

       The LCP Team
-- 

[image: USNA_Gold_Seal.png]

Michael J. Mehl, Ph.D.

Kinnear Chair in Physics

The United States Naval Academy

Mail Stop 9C

572 Holloway Road

Chauvenet Hall 257

Annapolis MD 21402

(410)293-6685

mmehl at usna.edu

Library of Crystallographic Prototypes <http://aflow.org/CrystalDatabase/>
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