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 [email protected] Library of Crystallographic Prototypes <http://aflow.org/CrystalDatabase/>
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