A standard format for reporting atomic positions in measured or calculated surface structures: The CIF file

作者：Marks Laurence D^*

来源：Surface Science, 2010, 604(11-12): 878-881.

DOI：10.1016/j.susc.2010.02.019

• Density functional calculations
• Electron-solid diffraction
• X-ray scattering
• Diffraction
• Reflection

In his editorial in this issue, the editor-in-chief emphasizes the editorial policy that any paper which involves a crystallographic structure (whether experimentally measured or theoretically calculated) must also include a complete listing of all the atomic positions within the crystal structure, either as supporting information or directly within the paper itself. He also strongly recommends that the complete crystallographic data set be included as supporting information. At the request of the editor-in-chief. I outline here the reasons why this is scientifically desirable. Furthermore, I propose here that the Surface Science community adopt the same standard format for reporting these as is already widely used in bulk crystallography publications, namely the inclusion of a Crystallographic Information Format file (or CIF file) as supporting information. Finally, I describe the details of this specific file format, with illustrative examples.

• 出版日期2010-6-15
• 单位西北大学