Collection Citation
| Collection Title | Atoms.inp Archive: Crystallographic Data from GSECARS | ||
| Collection Creator/PI | Newville, Matthew; The Consortium for Advanced Radiation Sources | ||
| Collection Sponsor | USDOE | ||
| Other Sponsors | National Science Foundation (NSF); Lawrence Livermore National Laboratory (LLNL) | ||
| DOE Scientific User Facility | Advanced Photon Source (APS) | ||
| Host Website | University of Chicago, GSECARS | ||
| Other Related Organizations | University of Chicago; Argonne National Laboratory; | ||
| Main Content Type | Numeric Files/Datasets; Specialized Mix | ||
| Subject Categories | 36 - MATERIALS SCIENCE | ||
| Keywords | CARS; GeoSoilEnviroCARS; GSECARS; ATOMS; FEFF; XAFS; Crystallographic data; | ||
| Description | The Atoms.inp Archive is a collection of crystallographic data for use in XAFS analysis. The crystallographic data is stored as atoms.inp files, which contain all the information necessary to describe the crystal, and can be used by the program ATOMS to generate feff.inp files. These files can then be used by the FEFF program [See http://leonardo.phys.washington.edu/feff/] to calculate a theoretical XAFS spectrum for the crystal. This archive exists because it can take a considerable amount of time to locate a suitable reference for a model structure to use for making theoretical XAFS standards. Even then, references sometimes give non-standard or incomplete crystallographic notation that ATOMS has difficulty interpreting. All of this means that getting a reliable atoms.inp file can take quite a bit of effort. It is hoped that this collection of well-documented and well-tested atoms.inp files will eliminate much of the work in creating theoretical XAFS standards from FEFF. [Taken from http://cars9.uchicago.edu/~newville/adb/]. The collection currently has more than 200 crystal structures, 2, 748 data files, and it continues to expand. The collection is related to the UWXAFS Project [http://depts.washington.edu/uwxafs/] and to the work of the Consortium for Advanced Radiation Sources (CARS). After searching the Archive, a user may also choose to run the web version of ATOMS software. | ||
| DDE Number | DDE00289 | ||
| Special Interface | Yes | ||
| Registration_Required | No |
