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GSAS Tutorial - Files
Leslie Struble (University of Illinois) and Paul Stutzman (National Institute of Standards and Technology)
Version 1 (March 2015)
Files
GSAS produces or uses a large number of files. All are stored in the folder in which you read or created the exp file. The more important files when using GSAS are described here. Most of this information is derived from the GSAS manual [4].
- Experiment file—This is the main data and control file and has the extension .EXP. It includes the input and output of the refinement. A new file is generated for each refinement. That is, when the experiment file is opened by one of the routines in GSAS that is able to modify its contents, a new version is usually produced, and the next routine in GSAS to access the experiment file opens this new version. Earlier .EXP files are then renamed as .On, where n is a number that increases incrementally.
- Powder or histogram file—This is the raw data for the refinement and has the extension .gsas. Routines such as CMPR are available to convert common XRD file formats (such as .gsa, .raw, or .fxye) into .gsas files.
- Instrument parameter file—This is the set of instrument-dependent peak profile parameters and has the extension .PRM. It is possible to begin with generic parameters and then refine them using powder data for material with a well-defined crystal structure.
- List or line printer output file—This is the output of the refinement and has the extension .lst. This file is updated during each refinement cycle. It includes the figure of merit (Χ2), the computed mass fraction of each phase, and the density of each phase. It is recommended that you view this output throughout the refinement process. You can open and view this using the Lstview tab in Expgui. The Lstview tab also provides a file trim option (file, trim *.lst) to retain only the most recent portions of the file, which will otherwise get quite long as a refinement proceeds.
Structure Data
The base file name key for phase groups and individual phases is provided in Table 1. The ZIP file, Cements_Data, should be unzipped in the PC C-drive for easy access. GSAS prefers folder names without spaces. The data (Table 1) are divided into phase groups in /Structures by format (.EXP, .CIF, .TBL). Within /EXP_1 folder are collections of phases grouped by type (alite, belite, aluminate, ferrite, oxides, alkali sulfates) as noted in Table 1. The file names for specific structures are provided in the fourth column, where the .TBL and .CIF files may be used to view the structure data for manual entry to gain experience in that process. Later, you may wish to read the data directly from the .EXP or .CIF files. Table 1. GSAS experiment files for selected phase groups and individual structures.
| Phase Groups | Phase | Reference | Filename |
| Alite.EXP | Triclinic | N. Golovastikov, R. Matveeva, N. Belov Kristallografiya, (1975) Vol. 20, pp. 721-729 | TC3S1 |
| Monoclinic | F. Nishi, Y. Takeuchi, and I. Maki, Zeit. Krist., (1985)Vol. 172, No. 3-4, pp. 297-314 | MC3S1 | |
| Monoclinic (M1) | M.-N de Noirfontaine F. Dunstetter, M. Courtial, G. Gasecki, and M Signes-Frehel, Cem. Conc. Res., (2006) 36 54-64 | ALITE_M1 | |
| Monoclinic (M3) | M.-N de Noirfontaine F. Dunstetter, M. Courtial, G. Gasecki, and M Signes-Frehel, Cem. Conc. Res. (2006) 36 54-64 | ALITE_M3 | |
| Monoclinic | A.G. De La Torre, S. Bruque, J. Campo, and M.A.G. Aranda, Cem. & Conc. Res. (2002) 32, 1347-1356 | MC3S3 | |
| Monoclinic | W.G. Mumme, N. Jb. Miner. Mh., (1995) No. 4, pp. 145-160 | MC3S4 | |
| Rhombohedral | F. Nishi and Y. Takéuchi, Z>eit. Krist., (1984) 168, 197-212 | RC3S1 | |
| Belite.EXP | Beta | K.H. Jost, B. Ziemer, and R. Seydel, Acta Cryst. (1977) B33, 1696-1700 | BC2S3 |
| Beta | W.G. Mumme, R.J. Hill, G. Bushnell-Wye, and E.R. Segnit, Neues Jarb. Mineral. Abh. 169 (1995) 35-68 | BC2S2 | |
| Alpha | W. Eysel and T. Hahn, Zeit. Krist.,(1970) 131,322-341 | AC2S3 | |
| Alpha Prime, high | W.G. Mumme, R.J. Hill, G. Bushnell-Wye, and E.R. Segnit, Neues Jarb. Mineral. Abh. 169 (1995) 35-68 | APHC2S | |
| Alpha Prime, low | A.M. Il'inets and M.Ya. Bikbau, Kristallografiya (1990) 35, 91-93 | APLC2S1 | |
| Gamma | S. Udagawa, K. Urabe, M Natsume, and T. Yano, Cem. and Conc. Res., (1980) Vol.10, No. 2, 139-144 | GC2S2 | |
| Gamma | D.K. Smith, A. Majumdar, and F. Ordway, Acta Cryst. (1965) Vol. 18, 787-795 | GC2S3 | |
| Aluminate.EXP | Cubic | P.Mondal & J.W.Jeffery, Acta Cryst. (1975) B31, 689-697 | CUBC3A1 |
| Cubic | Y. Takeuchi, F. Nishi and I Maki, Zeit. Krist. (1980) 152, 259-307 | CUBC3A3 | |
| Cubic | R. Berliner, C. Ball, and P.B. West, Cem. Conc. Res., (1997) Vol. 27, No. 4, pp. 551-575 | CUBC3A2 | |
| Orthorhombic | R. Berliner, C. Ball, and P.B. West, Cem. Conc. Res., (1997) Vol. 27, No. 4, pp. 551-575 | C3AORT1 | |
| Orthorhombic | Y. Takeuchi, F. Nishi and I Maki, Zeit. Krist. (1980) 152, 259-307 | ORTC3A1 | |
| Orthorhombic | F.Nishi and Y. Takéuchi, A>cta Cryst. (1975) B31, 1169-1173 | ORTC3A2 | |
| Orthorhombic | V.Kahlenberg R.X. Fischer, and C.S.J. Shaw, Am. Miner. (2000) Vol. 85, 1492 | C4A3-1 | |
| Monoclinic | Y. Takéuchi, F>. Nishi, and I. Maki, Zeit. Krist. (1980) 152, 259-307 | MC3A1 | |
| Monoclinic | Y. Takéuchi, F>. Nishi, and I. Maki, Zeit. Krist. (1980) 152, 259-307 | MC3A2 | |
| Ferrite.EXP | Orthorhombic | A.A. Colville and S. Geller, Acta Cryst. (1972) B28, 3196-3200 | C4AF4 |
| Orthorhombic | R. Berliner, C. Ball, and P.B. West, Cem. Conc. Res., (1997) Vol. 27, No. 4, pp. 551-575 | C4AF | |
| AlkaliSulfate.EXP | Arcanite, beta | J.A. McGinnety, Acta Cryst. B28, (1972) 2845 -2852 | K2SO4B1 |
| Arcanite, beta | M.T. Robinson, J. Phys. Chem., (1958) 62, 925-928 | K2SO4B2 | |
| Arcanite, beta | R.W.G. Wyckoff, Crystal Structures, Wiley, 1963 | K2SO4B3 | |
| Arcanite, alpha | A.J. van den Berg and F. Tunistra, Acta Cryst. (1978) B34, 3177-3181 | K2SO4A1 | |
| Aphthitalite | K. Okada and J. Ossaka, Acta Cryst. (1980) B36, 919-921 | APHTHI1 | |
| Aphthitalite | K. Okada and J. Ossaka, Acta Cryst. (1980) B36, 919-921 | APHTHI2 | |
| Langbeinite | R.W.G. Wyckoff, Crystal Structures, Wiley, 1963 | LANG1 | |
| Metathenardite | W.Eysel, H.H. Höfer, K>.L. Keester, and Th. Hahn, Acta Cryst. (1985) B41, 5-11 | METATH1 | |
| CalciumSulfate.EXP | Gypsum | M. Atoji and R.E. Rundle, J. Chem. Phys. (1958) Vol. 29, No. 6, 1306 | GYPSUM1 |
| Gypsum | B.F. Pedersen and D. Semmingsen, Acta Cryst. (1982) B38, 1074-1077 | GYPSUM2 | |
| Gypsum | W.F. Cole and C.J. Lancucki, Acta Cryst. (1974) B30, 921-929 | GYPSUM3 | |
| Anhydrite | A. Kirfel and G. Will, Acta Cryst. (1980), B36, 2881-2890 | ANH1 | |
| Anhydrite | F.C. Hawthrone and R.B. Ferguson, Canadian Miner. (1975), V.13, 289-292 | ANH2 | |
| Anhydrite | H. Morikawa, I. Minato, T. Tomita, and S. Iwai, Acta Cryst. B31, (1975), 2164-2165 | ANH4 | |
| Soluble Anhydrite | C. Bezou, A. Nonat, and J. –C. Mutin, Journal Solid State Chem. (1995), 117, 165-176 | ANH3 | |
| Bassanite | P. Ballirano, A. Maras, S. Meloni, and R. Caminiti, Eur. Jour. Min. (2001), Vol 13, No. 5, 985-993 | Bassanite1 | |
| Bassanite | W. Abriel, R. Nesper, Zeit. Krist. (1993), 205, 99-113 | Bassanite2 | |
| Ox_Si_Car.EXP | Periclase | R.W.G. Wyckoff, Crystal Structures, Wiley, 1963 | Periclase |
| Free Lime | R.W.G. Wyckoff, Crystal Structures, Wiley, 1963 | Lime | |
| Quartz | G. Smith, L.E. Alexander, Acta Cryst, 16 (1963) p. 462-471 | Quartz | |
| Calcite | S.A. Markgraf, R.J. Reeder, Am. Min. (1985) Vol. 70, pp. 590-600 | Calcite | |
| Mg Calcite | P.L. Althoff, Am. Min. (1977) Vol. 62, pp. 772-83 | MgCalcite | |
| Dolomite | P.L. Althoff, (1977) Am. Min. Vol. 62, pp. 772-83 | OxCarSil (phase 5) | |
| InternalStandard.EXP | Corundum | J. Lewis, D. Schwarzenbach,and H.D. Flack, Acta Cryst. (1982), (A38), 733-739 | Corundum |
| Rutile | E.P. Meagher and G.A. Lager, Can. Min., (1979), V. 17, pp. 77-85 | Rutile | |
| Zincite | R.W.G. Wyckoff, Crystal Structures, Wiley, 1963 | Zincite |