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1.4 About data files
Some components require external data files, e.g. lattice crystallographic definitions for Laue and powder pattern diffraction, \(S(q,\omega )\) tables for inelastic scattering, neutron events files for virtual sources, transmission and reflectivity files, etc.
Such files distributed with McStas are located in the data sub-directory of the McStas library. Components that make use of the McStas file system, including the read-table library (see section C.2) may access all McStas data files without making local copies. Of course, you are welcome to define your own data files, and eventually contribute to McStas if you find them useful.
File extensions are not compulsory but help in identifying relevant files per application. We list powder and liquid data files from the McStas library in Tables 1.2 and 1.3. These files contain an extensive header describing physical properties with references, and are specially suited for the PowderN (see 9.3) and Isotropic_Sqw components (see 9.7). Whenever using any \(S(q,\omega )\) data for the Isotropic_Sqw component, we kindly request to cite the corresponding reference.
| MCSTAS/data | Description |
| *.lau | Laue pattern file, as issued from Crystallographica. For use with Single_crystal, PowderN, and Isotropic_Sqw. Data: [ h k l Mult. d-space 2Theta F-squared ] |
| *.laz | Powder pattern file, as obtained from Lazy/ICSD. For use with PowderN, Isotropic_Sqw and possibly Single_crystal. |
| *.trm | transmission file, typically for monochromator crystals and filters. Data: [ k (Angs-1) , Transmission (0-1) ] |
| *.rfl | reflectivity file, typically for mirrors and monochromator crystals. Data: [ k (Angs-1) , Reflectivity (0-1) ] |
| *.sqw | \(S(q,\omega )\) files for Isotropic_Sqw component. Data: [q] [\(\omega \)] [\(S(q,\omega )\)] |
| Table 1.1.: | Data files of the McStas library. |
| MCSTAS/data | \(\sigma _{coh}\) | \(\sigma _{inc}\) | \(\sigma _{abs}\) | \(T_m\) | \(c\) | Note |
| File name | [barns] | [barns] | [barns] | [K] | [m/s] |
|
| Ag.laz | 4.407 | 0.58 | 63.3 | 1234.9 | 2600 |
|
| Al2O3_sapphire.laz | 15.683 | 0.0188 | 0.4625 | 2273 |
|
|
| Al.laz | 1.495 | 0.0082 | 0.231 | 933.5 | 5100 | .lau |
| Au.laz | 7.32 | 0.43 | 98.65 | 1337.4 | 1740 | |
| B4C.laz | 19.71 | 6.801 | 3068 | 2718 |
| |
| Ba.laz | 3.23 | 0.15 | 29.0 | 1000 | 1620 | |
| Be.laz | 7.63 | 0.0018 | 0.0076 | 1560 | 13000 |
|
| BeO.laz | 11.85 | 0.003 | 0.008 | 2650 | .lau |
|
| Bi.laz | 9.148 | 0.0084 | 0.0338 | 544.5 | 1790 |
|
| C60.lau | 5.551 | 0.001 | 0.0035 | |||
| C_diamond.laz | 5.551 | 0.001 | 0.0035 | 4400 | 18350 | .lau |
| C_graphite.laz | 5.551 | 0.001 | 0.0035 | 3800 | 18350 | .lau |
| Cd.laz | 3.04 | 3.46 | 2520 | 594.2 | 2310 |
|
| Cr.laz | 1.660 | 1.83 | 3.05 | 2180 | 5940 | |
| Cs.laz | 3.69 | 0.21 | 29.0 | 301.6 | 1090 | \(c\) in liquid |
| Cu.laz | 7.485 | 0.55 | 3.78 | 1357.8 | 3570 |
|
| Fe.laz | 11.22 | 0.4 | 2.56 | 1811 | 4910 | |
| Ga.laz | 6.675 | 0.16 | 2.75 | 302.91 | 2740 |
|
| Gd.laz | 29.3 | 151 | 49700 | 1585 | 2680 | |
| Ge.laz | 8.42 | 0.18 | 2.2 | 1211.4 | 5400 |
|
| H2O_ice_1h.laz | 7.75 | 160.52 | 0.6652 | 273 | ||
| Hg.laz | 20.24 | 6.6 | 372.3 | 234.32 | 1407 |
|
| I2.laz | 7.0 | 0.62 | 12.3 | 386.85 |
|
|
| In.laz | 2.08 | 0.54 | 193.8 | 429.75 | 1215 |
|
| K.laz | .69 | 0.27 | 2.1 | 336.53 | 2000 |
|
| LiF.laz | 4.46 | 0.921 | 70.51 | 1140 |
|
|
| Li.laz | 0.454 | 0.92 | 70.5 | 453.69 | 6000 |
|
| Nb.laz | 8.57 | 0.0024 | 1.15 | 2750 | 3480 |
|
| Ni.laz | 13.3 | 5.2 | 4.49 | 1728 | 4970 |
|
| Pb.laz | 11.115 | 0.003 | 0.171 | 600.61 | 1260 |
|
| Pd.laz | 4.39 | 0.093 | 6.9 | 1828.05 | 3070 |
|
| Pt.laz | 11.58 | 0.13 | 10.3 | 2041.4 | 2680 |
|
| Rb.laz | 6.32 | 0.5 | 0.38 | 312.46 | 1300 |
|
| Se_alpha.laz | 7.98 | 0.32 | 11.7 | 494 | 3350 |
|
| Se_beta.laz | 7.98 | 0.32 | 11.7 | 494 | 3350 |
|
| Si.laz | 2.163 | 0.004 | 0.171 | 1687 | 2200 |
|
| SiO2_quartza.laz | 10.625 | 0.0056 | 0.1714 | 846 | .lau |
|
| SiO2_quartzb.laz | 10.625 | 0.0056 | 0.1714 | 1140 | .lau |
|
| Sn_alpha.laz | 4.871 | 0.022 | 0.626 | 505.08 |
|
|
| Sn_beta.laz | 4.871 | 0.022 | 0.626 | 505.08 | 2500 |
|
| Ti.laz | 1.485 | 2.87 | 6.09 | 1941 | 4140 |
|
| Tl.laz | 9.678 | 0.21 | 3.43 | 577 | 818 |
|
| V.laz | .0184 | 4.935 | 5.08 | 2183 | 4560 |
|
| Zn.laz | 4.054 | 0.077 | 1.11 | 692.68 | 3700 |
|
| Zr.laz | 6.44 | 0.02 | 0.185 | 2128 | 3800 |
|
| Table 1.2.: | Powders of the McStas library [Ics; DL03]. Low \(c\) and high \(\sigma _{abs}\) materials are highlighted. Files are given in LAZY format, but may exist as well in Crystallographica .lau format as well. |
|
Table 1.3.: Liquids of the McStas library [Ics; DL03]. Low \(c\) and high \(\sigma _{abs}\) materials are highlighted.
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MCSTAS/data | \(\sigma _{coh}\) | \(\sigma _{inc}\) | \(\sigma _{abs}\) | \(T_m\) | \(c\) |
Note |
|
File name | [barns] | [barns] | [barns] | [K] | [m/s] |
|
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Cs_liq_tot.sqw | 3.69 | 0.21 | 29.0 | 301.6 | 1090 |
liquid cesium. Bodensteiner et al, Phys. Rev. A, 45 (1992) 5709 and 46 (1992) 3574. |
|
D2_liq_21_tot.sqw | 7.64 | 0 | 0.00052 | 21 |
liquid deuterium. Measured. Frei et al, PHYSICAL REVIEW B 80 (2009) 064301 |
|
|
D2_pow_21_tot.sqw | 7.64 | 0 | 0.00052 | 12 |
powder deuterium. Measured. Frei et al, PHYSICAL REVIEW B 80 (2009) 064301 |
|
|
D2O_liq_290_coh and D_liq_290_inc | 15.4 | 4.1 | 0.0012 | 290 |
liquid heavy water. Classical MD. E. Farhi et al, J. Nucl. Sci. Tech. (2015) |
|
|
D2O_liq_290_tot | 15.4 | 4.1 | 0.0012 | 290 |
liquid heavy water. Measured. E. Farhi et al, J. Nucl. Sci. Tech. (2015) |
|
|
Ge_liq_coh.sqw and Ge_liq_inc.sqw | 8.42 | 0.18 | 2.2 | 1211.4 | 5400 |
liquid germanium. Ab-initio MD. Hugouvieux V, Farhi E, Johnson MR, et al., PRB 75 (2007) 104208 |
|
H2O_liq_290_coh and H2O_liq_290_inc | 7.75 | 161 | 0.665 | 290 | 1530 |
liquid water. Classical MD. E. Farhi et al, J. Nucl. Sci. Tech. (2015) |
|
H2O_liq_290_tot | 7.75 | 161 | 0.665 | 290 | 1530 |
liquid water. Measured. E. Farhi et al, J. Nucl. Sci. Tech. (2015) |
|
He4_liq_coh.sqw | 1.34 | 0 | 0.00747 | 2 | 240 |
liquid helium. Measured (constant width). R.J. Donnelly et al., J. Low Temp. Phys., 44 (1981) 471 |
|
He4_liq_1_coh.sqw | 1.34 | 0 | 0.00747 | 1 | 240 |
liquid helium. Measured. K. Andersen et al, J Phys Cond Mat, 6 (1994) 821 |
|
Ne_liq_tot.sqw | 2.62 | 0.008 | 0.039 | 24.56 | 591 |
liquid neon. Measured. Buyers, Sears et al, Phys Rev A 11 (1975) 697 |
|
Rb_liq_coh.sqw and Rb_liq_inc.sqw | 6.32 | 0.5 | 0.38 | 312.46 | 1300 |
liquid rubidium. Classical MD. E. Farhi, V. Hugouvieux, M.R. Johnson, W. Kob, Journal of Computational Physics 228 (2009) 5251-5261 |
|
Rb_liq_tot.sqw | 6.32 | 0.5 | 0.38 | 312.46 | 1300 |
liquid rubidium. Measured. J. Copley et al, PRA 9 (1974) 1656 and PRL 32 (1974) 49 |
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McStas itself generates both simulation and monitor data files, which structure is explained in the User Manual (see end of chapter ’Running McStas’).
