SINGLE
SINGLE is a control program for four-circle diffractometers equipped with point detectors. It is especially optimised for precise determination of lattice parameters from single crystals, but will perform intensity data collections and other types of scans and diffraction measurements on single crystals. It handles the restrictions on diffraction from crystals held in a variety of furnaces and diamond-anvil pressure cells.

SINGLE runs under Windows. It drives the Huber SMC9000 and SMC9300 controllers, the Stoe Stadi4 and the Siemens P4 motor controllers. It is installed and used in many single-crystal laboratories around the world. The software can also be run in "dummy" mode without a diffractometer to do diffractometer calculations off-line. If you have other diffractometer controllers you want to automate, or requests for new features, please contact us by e-mail.

The program is described in an article published as Angel and Finger - 'SINGLE: a program to control single-crystal diffractometers'. Journal of Applied Crystallography, 2011, 44, 247-251. A reprint is available as a pdf file, Copyright © International Union of Crystallography.

Download a zip archive that includes the program, auxiliary files and manuals. Extract the installation guide and read it for instructions about how to install and configure the software. The installation guide also includes examples of how to configure your diffractometer hardware. If you would like help in installing this software on your diffractometer, please contact us.

If you download and use Single, please register with us by e-mail, so that we can inform you of new releases and updates of the software.

Last Update: 9-April-2024. This version has some minor bug fixes to the 2015 version, a new FIX command to disable individual diffractometer motors and improved checking and recovery from errors on the comm line to the diffractometer controller. See the User's manual for details.
SINGLE is used to run diffractometers in the following laboratories:


Methodology references
  • Angel RJ, Finger LW (2011) SINGLE: a program to control single-crystal diffractometers. Journal of Applied Crystallography, 44:247-251. link
  • Busing W, Levy H (1967) Angle calculations for 3- and 4- circle X-ray and neutron diffractometers. Acta Crystallographica, 22:457-464. link
  • King HE, Finger LW (1979) Diffracted beam crystal centering and its application to high-pressure crystallography. Journal of Applied Crystallography, 12:374-378. link
  • Ralph R, Finger LW (1982) A computer program for refinement of crystal orientation matrix and lattice constants from diffractometer data with lattice symmetry constraints. Journal of Applied Crystallography, 15:537-539. link
  • Angel RJ, Allan DR, Miletich R, Finger LW (1997) The use of quartz as an internal pressure standard in high-pressure crystallography. Journal of Applied Crystallography, 30:461-466. link
  • Alvaro M, Angel RJ, Marciano C, Milani S, Scandolo L, Mazzucchelli ML, Zaffiro G, Rustioni G, Briccola M, Domeneghetti MC, Nestola F (2015) A new micro-furnace for in situ high-temperature single-crystal X-ray diffraction measurements. Journal of Applied Crystallography 48:1192-1200. link

Some Applications of SINGLE
Chemistry
  • Bujak M, Angel RJ (2006) High-pressure- and low-temperature-induced changes in (CH3)(2)NH(CH2)(2)NH3 SbCl5. Journal of Physical Chemistry B 110:10322-10331. link
  • Spencer EC, Ross NL, Angel RJ (2012) The high pressure behaviour of the 3D copper carbonate framework { Cu(CO3)(2) (CH6N3)(2)}(n). Journal of Materials Chemistry 22:2074-2080. link
  • Spencer EC, Zhao J, Ross NL, Andrews MB, Surbella RG, Cahill CL (2013) The influence of pressure on the photoluminescence properties of a terbium-adipate framework. Journal of Solid State Chemistry 202:99-104. link

Physics
  • Angel RJ, Zhao J, Ross NL, Jakeways CV, Redfern SAT, Berkowski M (2007) High-pressure structural evolution of a perovskite solid solution (La1-x,Ndx)GaO3. Journal of Solid State Chemistry 180:3408-3424. link
  • Mihailova B, Waeselmann N, Maier BJ, Welsch AM, Angel RJ, Bismayer U (2013) Pressure-induced structural transformations in advanced ferroelectrics with relaxor behaviour. High Pressure Research 33:595-606. link
  • Maier BJ, Welsch AM, Angel RJ, Mihailova B, Zhao J, Engel JM, Schmitt LA, Paulmann C, Gospodinov M, Friedrich A, Bismayer U (2010) A-site doping-induced renormalization of structural transformations in the PbSc0.5Nb0.5O3 relaxor ferroelectric under high pressure. Physical Review B 81: 174116. link
  • Miletich R, Gatta GD, Redhammer GJ, Burchard M, Meyer HP, Weikusat C, Rotiroti N, Glasmacher UA, Trautmann C, Neumann R (2010) Structure alterations in microporous (Mg,Fe)(2)Al4Si5O18 crystals induced by energetic heavy-ion irradiation. Journal of Solid State Chemistry 183:2372-2381. link

Geology
  • Ballaran TB, Kurnosov A, Glazyrin K, Frost DJ, Merlini M, Hanfland M, Caracas R (2012) Effect of chemistry on the compressibility of silicate perovskite in the lower mantle. Earth and Planetary Science Letters 333:181-190. link
  • Gatta GD, Rotiroti N, Ballaran TB, Sanchez-Valle C, Pavese A (2009) Elastic behavior and phase stability of pollucite, a potential host for nuclear waste. American Mineralogist 94:1137-1143. link
  • Manghnani MH, Hushur A, Smyth JR, Nestola F, Dera P, Sekar M, Amulele G, Frost DJ (2013) Compressibility and structural stability of two variably hydrated olivine samples (Fo(97)Fa(3)) to 34 GPa by X-ray diffraction and Raman spectroscopy. American Mineralogist 98:1972-1979. link
  • Nestola F, Nimis P, Ziberna L, Longo M, Marzoli A, Harris JW, Manghnani MH, Fedortchouk Y (2011) First crystal-structure determination of olivine in diamond: Composition and implications for provenance in the Earth's mantle. Earth and Planetary Science Letters 305:249-255. link
  • Nestola F, Merli M, Nimis P, Parisatto M, Kopylova M, De Stefano A, Longo M, Ziberna L, Manghnani M (2012) In situ analysis of garnet inclusion in diamond using single-crystal X-ray diffraction and X-ray micro-tomography. European Journal of Mineralogy 24:599-606. link
  • Kurnosov A, Marquardt H, Frost DJ, Ballaran TB, Ziberna L (2017) Evidence for a Fe3+-rich pyrolitic lower mantle from (Al,Fe)-bearing bridgmanite elasticity data. Nature 543:543-546. link
  • Zeug M, Vargas AIR, Nasdala L (2017) Spectroscopic study of inclusions in gem corundum from Mercaderes, Cauca, Colombia. Physics and Chemistry of Minerals 44:221-233. link

Anomalous compression
  • Benusa MD, Angel RJ, Ross NL (2005) Compression of albite, NaAlSi3O8. American Mineralogist 90:1115-1120. link
  • Ullrich A, Schranz W, Miletich R (2009) The nonlinear anomalous lattice elasticity associated with the high-pressure phase transition in spodumene: a high-precision static compression study. Physics and Chemistry of Minerals 36:545-555. link
  • Spencer EC, Ross NL, Angel RJ (2012) The high pressure behaviour of the 3D copper carbonate framework { Cu(CO3)(2) (CH6N3)(2)}(n). Journal of Materials Chemistry 22:2074-2080. link
  • Scheidl KS, Gatta GD, Pippinger T, Schuster B, Trautmann C, Miletich R (2014) Static elasticity of cordierite II: effect of molecular CO2 channel constituents on the compressibility. Physics and Chemistry of Minerals 41:617-631. link

High-pressure phase transitions
  • Angel RJ, Bismayer U, Marshall WG (2004) Local and long range order in ferroelastic lead phosphate at high pressure. Acta Crystallographica B 60:1-9. link
  • Angel RJ, Zhao J, Ross NL (2005) General rules for predicting phase transitions in perovskites due to octahedral tilting. Physical Review Letters 95:025503. link
  • Gatta GD, Angel RJ, Zhao J, Alvaro M, Rotiroti N, Carpenter MA (2011) Phase stability, elastic behavior, and pressure-induced structural evolution of kalsilite: A ceramic material and high-T/high-P mineral. American Mineralogist 96:1363-1372. link
  • Hejny C, Miletich R, Jasser A, Schouwink P, Crichton W, Kahlenberg V (2012) Second-order P6barc2-P31c transition and structural crystallography of the cyclosilicate benitoite, BaTiSi3O9, at high pressure. American Mineralogist 97:1749-1763. link

Pressure and stress calibration
  • Angel RJ, Allan DR, Miletich R, Finger LW (1997) The use of quartz as an internal pressure standard in high-pressure crystallography. Journal of Applied Crystallography, 30:461-466. link
  • Angel RJ, Bujak M, Zhao J, Gatta GD, Jacobsen SD (2007) Effective hydrostatic limits of pressure media for high-pressure crystallographic studies. Journal of Applied Crystallography 40:26-32. link
  • Jacobsen SD, Reichmann HJ, Spetzler HA, Mackwell SJ, Smyth JR, Angel RJ, McCammon CA (2002) Structure and elasticity of single-crystal (Mg,Fe)O and a new method of generating shear waves for gigahertz ultrasonic interferometry. Journal of Geophysical Research-Solid Earth 107:JB000490 link
  • Trots DM, Kurnosov A, Ballaran TB, Tkachev S, Zhuravlev K, Prakapenka V, Berkowski M, Frost DJ (2013) The Sm:YAG primary fluorescence pressure scale. Journal of Geophysical Research-Solid Earth 118:5805-5813. link
  • Zhao J, Angel RJ, Ross NL (2011) The structural variation of rhombohedral LaAlO3 perovskite under non-hydrostatic stress fields in a diamond-anvil cell. Journal of Physics-Condensed Matter 23: link
  • Zhao J, Angel RJ, Ross NL (2010) Effects of deviatoric stresses in the diamond-anvil pressure cell on single-crystal samples. Journal of Applied Crystallography 43:743-751. link
  • Zhao J, Ross NL (2015) Non-hydrostatic behavior of KBr as a pressure medium in diamond anvil cells up to 5.63 GPa. Journal of Physics-Condensed Matter 27. link