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最新版 CRYSCON  1.2

 相關軟體  ATOMS │ SHAPE │ VIBRATZ │ CRYSCON

用原子座標繪製理論粉末衍射圖

Data can be imported from (and exported to) several popular crystallographic file formats (see File Formats Supported), through a "free-form" file input, or entered manually.

You can convert to a sub-cell or super-cell or simply translate to a different origin or interchange axes; or any combination of these. You can convert to a sub- or super- symmetry group, or even a non-related space group. When converting to a sub-cell or to higher symmetry the positions of presumably coincident or superimposed atoms are averaged, and when converting to a super-cell or lower symmetry the extra symmetry-unique atoms which may be required are generated. In any case the result is a set of symmetry-unique atoms for the target cell and symmetry, suitable for entry into crystallographic software such as Fourier analysis, least-squares refinement or structure drawing.

Other features include computation of bond lengths and angles; simulation of powder diffractograms and precession photographs; transformation and reorientation of anisotropic temperature factors and magnetic or other vectors; and transformation of (hkl) index data, such as diffraction data.

File Formats Supported

CCDC FDAT - files from the Cambridge Crystallographic Data Centre.
SHELX (.INS) - files from the program system of G. Sheldrick.
CIF - Crystallographic Information Files. Includes mmCIF.
DBWS/LHPM - Rietveld input files.
ICSD Inorganic Crystal Structure Database files.
Original - available on-line through several institutions
RETRIEVE and FINDIT – recent and current CDROM software formats
CAN/SND - files from Canadian NRC
WWW - sample database on line
ORTEP - original or ORTEP II atom information.
XTLVIEW - Drawing program.
PDB - Protein Data Bank files.
RIETAN - Rietveld program files.
GSAS - Los Alamos Lab system - may include magnetic vectors.
AM MINERAL. - Data files from the American Mineralogist structure data base.
FULLPROF - All-purpose refinement program - may include magnetic vectors.
IZA Zeolites. International Zeolite Association files.