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Pearson's Crystal Data: Software function list

For the Microsoft Windows platform, the database Pearson's Crystal Data comes with an innovative retrieval software front-end, developed by Crystal ImpactPearson's Crystal Data  offers a large variety of elaborate new features that make retrieval of the desired information extremely easy:

  • Perpetual restrainting: always see what you get (intermediate as well as final matching entry counts) while you edit the selection criteria
  • List selection boxes ("quest dialogs"): View and select all available values for a database field (selection criterion) using the mouse
  • Two alternative dialogs for the input of the selection criteria: quick and exhaustive
  • Visualization (3D pictures) of crystal structures
  • Elaborate data views at different "levels":
    • Entry report (answer set level)
    • System matrix (chemical system level)
    • Phases list (phase level)
    • Entry data (entry level):
      • Data sheet:
        • Link to Phase Diagrams Online
        • Link to original publication (if available online)
        • ICDD PDF number (if available)
        • Dynamic plots (cell parameters against temperature or pressure)
        • Figure plots prepared by the editors
      • 3D structure picture:
        • visualization of atomic environments/coordination polyhedra
        • distance statistics
        • manual measurement of selected distances and angles
        • four different models available (ball-and-stick, wires, sticks, space-filling)
        • color differentiation according to element or Wyckoff position
      • Powder diffraction pattern:
        • calculated pattern for user-defined wave length
        • published pattern (if available)
        • zoom in/out
        • tracking (simultaneous zoom and pattern shifting using the mouse)
      • Table of distances and angles:
        • 3D picture of selected atomic environment
        • distance statistics histograms
  • Radii/volumes diagram for comparison of similar crystal structures
  • Elaborate data selection beyond the normal selection criteria dialogs:
    • Searching for entries with same prototype
    • Logical combination of arbitrary answer sets
    • Creation of answer set from:
      • selected entries
      • selected phases
      • selected chemical systems
    • Cut/copy/paste of selected entries
  • Compilation of phase data sheet from user-selected entries
  • Conversion tool for standardization/Niggli-reduction of unit cell parameters
  • Search for:
    • interatomic distances
    • phase information (e.g. phase formula, phase prototype, mineral name)
    • chemical composition
    • atomic environment (coordination number, atom coordinations)
    • crystallographic data and classifications
    • structure determination details
    • processing information (e.g. PDF-number)
    • bibliographic data
  • Printing of all kinds of information and views:
    • Dossier (containing all/selected database field values and graphics for one entry each)
    • Data sheet
    • Tables (e.g. powder diffraction pattern, distances and angles)
    • Graphics (e.g. structure picture)
  • Export of:
    • Entry data (e.g. as CIF-file)
    • Tables (e.g. powder diffraction pattern, distances and angles)
    • Graphics (e.g. structure picture)
    • Diamond document (single-click transfer of structure data and picture to Diamond software for further investigation or structure picture modification) 
  • Retrieval through dynamically updated restraints drop down listings and/or counts vs. numerical values plots (no keyboarding needed)
  • Creation of individually tailored Phase Data Sheets and Data Dossiers
  • Complete flexibility to edit an entry report by adding a column with another database field, or moving or deleting columns, as well as sorting
  • Comparison of nearest neighbor histogram of any specific atom with its statistical plot containing all distances in the database
  • Dynamic changes of the selected atomic environments by clicking on its nearest neighbor histogram
  • Searching for pre-defined atomic environments (coordination polyhedra) including selection criteria to the central atom and to the coordination atoms, as well as its interatomic distances
  • A session together with its answer sets, selection criteria, and visited views can be stored and used as a starting point for next session.

System requirements

  • Microsoft Windows 98, ME, 2000, XP, Vista, Windows 7, 8/8.1 or 10
    (Please note that the unit cell reduction and standardization calculations (that use the program "Structure Tidy") currently cannot be operated on 64-bit Windows platforms, because the current version of "Structure Tidy" is not compatible to these operating systems!)
  • Microsoft Internet Explorer 5.01 (or higher)
  • 1 GB of RAM (2 GB or more recommended)
  • 2 GB of free disk space
  • Minimum graphics resolution of 1024x768 pixels with at least 32,768 colors