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 Impact. Pearson'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 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 XP, Vista, Windows 7, Windows 8/8.1, Windows 10, or Windows 11 operating system
  (Note: Does not run on Windows RT and Windows 10 "S" or Windows 10 in "S mode")
• 2 GB of RAM (4 GB or more recommended)
• 8 GB of free disk space
• Minimum graphics resolution of 1024x768 pixels with at least 32,768 colors