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Crystal

Location: 
Dirac library (3rd floor): One desktop Windows PC Engineering library (Rooms A225 & A248): One laptop
Software Type: 
STEM

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 Phase Diagrams Online
  • Link to original publication (if available online)
  • ICDD PDF number (if available)
  • 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.

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