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Editorial Wrap Up for Release 2005

Editorial Wrap Up for Release 2005. The editorial task. Adding LPF data (with atomic coordinates) Assigning Calculated pattern QM New and updated ICSD entries New and updated CSD entries Adding NIST atomic coordinates Duplicate review. Calc. Patterns in Release 2005. New features.

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Editorial Wrap Up for Release 2005

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  1. Editorial Wrap Up for Release 2005

  2. The editorial task • Adding LPF data (with atomic coordinates) • Assigning Calculated pattern QM • New and updated ICSD entries • New and updated CSD entries • Adding NIST atomic coordinates • Duplicate review

  3. Calc. Patterns in Release 2005

  4. New features • Atomic coordinates • 78769 LPF entries • Conversion of mixed site occupancies • Converted all the temperature factor expressed in beta to B • Transformed Rhombohedral structures to hexagonal • 5352 NIST entries • Assigned proper choice of space group origin for NIST entries • Dual Database status codes • For ICSD and NIST entries for PDF-4+ • New structure type (LPF) • 78,740 entries with atomic environment based structure prototypes

  5. New features • Atomic weight % tables • For all the entries in the database • Table for cross linking • For Alternate Patterns • For Deleted Patterns • For Removed Patterns in PDF-4+ • Experimental patterns cross referenced to LPF

  6. Space Group Symmetry Operators • Derived space group symmetry operators for all the non-standard space groups. • Mapping table: Maps symmetry operators for all the entries with atomic coordinates

  7. Cross referencing • NIST-LPF • 4146 removed in PDF-4+ • 2386 NIST patterns flagged as Alternate • ICSD-LPF • 9181 ICSD calc. patterns removed in PDF-4+ • 9433 ICSD calc. patterns flagged as Alternate • About 12,000 experimental patterns have been cross referenced to LPF

  8. New Phases from LPF • 31,057 new phases from LPF not found in EXP+ICSD+NIST • 25441 unique empirical formula and structure prototype

  9. LPF Pattern Selection • Like other databases, contains duplicate entries • Some examples • Si O2 155 • Ba2 Cu3 Y O7 117 • Ti O2 104 • Zr O2 82 • Ba Ti O3 75 • Pb Te 70 • Fe3 O4 66 • Cd Te 65 • Cu La2 O4 63 • Zn S 62

  10. LPF Pattern Selection • 78,769 LPF Entries • 44094 Primary patterns • 34675 Alternate Patterns • Pattern selection made based on structure prototype, experimental condition and quality mark

  11. Remaining Tasks • Detailed duplicate review • Require to rebuild ICSD calc. patterns with standardization for comparison with LPF • Populate useful comments in the superseded LPF entries (from the corresponding rejected ones) • Revisit ICSD,NIST alternate patterns (using quality marks) • Structure prototype mapping (ICDD traditional to LPF) • Subfile designation

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