Editorial Wrap Up for Release 2005. The editorial task Adding LPF data (with atomic coordinates) Assigning Calculated pattern QM New and updated ICSD.

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Presentation transcript:

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 Source DataPDF-4+PDF-2 LPF ICSD NIST Total

New features Atomic coordinates 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

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

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

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

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

LPF Pattern Selection Like other databases, contains duplicate entries Some examples Si O2155 Ba2 Cu3 Y O7117 Ti O2104 Zr O282 Ba Ti O375 Pb Te70 Fe3 O466 Cd Te65 Cu La2 O463 Zn S62

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

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 patterns with standardization for comparison with LPF Populate useful comments in the superseded LPF entries (from the corresponding rejected ones) Revisit ICSD,NIST alternate patterns (using quality marks) Structure prototype mapping (ICDD traditional to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