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NEA-0472 FIREFLY.

FIREFLY, X-Ray Diffraction Intensities for Powder Patterns

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1. NAME OR DESIGNATION OF PROGRAM:  FIREFLY.
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2. COMPUTERS
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Program name Package id Status Status date
FIREFLY-3 NEA-0472/01 Tested 01-DEC-1978

Machines used:

Package ID Orig. computer Test computer
NEA-0472/01 IBM 360 series IBM 360 series
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3. NATURE OF PHYSICAL PROBLEM SOLVED

This program is intended to facilitate x-ray diffraction crystallography. For a given crystal lattice it calculates the volume of the unit cell and optionally, the interatomic distances and/or the intensities of diffracted x-rays, and the angle of diffraction, comparing these with observed  values if desired. The distance between the crystal planes is also output for each diffraction angle, theta and also sin(2*theta).
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4. METHOD OF SOLUTION:  Based on standard formulae.
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5. RESTRICTIONS ON THE COMPLEXITY OF THE PROBLEM

  HKL must be given for each reflection of interest.
  400 sets of Miller indices can be handled.
  2000 atoms in unit cell.
  Any number of atom types
  10 x-ray wavelengths
  Observed angles and observed intensities may also be input.
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6. TYPICAL RUNNING TIME:  Two seconds for copper. None have exceeded five minutes.
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7. UNUSUAL FEATURES: UNUSUAL FEATURES OF THE PROGRAM
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8. RELATED AND AUXILIARY PROGRAMS

THIEF and RIFIFI are MERCURY autocode programs upon which this program is based.
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9. STATUS
Package ID Status date Status
NEA-0472/01 01-DEC-1978 Tested at NEADB
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10. REFERENCES

- Computer PHysics Communications 5(S)(1973) pp. 328-348.
  UKAEA TRG Report 2632(S)
- TRG Report 2185(S).
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11. MACHINE REQUIREMENTS:  About 200 kbytes on ICL 4-72.
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12. PROGRAMMING LANGUAGE(S) USED
Package ID Computer language
NEA-0472/01 FORTRAN-IV
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13. OPERATING SYSTEM OR MONITOR UNDER WHICH PROGRAM IS EXECUTED:  RIOS of ICL 4-72.
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14. OTHER PROGRAMMING OR OPERATING INFORMATION OR RESTRICTIONS

ANY OTHER PROGRAMMING OR OPERATING INFORMATION OR RESTRICTIONS
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15. NAME AND ESTABLISHMENT OF AUTHOR

   Dr. I. Ferguson and T.E. Hughes
   Reactor Fuel Element Laboratories
   Springfields, United Kingdom
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16. MATERIAL AVAILABLE
NEA-0472/01
File name File description Records
NEA0472_01.001 LIBRARY DATA (BCD) 518
NEA0472_01.002 LIBRARY CONVERTER (BCD TO BINARY) 20
NEA0472_01.003 SOURCE PROGRAM (F4,EBCDIC) 2102
NEA0472_01.004 RISLEY ROUTINES (F4,EBCDIC) 1780
NEA0472_01.005 RISLEY ROUTINES (ASSEMBLER) 614
NEA0472_01.006 JCL 42
NEA0472_01.007 SAMPLE PROBLEM INPUT DATA 1121
NEA0472_01.008 SAMPLE PROBLEM PRINTED OUTPUT 6435
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17. CATEGORIES
  • Q. Materials.

Keywords: crystal lattices, x-ray diffraction.