6.4.5. SCHAKAL FORMAT (OUTPUT FILES FROM LATTICE SESSION)

next, previous Section / Table of Contents / Index This format is available only for output from a LATTICE session and can serve as structure input to SCHAKAL ((C) Copyright 1990 E. Keller), an alternative crystallographic visualization tool. BALSAC uses only a restricted set of the full SCHAKAL format described in the following. This format cannot account for all structural features available with SCHAKAL. For further details consult the SCHAKAL manuals ((C) Copyright 1990 E. Keller). The SCHAKAL type structure file format is defined by 4 Cards given as follows: Card 1. (' TIT ',A72) TITLE TITLE := Title of the lattice section. Card 2. (' CELL ',3F15.9) XTOT,YTOT,ZTOT XTOT,YTOT,ZTOT := Size of block (lengths along x, y, z) containing all atoms. Card(s) 3. (' ATOM ',A6,3F15.9) NAME(I),XR(I),YR(I),ZR(I),I=1,NKTOT NAME := Element symbol of the Ith atom in the lattice section. XR(I),YR(I),ZR(I) := Coordinates of the Ith atom in multiples of XTOT, YTOT, ZTOT respectively. Card 4. (' END') := Last Card of SCHAKAL file. The following listing shows as an example the output file of an interactive BALSAC/CLUSTER session with input from the LATUSE format example file given in Sec. 6.4.2. The sequence of lines refers to Cards no. 1, 2, 3, ..., 3, ...,3, 4. ----------------------------------------------------------------------------- TIT ( 0 0 1 )c Znblnde(fcc+2) lattice CELL 2.000951640 2.708058422 2.086738078 ATOM Zn .146614757 .108331872 .140587380 ... ATOM S .323307379 .108331872 .260391587 ... ATOM Zn .676692621 .761112085 .859412620 END ----------------------------------------------------------------------------- next, previous Section / Table of Contents / Index