cellcvrt

cellcvrt 3.48, by Axel van de Walle
Performs various conversions/changes on structure (or lattices).
Reads from stdin, writes to stdout.
    -c            Use cartesian coordinates (Default: Off)
    -f            Use fractional coordinates (Default: Off)
   -cc            Find conventional cell and use it as coordinate system (Default: Off)
  -abc            Use a b c alpha beta gamma format to specify axes (Default: Off)
-noabc            Use cartesian format to specify the axes (the default) (Default: Off)
   -ro            Read fractional Occupation (Default: Off)
    -u=[string]   User-specified coordinate system input file (optional) (Default: )
  -uss=[string]   User-specified supercell (Default: )
   -ss=[int]      Simple supercell (multiple of axes in all directions) (Default: 0)
   -fc            Fix cell (to make it as symmetric as possible) (Default: Off)
    -s            Look for smaller unit cell (Default: Off)
   -sh=[string]   Shift all atoms (default 0,0,0).
   -ja=[real]     Jitter all atoms positions by a random amount less than specified (Default: 0)
   -jc=[real]     Jitter all cell parameters by a random amount less than the fraction specified 
                     (Default: 0)
   -sd=[int]      Seed for random number generation (default: use clock)
   -sg=[string]   Space group file (Default: )
  -gsg            Generate Space Group (Default: Off)
   -wi            Wrap all atoms inside unit cell (Default: Off)
  -wiu            Wrap all atoms inside unit cell and undo shift (Default: Off)
   -rr            Remove redundant atoms (Default: Off)
  -rra            Remove redundant atoms and average (Default: Off)
   -ar            Add redundant atoms (Default: Off)
  -osf=[string]   Original setting file (optional) (Default: )
  -fsf=[string]   Final setting file (optional) (Default: )
    -r            Print reciprocal unit cell (Default: Off)
   -fs=[int]      Index of first structure to process (default: 1)
   -ns=[int]      Number of structures to process (Default: 2147483647)
  -slf=[string]   Structure list file (Default: )
   -pn            Print the number of atoms in the structure only (Default: Off)
   -pv            Print volume of cell only (Default: Off)
  -sym            Print spacegroup (Default: Off)
  -ppg            Print point group name (Default: Off)
  -pbv            Print Bravais Lattice name (Default: Off)
   -sc=[real]     Scale factor (default: 1)
  -sig=[int]      Number of significant digits to print in output files (Default: 6)
    -z=[real]     Tolerance for checking overlap (Default 1e-3)