Usage: wp.pl TABLE [ROW] [COORDINATES] [OUTPUT-FORMAT] wp.pl --list SUBID wp.pl {-h|--help|--usage} TABLE (group identifier or location, one of): -g | --group GROUP 1, 2, ..., 230 -n | --name GROUP_NAME P1, P-1, P2, ..., P222, Pmc21, ... (experimental) [-O | --gor ORIGIN_CHOICE] 1 | 2 [-U | --gua UNIQUE_AXIS] b | c [-A | --grha HR_AXES] h[exagonal] | r[hombohedral] ROW SELECTION [-w | --wyckoff-letter WYCKOFF_LETTER] unique identifier ([a-z]) [[-m | --multiplicity MULTIPLICITY]] NOT a unique identifier (1,2,3,4,6,8,9,12,16,18,24,32,36,48,64,96,192) COORDINATES [[-x X] [-y Y] [-z Z]] integer, fraction, float (1, -2, 1/2, -3/4, 0.5, -1.23456789, ...) OUTPUT FORMAT (default fractions) [-F | --float] float ouput (default format "%.3g") [[--fmt FORMAT]] PERL sprintf() format ("%s", "%g", "%.6f", "%d", ...) see: http://perldoc.perl.org/functions/sprintf.html [-v|--verbose] print some other info on stderr (mostly useless) [--qe|--quantum-espresso|--pw[scf]] produce output compatible with QE input format (the query must match a single coords set (see -w)) LIST GROUPS (ignore any other option, list and exit) -l | --list SUBID list GROUPS by sub-identifier - gua|gor|grha group identifiers - subid all of the above - none no attributes - all list all groups - names hints for -n/--name Examples: wp.pl -g 225 wp.pl -g 3 --gua c wp.pl -g 142 --gor 2 -w g wp.pl -g 167 --grha hexagonal -m 36 -w f -x 1 -y 1/2 -z -1 -F --fmt "%s" wp.pl --list gor