cif2pos.sh
==========

This page contains a bash script to convert cif format of structure into poscar format

::

    #!/bin/sh
    input=$1
    format=$2
    if test -z $2; then
    format="ms"
    fi
    
    awk 'BEGIN{OFS="\t\t"}{if(NR==1) {print $0;print "1"}
    if($1=="_cell_length_a") print $2,"0","0";
    if($1=="_cell_length_b") print "0",$2,"0";
    if($1=="_cell_length_c") print "0","0",$2;}' $input >POSCAR-cif
    
    awk 'BEGIN{ORS=""}/_atom_site_occupancy/,/loop_/{
    if($2~/^[A-Z]+/) {
    if(a[i]!=$2) a[++i]=$2
    ++b[i]}
    }END{
    for(j=1;j<=i;j++) print a[j],"\t";
    print "\n"
    for(j=1;j<=i;j++) print b[j],"\t";
    print "\n"
    }' $input >>POSCAR-cif
    
    echo "Direct" >>POSCAR-cif
    
    awk -v format="$format" 'BEGIN{OFS="\t\t"}/_atom_site_fract_z/,/loop_/{
    if($2~/^[A-Z]+/) {
    if(format=="vtst") print $4,$5,$6
    else if(format=="ms") print $3,$4,$5}
    }' $input >>POSCAR-cif