{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0.153055 ] [ 0.171847 0.671847 0.928071 ] [ 0.669058 0.830942 0.203373 ] [ 0.330942 0.169058 0.203373 ] [ 0.828153 0.328153 0.071929 ] [ 0.171847 0.671847 0.071929 ] [ 0.330942 0.169058 0.796627 ] [ 0.169058 0.669058 0.203373 ] [ 0.169058 0.669058 0.796627 ] [ 0.5 0.5 0.846945 ] [ 0.328153 0.171847 0.928071 ] [ 0.828153 0.328153 0.928071 ] [ 0.671847 0.828153 0.928071 ] [ 0.830942 0.330942 0.796627 ] [ 0 0 0.153055 ] [ 0 0 0.846945 ] [ 0.328153 0.171847 0.071929 ] [ 0.830942 0.330942 0.203373 ] [ 0.669058 0.830942 0.796627 ] [ 0.671847 0.828153 0.071929 ] [ 0 0 0.653055 ] [ 0.671847 0.171847 0.428071 ] [ 0.169058 0.330942 0.703373 ] [ 0.830942 0.669058 0.703373 ] [ 0.328153 0.828153 0.571929 ] [ 0.671847 0.171847 0.571929 ] [ 0.830942 0.669058 0.296627 ] [ 0.669058 0.169058 0.703373 ] [ 0.669058 0.169058 0.296627 ] [ 0 0 0.346945 ] [ 0.828153 0.671847 0.428071 ] [ 0.328153 0.828153 0.428071 ] [ 0.171847 0.328153 0.428071 ] [ 0.330942 0.830942 0.296627 ] [ 0.5 0.5 0.653055 ] [ 0.5 0.5 0.346945 ] [ 0.828153 0.671847 0.571929 ] [ 0.330942 0.830942 0.703373 ] [ 0.169058 0.330942 0.296627 ] [ 0.171847 0.328153 0.571929 ] [ 0.61895 0.11895 0.134989 ] [ 0.88105 0.61895 0.865011 ] [ 0.11895 0.38105 0.134989 ] [ 0.11895 0.38105 0.865011 ] [ 0 0 0.75 ] [ 0.38105 0.88105 0.865011 ] [ 0.88105 0.61895 0.134989 ] [ 0.38105 0.88105 0.134989 ] [ 0.61895 0.11895 0.865011 ] [ 0.5 0.5 0.75 ] [ 0.11895 0.61895 0.634989 ] [ 0.38105 0.11895 0.365011 ] [ 0.61895 0.88105 0.634989 ] [ 0.61895 0.88105 0.365011 ] [ 0.5 0.5 0.25 ] [ 0.88105 0.38105 0.365011 ] [ 0.38105 0.11895 0.634989 ] [ 0.88105 0.38105 0.634989 ] [ 0.11895 0.61895 0.365011 ] [ 0 0 0.25 ] [ 0.642691 0.142691 0 ] [ 0.142691 0.357309 0 ] [ 0.857309 0.642691 0 ] [ 0.5 0.5 0.94381 ] [ 0 0 0.94381 ] [ 0.5 0.5 0.05619 ] [ 0 0 0.05619 ] [ 0.357309 0.857309 0 ] [ 0.142691 0.642691 0.5 ] [ 0.642691 0.857309 0.5 ] [ 0.357309 0.142691 0.5 ] [ 0 0 0.44381 ] [ 0.5 0.5 0.44381 ] [ 0 0 0.55619 ] [ 0.5 0.5 0.55619 ] [ 0.857309 0.357309 0.5 ] ] } "species" { "source-value" [ "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.26680509798 "source-unit" "angstrom" } "c" { "source-value" 33.1721241674 "source-unit" "angstrom" } }