{ "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" [ [ 0.218253 0.914102 0.5 ] [ 0.781747 0.085898 0.5 ] [ 0.085898 0.218253 0.5 ] [ 0.218253 0.085898 0 ] [ 0.914102 0.218253 0 ] [ 0.5 0 0.75 ] [ 0.5 0 0.25 ] [ 0.781747 0.914102 0 ] [ 0.914102 0.781747 0.5 ] [ 0.085898 0.781747 0 ] [ 0.718253 0.414102 0 ] [ 0.281747 0.585898 0 ] [ 0.585898 0.718253 0 ] [ 0.718253 0.585898 0.5 ] [ 0.414102 0.718253 0.5 ] [ 0 0.5 0.25 ] [ 0 0.5 0.75 ] [ 0.281747 0.414102 0.5 ] [ 0.414102 0.281747 0 ] [ 0.585898 0.281747 0.5 ] [ 0.339246 0.160754 0.5 ] [ 0.339246 0.839246 0 ] [ 0 0 0.25 ] [ 0.160754 0.660754 0.5 ] [ 0.160754 0.339246 0 ] [ 0 0 0.75 ] [ 0.839246 0.660754 0 ] [ 0.839246 0.339246 0.5 ] [ 0.5 0.5 0.75 ] [ 0.660754 0.160754 0 ] [ 0.660754 0.839246 0.5 ] [ 0.5 0.5 0.25 ] ] } "species" { "source-value" [ "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 12.7108493212 "source-unit" "angstrom" } "c" { "source-value" 6.36471177181 "source-unit" "angstrom" } }