{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I-4" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0.75 ] [ 0.5 0 0.25 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.726865 0.079159 0.878861 ] [ 0.079159 0.273135 0.121139 ] [ 0.920841 0.726865 0.121139 ] [ 0.273135 0.920841 0.878861 ] [ 0.226865 0.579159 0.378861 ] [ 0.579159 0.773135 0.621139 ] [ 0.420841 0.226865 0.621139 ] [ 0.773135 0.420841 0.378861 ] [ 0.851002 0.120672 0.686175 ] [ 0.120672 0.148998 0.313825 ] [ 0.879328 0.851002 0.313825 ] [ 0.148998 0.879328 0.686175 ] [ 0.351002 0.620672 0.186175 ] [ 0.620672 0.648998 0.813825 ] [ 0.379328 0.351002 0.813825 ] [ 0.648998 0.379328 0.186175 ] [ 0.644457 0.053389 0.997978 ] [ 0.053389 0.355543 0.002022 ] [ 0.946611 0.644457 0.002022 ] [ 0.355543 0.946611 0.997978 ] [ 0.144457 0.553389 0.497978 ] [ 0.553389 0.855543 0.502022 ] [ 0.446611 0.144457 0.502022 ] [ 0.855543 0.446611 0.497978 ] ] } "species" { "source-value" [ "Cd" "Cd" "Hg" "Hg" "C" "C" "C" "C" "C" "C" "C" "C" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 11.8462748632 "source-unit" "angstrom" } "c" { "source-value" 4.86143013408 "source-unit" "angstrom" } }