{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4_2/nmc" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.405478 0.315454 ] [ 0.75 0.094522 0.315454 ] [ 0.094522 0.75 0.815454 ] [ 0.405478 0.75 0.815454 ] [ 0.905478 0.25 0.184546 ] [ 0.25 0.594522 0.684546 ] [ 0.25 0.905478 0.684546 ] [ 0.594522 0.25 0.184546 ] [ 0.75 0.510996 0.051071 ] [ 0.75 0.989004 0.051071 ] [ 0.989004 0.75 0.551071 ] [ 0.510996 0.75 0.551071 ] [ 0.010996 0.25 0.448929 ] [ 0.25 0.489004 0.948929 ] [ 0.25 0.010996 0.948929 ] [ 0.489004 0.25 0.448929 ] [ 0.586621 0.647168 0.548694 ] [ 0.647168 0.913379 0.048694 ] [ 0.852832 0.586621 0.048694 ] [ 0.913379 0.852832 0.548694 ] [ 0.413379 0.147168 0.451306 ] [ 0.086621 0.352832 0.451306 ] [ 0.147168 0.086621 0.951306 ] [ 0.352832 0.413379 0.951306 ] [ 0.553973 0.25 0.63006 ] [ 0.25 0.946027 0.13006 ] [ 0.25 0.553973 0.13006 ] [ 0.946027 0.25 0.63006 ] [ 0.446027 0.75 0.36994 ] [ 0.053973 0.75 0.36994 ] [ 0.75 0.053973 0.86994 ] [ 0.75 0.446027 0.86994 ] [ 0.413379 0.352832 0.451306 ] [ 0.352832 0.086621 0.951306 ] [ 0.147168 0.413379 0.951306 ] [ 0.086621 0.147168 0.451306 ] [ 0.586621 0.852832 0.548694 ] [ 0.913379 0.647168 0.548694 ] [ 0.852832 0.913379 0.048694 ] [ 0.647168 0.586621 0.048694 ] ] } "species" { "source-value" [ "As" "As" "As" "As" "As" "As" "As" "As" "C" "C" "C" "C" "C" "C" "C" "C" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.71354777 "source-unit" "angstrom" } "c" { "source-value" 6.4872768 "source-unit" "angstrom" } }