{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0.75 ] [ 0 0.5 0.25 ] [ 0.5 0 0.25 ] [ 0.5 0 0.75 ] [ 0.5 0.5 0 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0.795171 ] [ 0.5 0.5 0.204829 ] [ 0.780333 0.780333 0 ] [ 0.219667 0.780333 0 ] [ 0.219667 0.219667 0 ] [ 0.780333 0.219667 0 ] [ 0 0 0.295171 ] [ 0 0 0.704829 ] [ 0.280333 0.280333 0.5 ] [ 0.719667 0.280333 0.5 ] [ 0.719667 0.719667 0.5 ] [ 0.280333 0.719667 0.5 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Au" "Au" "Au" "Au" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.59988879219 "source-unit" "angstrom" } "c" { "source-value" 11.3263759819 "source-unit" "angstrom" } }