{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4_2/mnm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0.25 ] [ 0.5 0 0.75 ] [ 0 0.5 0.75 ] [ 0.5 0 0.25 ] [ 0.5 0.5 0.5 ] [ 0 0 0 ] [ 0.423751 0.576249 0.178125 ] [ 0.576249 0.423751 0.178125 ] [ 0.076249 0.076249 0.678125 ] [ 0.923751 0.923751 0.678125 ] [ 0.576249 0.423751 0.821875 ] [ 0.423751 0.576249 0.821875 ] [ 0.923751 0.923751 0.321875 ] [ 0.076249 0.076249 0.321875 ] [ 0.281095 0.718905 0.5 ] [ 0.718905 0.281095 0.5 ] [ 0.218905 0.218905 0 ] [ 0.781095 0.781095 0 ] [ 0.280093 0.719907 0 ] [ 0.719907 0.280093 0 ] [ 0.219907 0.219907 0.5 ] [ 0.780093 0.780093 0.5 ] [ 0.5 0.5 0.251795 ] [ 0 0 0.751795 ] [ 0.5 0.5 0.748205 ] [ 0 0 0.248205 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "Cu" "Cu" "H" "H" "H" "H" "H" "H" "H" "H" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.473842 "source-unit" "angstrom" } "c" { "source-value" 7.91125137 "source-unit" "angstrom" } }