{ "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 0.334321 ] [ 0 0 0.665679 ] [ 0.5 0.5 0.165679 ] [ 0.5 0.5 0.834321 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.188712 0.811288 0.154556 ] [ 0.188712 0.811288 0.845444 ] [ 0.213276 0.786724 0.5 ] [ 0.286724 0.286724 0 ] [ 0.311288 0.311288 0.345444 ] [ 0.311288 0.311288 0.654556 ] [ 0.688712 0.688712 0.345444 ] [ 0.688712 0.688712 0.654556 ] [ 0.713276 0.713276 0 ] [ 0.786724 0.213276 0.5 ] [ 0.811288 0.188712 0.154556 ] [ 0.811288 0.188712 0.845444 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ca" "Ca" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.898283 "source-unit" "angstrom" } "c" { "source-value" 15.327723 "source-unit" "angstrom" } }