{ "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" [ [ 0.5 0.5 0.911123 ] [ 0.5 0.5 0.088877 ] [ 0 0 0.411123 ] [ 0 0 0.588877 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0 0.829664 ] [ 0 0 0.170336 ] [ 0.5 0.5 0.329664 ] [ 0.5 0.5 0.670336 ] [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Cu" "Cu" "Br" "Br" "Br" "Br" "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" 3.88489694671 "source-unit" "angstrom" } "c" { "source-value" 17.6983596549 "source-unit" "angstrom" } }