{ "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 0 ] [ 0 0 0.147077 ] [ 0 0 0.852923 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0.647077 ] [ 0.5 0.5 0.352923 ] [ 0.5 0.5 0.92913 ] [ 0.5 0.5 0.07087 ] [ 0 0 0.42913 ] [ 0 0 0.57087 ] [ 0.5 0.5 0.798519 ] [ 0.5 0.5 0.201481 ] [ 0 0 0.298519 ] [ 0 0 0.701481 ] [ 0 0.5 0.925066 ] [ 0.5 0 0.925066 ] [ 0.5 0 0.074934 ] [ 0 0.5 0.074934 ] [ 0.5 0 0.425066 ] [ 0 0.5 0.425066 ] [ 0 0.5 0.574934 ] [ 0.5 0 0.574934 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Cu" "Cu" "Cu" "Cu" "Cl" "Cl" "Cl" "Cl" "O" "O" "O" "O" "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" 3.87747957561 "source-unit" "angstrom" } "c" { "source-value" 21.6759502255 "source-unit" "angstrom" } }