{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0.25 ] [ 0 0.5 0.75 ] [ 0.779038 0.082475 0 ] [ 0.917525 0.779038 0 ] [ 0.082475 0.220962 0 ] [ 0.220962 0.917525 0 ] [ 0.082475 0.779038 0.5 ] [ 0.917525 0.220962 0.5 ] [ 0.779038 0.917525 0.5 ] [ 0.220962 0.082475 0.5 ] [ 0.5 0 0.75 ] [ 0.5 0 0.25 ] [ 0.279038 0.582475 0.5 ] [ 0.417525 0.279038 0.5 ] [ 0.582475 0.720962 0.5 ] [ 0.720962 0.417525 0.5 ] [ 0.582475 0.279038 0 ] [ 0.417525 0.720962 0 ] [ 0.279038 0.417525 0 ] [ 0.720962 0.582475 0 ] [ 0 0 0.75 ] [ 0 0 0.25 ] [ 0.335777 0.164223 0 ] [ 0.835777 0.335777 0 ] [ 0.664223 0.164223 0.5 ] [ 0.164223 0.335777 0.5 ] [ 0.5 0.5 0.25 ] [ 0.5 0.5 0.75 ] [ 0.835777 0.664223 0.5 ] [ 0.335777 0.835777 0.5 ] [ 0.164223 0.664223 0 ] [ 0.664223 0.835777 0 ] ] } "species" { "source-value" [ "Pu" "Pu" "Pu" "Pu" "Pu" "Pu" "Pu" "Pu" "Pu" "Pu" "Pu" "Pu" "Pu" "Pu" "Pu" "Pu" "Pu" "Pu" "Pu" "Pu" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 11.1455944458 "source-unit" "angstrom" } "c" { "source-value" 5.58260704172 "source-unit" "angstrom" } }