{ "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 0.75 ] [ 0.5 0.5 0.75 ] [ 0.5 0.5 0.25 ] [ 0 0 0.25 ] [ 0.661923 0.838077 0 ] [ 0.161923 0.661923 0 ] [ 0.838077 0.338077 0 ] [ 0.338077 0.161923 0 ] [ 0.161923 0.338077 0.5 ] [ 0.661923 0.161923 0.5 ] [ 0.338077 0.838077 0.5 ] [ 0.838077 0.661923 0.5 ] [ 0 0.5 0.75 ] [ 0.5 0 0.75 ] [ 0.5 0 0.25 ] [ 0 0.5 0.25 ] [ 0.35229 0.85229 0.136246 ] [ 0.35229 0.85229 0.863754 ] [ 0.64771 0.14771 0.863754 ] [ 0.85229 0.64771 0.863754 ] [ 0.14771 0.35229 0.863754 ] [ 0.14771 0.35229 0.136246 ] [ 0.85229 0.64771 0.136246 ] [ 0.64771 0.14771 0.136246 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.85229 0.35229 0.636246 ] [ 0.85229 0.35229 0.363754 ] [ 0.14771 0.64771 0.363754 ] [ 0.35229 0.14771 0.363754 ] [ 0.64771 0.85229 0.363754 ] [ 0.64771 0.85229 0.636246 ] [ 0.35229 0.14771 0.636246 ] [ 0.14771 0.64771 0.636246 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Fe" "Fe" "Fe" "Fe" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.94573316017 "source-unit" "angstrom" } "c" { "source-value" 13.531763919 "source-unit" "angstrom" } }