{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1/a" } "basis-atom-coordinates" { "source-value" [ [ 0 0.25 0.125 ] [ 0.5 0.25 0.375 ] [ 0.5 0.75 0.625 ] [ 0 0.75 0.875 ] [ 0.212757 0.585853 0.050383 ] [ 0.164147 0.462757 0.300383 ] [ 0.287243 0.914147 0.449617 ] [ 0.664147 0.462757 0.199617 ] [ 0.835853 0.037243 0.300383 ] [ 0.712757 0.585853 0.449617 ] [ 0.335853 0.037243 0.199617 ] [ 0.787243 0.914147 0.050383 ] [ 0.712757 0.085853 0.550383 ] [ 0.664147 0.962757 0.800383 ] [ 0.787243 0.414147 0.949617 ] [ 0.164147 0.962757 0.699617 ] [ 0.335853 0.537243 0.800383 ] [ 0.212757 0.085853 0.949617 ] [ 0.835853 0.537243 0.699617 ] [ 0.287243 0.414147 0.550383 ] ] } "species" { "source-value" [ "Th" "Th" "Th" "Th" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.97054176545 "source-unit" "angstrom" } "c" { "source-value" 13.669497806 "source-unit" "angstrom" } }