{ "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 0.25 ] [ 0.5 0.5 0.25 ] [ 0.5 0.5 0.75 ] [ 0 0 0.75 ] [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0.5 0 0.5 ] [ 0 0.5 0.5 ] [ 0.680312 0.180312 0.87223 ] [ 0.680312 0.180312 0.12777 ] [ 0.319688 0.819688 0.12777 ] [ 0.819688 0.680312 0.12777 ] [ 0.319688 0.819688 0.87223 ] [ 0.819688 0.680312 0.87223 ] [ 0.180312 0.319688 0.87223 ] [ 0.180312 0.319688 0.12777 ] [ 0.180312 0.680312 0.37223 ] [ 0.180312 0.680312 0.62777 ] [ 0.819688 0.319688 0.62777 ] [ 0.319688 0.180312 0.62777 ] [ 0.819688 0.319688 0.37223 ] [ 0.319688 0.180312 0.37223 ] [ 0.680312 0.819688 0.37223 ] [ 0.680312 0.819688 0.62777 ] ] } "species" { "source-value" [ "Cd" "Cd" "Cd" "Cd" "Cu" "Cu" "Cu" "Cu" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.44297856 "source-unit" "angstrom" } "c" { "source-value" 10.42583457 "source-unit" "angstrom" } }