{ "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" [ [ 0.789209 0.073341 0 ] [ 0.926659 0.789209 0 ] [ 0.073341 0.210791 0 ] [ 0.210791 0.926659 0 ] [ 0.073341 0.789209 0.5 ] [ 0.926659 0.210791 0.5 ] [ 0.789209 0.926659 0.5 ] [ 0.210791 0.073341 0.5 ] [ 0 0.5 0.25 ] [ 0 0.5 0.75 ] [ 0.289209 0.573341 0.5 ] [ 0.426659 0.289209 0.5 ] [ 0.573341 0.710791 0.5 ] [ 0.710791 0.426659 0.5 ] [ 0.573341 0.289209 0 ] [ 0.426659 0.710791 0 ] [ 0.289209 0.426659 0 ] [ 0.710791 0.573341 0 ] [ 0.5 0 0.75 ] [ 0.5 0 0.25 ] [ 0.336608 0.163392 0 ] [ 0.836608 0.336608 0 ] [ 0.663392 0.163392 0.5 ] [ 0.163392 0.336608 0.5 ] [ 0.836608 0.663392 0.5 ] [ 0.336608 0.836608 0.5 ] [ 0.163392 0.663392 0 ] [ 0.663392 0.836608 0 ] [ 0 0 0.75 ] [ 0 0 0.25 ] [ 0.5 0.5 0.25 ] [ 0.5 0.5 0.75 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Rh" "Rh" "Rh" "Rh" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.4946713143 "source-unit" "angstrom" } "c" { "source-value" 5.2363670295 "source-unit" "angstrom" } }