{ "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" [ [ 0.5 0.5 0.25 ] [ 0 0 0.25 ] [ 0 0 0.75 ] [ 0.5 0.5 0.75 ] [ 0.662852 0.837148 0 ] [ 0.162852 0.662852 0 ] [ 0.837148 0.337148 0 ] [ 0.337148 0.162852 0 ] [ 0.162852 0.337148 0.5 ] [ 0.662852 0.162852 0.5 ] [ 0.337148 0.837148 0.5 ] [ 0.837148 0.662852 0.5 ] [ 0.5 0 0.25 ] [ 0 0.5 0.25 ] [ 0 0.5 0.75 ] [ 0.5 0 0.75 ] [ 0.351967 0.851967 0.137204 ] [ 0.351967 0.851967 0.862796 ] [ 0.648033 0.148033 0.862796 ] [ 0.851967 0.648033 0.862796 ] [ 0.148033 0.351967 0.862796 ] [ 0.148033 0.351967 0.137204 ] [ 0.851967 0.648033 0.137204 ] [ 0.648033 0.148033 0.137204 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.851967 0.351967 0.637204 ] [ 0.851967 0.351967 0.362796 ] [ 0.148033 0.648033 0.362796 ] [ 0.351967 0.148033 0.362796 ] [ 0.648033 0.851967 0.362796 ] [ 0.648033 0.851967 0.637204 ] [ 0.351967 0.148033 0.637204 ] [ 0.148033 0.648033 0.637204 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "La" "La" "La" "La" "La" "La" "La" "La" "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" 8.01214245716 "source-unit" "angstrom" } "c" { "source-value" 13.5121259154 "source-unit" "angstrom" } }