{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mmm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0 ] [ 0 0 0.5 ] [ 0 0 0.212778 ] [ 0 0 0.787222 ] [ 0 0 0.914959 ] [ 0 0 0.085041 ] [ 0.5 0.5 0.712778 ] [ 0.5 0.5 0.287222 ] [ 0.5 0.5 0.414959 ] [ 0.5 0.5 0.585041 ] [ 0.5 0.5 0.829688 ] [ 0.5 0.5 0.170312 ] [ 0 0 0.329688 ] [ 0 0 0.670312 ] [ 0.5 0 0.943835 ] [ 0 0.5 0.056165 ] [ 0.5 0 0.056165 ] [ 0 0.5 0.943835 ] [ 0.5 0 0.75 ] [ 0 0.5 0.75 ] [ 0 0.5 0.443835 ] [ 0.5 0 0.556165 ] [ 0 0.5 0.556165 ] [ 0.5 0 0.443835 ] [ 0 0.5 0.25 ] [ 0.5 0 0.25 ] ] } "species" { "source-value" [ "Ba" "Ba" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Cl" "Cl" "Cl" "Cl" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.99853853196 "source-unit" "angstrom" } "c" { "source-value" 33.2168899921 "source-unit" "angstrom" } }