{ "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 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0.911997 ] [ 0.5 0.5 0.088003 ] [ 0 0 0.411997 ] [ 0 0 0.588003 ] [ 0 0 0.201343 ] [ 0 0 0.798657 ] [ 0.5 0.5 0.701343 ] [ 0.5 0.5 0.298657 ] [ 0.5 0 0.080794 ] [ 0 0.5 0.080794 ] [ 0.5 0 0.919206 ] [ 0 0.5 0.919206 ] [ 0.5 0 0.75 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.837204 ] [ 0.5 0.5 0.162796 ] [ 0 0.5 0.75 ] [ 0 0.5 0.580794 ] [ 0.5 0 0.580794 ] [ 0 0.5 0.419206 ] [ 0.5 0 0.419206 ] [ 0 0.5 0.25 ] [ 0 0 0.5 ] [ 0 0 0.337204 ] [ 0 0 0.662796 ] [ 0.5 0 0.25 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ta" "Ta" "Ta" "Ta" "Bi" "Bi" "Bi" "Bi" "O" "O" "O" "O" "O" "O" "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" 3.96873068735 "source-unit" "angstrom" } "c" { "source-value" 25.2635722208 "source-unit" "angstrom" } }