{ "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" [ [ 0.807994 0.080267 0.5 ] [ 0.807994 0.919733 0 ] [ 0.919733 0.807994 0.5 ] [ 0.080267 0.807994 0 ] [ 0.080267 0.192006 0.5 ] [ 0.192006 0.080267 0 ] [ 0.192006 0.919733 0.5 ] [ 0.919733 0.192006 0 ] [ 0.307994 0.580267 0 ] [ 0.307994 0.419733 0.5 ] [ 0.419733 0.307994 0 ] [ 0.580267 0.307994 0.5 ] [ 0.580267 0.692006 0 ] [ 0.692006 0.580267 0.5 ] [ 0.692006 0.419733 0 ] [ 0.419733 0.692006 0.5 ] [ 0 0 0.25 ] [ 0 0 0.75 ] [ 0.5 0.5 0.75 ] [ 0.5 0.5 0.25 ] [ 0.138742 0.361258 0 ] [ 0.638742 0.138742 0 ] [ 0.361258 0.138742 0.5 ] [ 0.861258 0.361258 0.5 ] [ 0.638742 0.861258 0.5 ] [ 0.138742 0.638742 0.5 ] [ 0.861258 0.638742 0 ] [ 0.361258 0.861258 0 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Fe" "Fe" "Fe" "Fe" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.5641237972 "source-unit" "angstrom" } "c" { "source-value" 4.93462223075 "source-unit" "angstrom" } }