{ "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 0 ] [ 0 0.5 0 ] [ 0 0 0.084247 ] [ 0.5 0.5 0.160095 ] [ 0 0.5 0.75 ] [ 0.5 0 0.75 ] [ 0.5 0.5 0.839905 ] [ 0 0 0.915753 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0.584247 ] [ 0 0 0.660095 ] [ 0.5 0 0.25 ] [ 0 0.5 0.25 ] [ 0 0 0.339905 ] [ 0.5 0.5 0.415753 ] [ 0.5 0.5 0.067493 ] [ 0 0 0.179616 ] [ 0 0 0.820384 ] [ 0.5 0.5 0.932507 ] [ 0 0 0.567493 ] [ 0.5 0.5 0.679616 ] [ 0.5 0.5 0.320384 ] [ 0 0 0.432507 ] [ 0.5 0.5 0.229119 ] [ 0.5 0.5 0.770881 ] [ 0 0 0.729119 ] [ 0 0 0.270881 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "H" "H" "H" "H" "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" 5.31240044 "source-unit" "angstrom" } "c" { "source-value" 38.70441534 "source-unit" "angstrom" } }