{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ccmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.317114 0.25 ] [ 0 0.682886 0.75 ] [ 0.5 0.817114 0.25 ] [ 0.5 0.182886 0.75 ] [ 0.854825 0 0 ] [ 0.145175 0 0 ] [ 0.145175 0 0.5 ] [ 0.854825 0 0.5 ] [ 0.354825 0.5 0 ] [ 0.645175 0.5 0 ] [ 0.645175 0.5 0.5 ] [ 0.354825 0.5 0.5 ] [ 0.2903 0.89031 0.75 ] [ 0.7097 0.10969 0.25 ] [ 0.2903 0.10969 0.25 ] [ 0.7097 0.89031 0.75 ] [ 0 0.110175 0.75 ] [ 0 0.889825 0.25 ] [ 0.7903 0.39031 0.75 ] [ 0.2097 0.60969 0.25 ] [ 0.7903 0.60969 0.25 ] [ 0.2097 0.39031 0.75 ] [ 0.5 0.610175 0.75 ] [ 0.5 0.389825 0.25 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "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" 8.75324167855 "source-unit" "angstrom" } "b" { "source-value" 10.7473268939 "source-unit" "angstrom" } "c" { "source-value" 5.16512354 "source-unit" "angstrom" } }