{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Fddd" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0 ] [ 0.75 0.75 0.75 ] [ 0.5 0.5 0.5 ] [ 0.75 0.25 0.25 ] [ 0 0 0.5 ] [ 0.25 0.75 0.25 ] [ 0 0.5 0 ] [ 0.25 0.25 0.75 ] [ 0.5 0.326017 0 ] [ 0.75 0.076017 0.75 ] [ 0.5 0.673983 0 ] [ 0.75 0.423983 0.75 ] [ 0.5 0.826017 0.5 ] [ 0.75 0.576017 0.25 ] [ 0.5 0.173983 0.5 ] [ 0.75 0.923983 0.25 ] [ 0 0.326017 0.5 ] [ 0.25 0.076017 0.25 ] [ 0 0.673983 0.5 ] [ 0.25 0.423983 0.25 ] [ 0 0.826017 0 ] [ 0.25 0.576017 0.75 ] [ 0 0.173983 0 ] [ 0.25 0.923983 0.75 ] [ 0.5 0 0.630853 ] [ 0.25 0.75 0.880853 ] [ 0.75 0.75 0.119147 ] [ 0 0 0.869147 ] [ 0.5 0.5 0.130853 ] [ 0.25 0.25 0.380853 ] [ 0.75 0.25 0.619147 ] [ 0 0.5 0.369147 ] [ 0 0 0.130853 ] [ 0.75 0.75 0.380853 ] [ 0.25 0.75 0.619147 ] [ 0.5 0 0.369147 ] [ 0 0.5 0.630853 ] [ 0.75 0.25 0.880853 ] [ 0.25 0.25 0.119147 ] [ 0.5 0.5 0.869147 ] ] } "species" { "source-value" [ "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.10307708 "source-unit" "angstrom" } "b" { "source-value" 9.46860172 "source-unit" "angstrom" } "c" { "source-value" 10.78916812 "source-unit" "angstrom" } }