{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.910728 0.25 ] [ 0.5 0.089272 0.75 ] [ 0 0.410728 0.25 ] [ 0 0.589272 0.75 ] [ 0.188862 0.217413 0.75 ] [ 0 0.036975 0.75 ] [ 0.811138 0.782587 0.25 ] [ 0 0.963025 0.25 ] [ 0.188862 0.782587 0.25 ] [ 0.811138 0.217413 0.75 ] [ 0.688862 0.717413 0.75 ] [ 0.5 0.536975 0.75 ] [ 0.311138 0.282587 0.25 ] [ 0.5 0.463025 0.25 ] [ 0.688862 0.282587 0.25 ] [ 0.311138 0.717413 0.75 ] [ 0.799077 0.046098 0.25 ] [ 0.799077 0.953902 0.75 ] [ 0.200923 0.046098 0.25 ] [ 0.697915 0.171849 0.25 ] [ 0.302085 0.171849 0.25 ] [ 0.697915 0.828151 0.75 ] [ 0.200923 0.953902 0.75 ] [ 0.5 0.750129 0.25 ] [ 0.5 0.249871 0.75 ] [ 0 0.865238 0.25 ] [ 0 0.134762 0.75 ] [ 0.302085 0.828151 0.75 ] [ 0.299077 0.546098 0.25 ] [ 0.299077 0.453902 0.75 ] [ 0.700923 0.546098 0.25 ] [ 0.197915 0.671849 0.25 ] [ 0.802085 0.671849 0.25 ] [ 0.197915 0.328151 0.75 ] [ 0.700923 0.453902 0.75 ] [ 0 0.250129 0.25 ] [ 0 0.749871 0.75 ] [ 0.5 0.365238 0.25 ] [ 0.5 0.634762 0.75 ] [ 0.802085 0.328151 0.75 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.41207600508 "source-unit" "angstrom" } "b" { "source-value" 27.5378579712 "source-unit" "angstrom" } "c" { "source-value" 4.60179276 "source-unit" "angstrom" } }