{ "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 0.105152 0.939938 ] [ 0 0.894848 0.060062 ] [ 0 0.241964 0.25 ] [ 0 0.758036 0.75 ] [ 0 0.105152 0.560062 ] [ 0 0.894848 0.439938 ] [ 0.5 0.605152 0.939938 ] [ 0.5 0.394848 0.060062 ] [ 0.5 0.741964 0.25 ] [ 0.5 0.258036 0.75 ] [ 0.5 0.605152 0.560062 ] [ 0.5 0.394848 0.439938 ] [ 0 0.946985 0.75 ] [ 0 0.053015 0.25 ] [ 0.5 0.446985 0.75 ] [ 0.5 0.553015 0.25 ] [ 0.5 0.957688 0.25 ] [ 0.5 0.042312 0.75 ] [ 0.5 0.979365 0.904509 ] [ 0.5 0.020635 0.095491 ] [ 0.5 0.020635 0.404509 ] [ 0.5 0.979365 0.595491 ] [ 0.5 0.868205 0.849224 ] [ 0.5 0.131795 0.150776 ] [ 0.5 0.773005 0.966273 ] [ 0.5 0.226995 0.033727 ] [ 0.5 0.226995 0.466273 ] [ 0.5 0.773005 0.533727 ] [ 0.5 0.868205 0.650776 ] [ 0.5 0.131795 0.349224 ] [ 0 0.457688 0.25 ] [ 0 0.542312 0.75 ] [ 0 0.479365 0.904509 ] [ 0 0.520635 0.095491 ] [ 0 0.520635 0.404509 ] [ 0 0.479365 0.595491 ] [ 0 0.368205 0.849224 ] [ 0 0.631795 0.150776 ] [ 0 0.273005 0.966273 ] [ 0 0.726995 0.033727 ] [ 0 0.726995 0.466273 ] [ 0 0.273005 0.533727 ] [ 0 0.368205 0.650776 ] [ 0 0.631795 0.349224 ] ] } "species" { "source-value" [ "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Re" "Re" "Re" "Re" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.54412462 "source-unit" "angstrom" } "b" { "source-value" 15.8305253 "source-unit" "angstrom" } "c" { "source-value" 9.37083055 "source-unit" "angstrom" } }