{ "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 0.777923 0.75 ] [ 0.5 0.222077 0.25 ] [ 0 0.277923 0.75 ] [ 0 0.722077 0.25 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.5 0.915209 0.25 ] [ 0.5 0.084791 0.75 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0 0.415209 0.25 ] [ 0 0.584791 0.75 ] [ 0.763369 0.894946 0.044754 ] [ 0.763369 0.105054 0.955246 ] [ 0.236631 0.105054 0.544754 ] [ 0.236631 0.894946 0.455246 ] [ 0.236631 0.105054 0.955246 ] [ 0.236631 0.894946 0.044754 ] [ 0 0.951584 0.75 ] [ 0 0.048416 0.25 ] [ 0.5 0.225911 0.75 ] [ 0.5 0.774089 0.25 ] [ 0.763369 0.105054 0.544754 ] [ 0.763369 0.894946 0.455246 ] [ 0.263369 0.394946 0.044754 ] [ 0.263369 0.605054 0.955246 ] [ 0.736631 0.605054 0.544754 ] [ 0.736631 0.394946 0.455246 ] [ 0.736631 0.605054 0.955246 ] [ 0.736631 0.394946 0.044754 ] [ 0.5 0.451584 0.75 ] [ 0.5 0.548416 0.25 ] [ 0 0.725911 0.75 ] [ 0 0.274089 0.25 ] [ 0.263369 0.605054 0.544754 ] [ 0.263369 0.394946 0.455246 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 5.66291862 "source-unit" "angstrom" } "b" { "source-value" 13.1322981 "source-unit" "angstrom" } "c" { "source-value" 7.46171565 "source-unit" "angstrom" } }