{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnma" } "basis-atom-coordinates" { "source-value" [ [ 0.90199 0.75 0.771971 ] [ 0.59801 0.75 0.271971 ] [ 0.09801 0.25 0.228029 ] [ 0.40199 0.25 0.728029 ] [ 0.462767 0.878858 0.889373 ] [ 0.037233 0.621142 0.389373 ] [ 0.537233 0.378858 0.110627 ] [ 0.962767 0.121142 0.610627 ] [ 0.537233 0.121142 0.110627 ] [ 0.962767 0.378858 0.610627 ] [ 0.462767 0.621142 0.889373 ] [ 0.037233 0.878858 0.389373 ] [ 0.989786 0.25 0.907223 ] [ 0.510214 0.25 0.407223 ] [ 0.010214 0.75 0.092777 ] [ 0.489786 0.75 0.592777 ] [ 0.179094 0.75 0.635068 ] [ 0.320906 0.75 0.135068 ] [ 0.820906 0.25 0.364932 ] [ 0.679094 0.25 0.864932 ] [ 0.142596 0.467924 0.841283 ] [ 0.357404 0.032076 0.341283 ] [ 0.857404 0.967924 0.158717 ] [ 0.642596 0.532076 0.658717 ] [ 0.857404 0.532076 0.158717 ] [ 0.642596 0.967924 0.658717 ] [ 0.142596 0.032076 0.841283 ] [ 0.357404 0.467924 0.341283 ] [ 0.579338 0.75 0.897701 ] [ 0.920662 0.75 0.397701 ] [ 0.420662 0.25 0.102299 ] [ 0.079338 0.25 0.602299 ] ] } "species" { "source-value" [ "Cd" "Cd" "Cd" "Cd" "H" "H" "H" "H" "H" "H" "H" "H" "Se" "Se" "Se" "Se" "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" 5.11912787 "source-unit" "angstrom" } "b" { "source-value" 6.04475729 "source-unit" "angstrom" } "c" { "source-value" 13.43150145 "source-unit" "angstrom" } }