{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Imcm" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.25 0.75 ] [ 0.25 0.25 0.25 ] [ 0.25 0.75 0.25 ] [ 0.75 0.75 0.75 ] [ 0 0.5 0 ] [ 0 0 0.5 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0 ] [ 0.75 0.796856 0.029236 ] [ 0.25 0.796856 0.970764 ] [ 0.25 0.203144 0.970764 ] [ 0.75 0.203144 0.029236 ] [ 0.25 0.296856 0.529236 ] [ 0.75 0.296856 0.470764 ] [ 0.75 0.703144 0.470764 ] [ 0.25 0.703144 0.529236 ] [ 0.25 0 0.748675 ] [ 0.75 0 0.251325 ] [ 0.75 0.5 0.248675 ] [ 0.25 0.5 0.751325 ] [ 0.25 0 0.870159 ] [ 0.75 0 0.129841 ] [ 0.450972 0 0.685165 ] [ 0.549028 0 0.314835 ] [ 0.950972 0 0.314835 ] [ 0.049028 0 0.685165 ] [ 0.75 0.678947 0.974825 ] [ 0.25 0.678947 0.025175 ] [ 0.25 0.321053 0.025175 ] [ 0.75 0.321053 0.974825 ] [ 0.75 0.5 0.370159 ] [ 0.25 0.5 0.629841 ] [ 0.950972 0.5 0.185165 ] [ 0.049028 0.5 0.814835 ] [ 0.450972 0.5 0.814835 ] [ 0.549028 0.5 0.185165 ] [ 0.25 0.178947 0.474825 ] [ 0.75 0.178947 0.525175 ] [ 0.75 0.821053 0.525175 ] [ 0.25 0.821053 0.474825 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Al" "Al" "Al" "Al" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "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" 5.65797796 "source-unit" "angstrom" } "b" { "source-value" 6.9283368 "source-unit" "angstrom" } "c" { "source-value" 10.42344212 "source-unit" "angstrom" } }