{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cccm" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.25 0 ] [ 0.75 0.75 0.5 ] [ 0 0 0.25 ] [ 0 0 0.75 ] [ 0.25 0.75 0 ] [ 0.25 0.25 0.5 ] [ 0.5 0.5 0.25 ] [ 0.5 0.5 0.75 ] [ 0.649688 0 0.25 ] [ 0.350312 0 0.25 ] [ 0.649688 0 0.75 ] [ 0.350312 0 0.75 ] [ 0.149688 0.5 0.25 ] [ 0.850312 0.5 0.25 ] [ 0.149688 0.5 0.75 ] [ 0.850312 0.5 0.75 ] [ 0.10468 0.732103 0.5 ] [ 0.10468 0.267897 0 ] [ 0.89532 0.267897 0.5 ] [ 0.89532 0.732103 0 ] [ 0.60468 0.232103 0.5 ] [ 0.60468 0.767897 0 ] [ 0.39532 0.767897 0.5 ] [ 0.39532 0.232103 0 ] [ 0 0.303737 0.75 ] [ 0.778066 0.086258 0.5 ] [ 0 0.303737 0.25 ] [ 0 0.696263 0.25 ] [ 0.221934 0.913742 0.5 ] [ 0.778066 0.913742 0 ] [ 0.221934 0.086258 0 ] [ 0 0.696263 0.75 ] [ 0.5 0.803737 0.75 ] [ 0.278066 0.586258 0.5 ] [ 0.5 0.803737 0.25 ] [ 0.5 0.196263 0.25 ] [ 0.721934 0.413742 0.5 ] [ 0.278066 0.413742 0 ] [ 0.721934 0.586258 0 ] [ 0.5 0.196263 0.75 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "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" 9.55567124645 "source-unit" "angstrom" } "b" { "source-value" 9.78204544775 "source-unit" "angstrom" } "c" { "source-value" 7.09587745 "source-unit" "angstrom" } }