{ "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" [ [ 0.287077 0.210932 0.25 ] [ 0.712923 0.789068 0.75 ] [ 0.287077 0.789068 0.25 ] [ 0.712923 0.210932 0.75 ] [ 0.787077 0.710932 0.25 ] [ 0.212923 0.289068 0.75 ] [ 0.787077 0.289068 0.25 ] [ 0.212923 0.710932 0.75 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.608401 0 0.148075 ] [ 0.391599 0 0.648075 ] [ 0.391599 0 0.851925 ] [ 0.608401 0 0.351925 ] [ 0.108401 0.5 0.148075 ] [ 0.891599 0.5 0.648075 ] [ 0.891599 0.5 0.851925 ] [ 0.108401 0.5 0.351925 ] [ 0.533291 0 0.25 ] [ 0.466709 0 0.75 ] [ 0.033291 0.5 0.25 ] [ 0.966709 0.5 0.75 ] [ 0.994854 0 0.75 ] [ 0.005146 0 0.25 ] [ 0 0.19142 0 ] [ 0 0.80858 0.5 ] [ 0 0.80858 0 ] [ 0 0.19142 0.5 ] [ 0.776285 0 0.002286 ] [ 0.223715 0 0.502286 ] [ 0.223715 0 0.997714 ] [ 0.776285 0 0.497714 ] [ 0.494854 0.5 0.75 ] [ 0.505146 0.5 0.25 ] [ 0.5 0.69142 0 ] [ 0.5 0.30858 0.5 ] [ 0.5 0.30858 0 ] [ 0.5 0.69142 0.5 ] [ 0.276285 0.5 0.002286 ] [ 0.723715 0.5 0.502286 ] [ 0.723715 0.5 0.997714 ] [ 0.276285 0.5 0.497714 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "Al" "Al" "Al" "Al" "H" "H" "H" "H" "H" "H" "H" "H" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.10601764806 "source-unit" "angstrom" } "b" { "source-value" 9.42444799115 "source-unit" "angstrom" } "c" { "source-value" 7.60903589 "source-unit" "angstrom" } }