{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.398624 0.339268 0.410652 ] [ 0.25 0.64288 0.25 ] [ 0.885324 0.183761 0.412036 ] [ 0.75 0.842792 0.25 ] [ 0.898624 0.660732 0.910652 ] [ 0.25 0.157208 0.75 ] [ 0.385324 0.816239 0.912036 ] [ 0.101376 0.339268 0.089348 ] [ 0.75 0.35712 0.75 ] [ 0.601376 0.660732 0.589348 ] [ 0.114676 0.816239 0.587964 ] [ 0.614676 0.183761 0.087964 ] [ 0.25 0.493973 0.75 ] [ 0.75 0.506027 0.25 ] [ 0.75 0.956665 0.75 ] [ 0.25 0.043335 0.25 ] [ 0.5 0 0.5 ] [ 0 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.750177 0.427641 0.01317 ] [ 0.473584 0.947364 0.69034 ] [ 0.526416 0.052636 0.30966 ] [ 0.544079 0.580014 0.833543 ] [ 0.090231 0.339973 0.590942 ] [ 0.909769 0.660027 0.409058 ] [ 0.250177 0.572359 0.51317 ] [ 0.044079 0.419986 0.333543 ] [ 0.749823 0.427641 0.48683 ] [ 0.455921 0.419986 0.166457 ] [ 0.026416 0.947364 0.80966 ] [ 0.973584 0.052636 0.19034 ] [ 0.955921 0.580014 0.666457 ] [ 0.590231 0.660027 0.090942 ] [ 0.409769 0.339973 0.909058 ] [ 0.249823 0.572359 0.98683 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "Na" "Na" "Au" "Au" "Au" "Au" "I" "I" "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" 7.17724525754 "source-unit" "angstrom" } "b" { "source-value" 9.97793412 "source-unit" "angstrom" } "c" { "source-value" 10.2151955077 "source-unit" "angstrom" } "beta" { "source-value" 93.254185992 "source-unit" "degree" } }