{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.218651 0.579962 0.816903 ] [ 0.781349 0.579962 0.683097 ] [ 0.781349 0.420038 0.183097 ] [ 0.218651 0.420038 0.316903 ] [ 0 0.419741 0.25 ] [ 0 0.580259 0.75 ] [ 0.091098 0.891322 0.421013 ] [ 0.908902 0.891322 0.078987 ] [ 0.908902 0.108678 0.578987 ] [ 0.091098 0.108678 0.921013 ] [ 0.718651 0.079962 0.816903 ] [ 0.281349 0.079962 0.683097 ] [ 0.281349 0.920038 0.183097 ] [ 0.718651 0.920038 0.316903 ] [ 0.5 0.919741 0.25 ] [ 0.5 0.080259 0.75 ] [ 0.591098 0.391322 0.421013 ] [ 0.408902 0.391322 0.078987 ] [ 0.408902 0.608678 0.578987 ] [ 0.591098 0.608678 0.921013 ] [ 0.110155 0.293379 0.581355 ] [ 0.889845 0.293379 0.918645 ] [ 0.889845 0.706621 0.418645 ] [ 0.110155 0.706621 0.081355 ] [ 0.610155 0.793379 0.581355 ] [ 0.389845 0.793379 0.918645 ] [ 0.389845 0.206621 0.418645 ] [ 0.610155 0.206621 0.081355 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 16.8665954437 "source-unit" "angstrom" } "b" { "source-value" 6.8792501587 "source-unit" "angstrom" } "c" { "source-value" 7.83048303355 "source-unit" "angstrom" } "beta" { "source-value" 97.7242336114 "source-unit" "degree" } }