{ "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" [ [ 0.184449 0.405942 0.156263 ] [ 0.815551 0.405942 0.343737 ] [ 0.815551 0.594058 0.843737 ] [ 0.184449 0.594058 0.656263 ] [ 0.684449 0.905942 0.156263 ] [ 0.315551 0.905942 0.343737 ] [ 0.315551 0.094058 0.843737 ] [ 0.684449 0.094058 0.656263 ] [ 0.892486 0.922678 0.481009 ] [ 0.107514 0.922678 0.018991 ] [ 0.107514 0.077322 0.518991 ] [ 0.892486 0.077322 0.981009 ] [ 0 0.299398 0.75 ] [ 0 0.700602 0.25 ] [ 0.392486 0.422678 0.481009 ] [ 0.607514 0.422678 0.018991 ] [ 0.607514 0.577322 0.518991 ] [ 0.392486 0.577322 0.981009 ] [ 0.5 0.799398 0.75 ] [ 0.5 0.200602 0.25 ] [ 0.796185 0.947987 0.919686 ] [ 0.203815 0.947987 0.580314 ] [ 0.203815 0.052013 0.080314 ] [ 0.796185 0.052013 0.419686 ] [ 0.975045 0.91132 0.0905 ] [ 0.024955 0.91132 0.4095 ] [ 0.024955 0.08868 0.9095 ] [ 0.975045 0.08868 0.5905 ] [ 0.863225 0.807944 0.62859 ] [ 0.136775 0.807944 0.87141 ] [ 0.136775 0.192056 0.37141 ] [ 0.863225 0.192056 0.12859 ] [ 0.119844 0.240044 0.676981 ] [ 0.880156 0.240044 0.823019 ] [ 0.880156 0.759956 0.323019 ] [ 0.119844 0.759956 0.176981 ] [ 0.055263 0.433137 0.885841 ] [ 0.944737 0.433137 0.614159 ] [ 0.944737 0.566863 0.114159 ] [ 0.055263 0.566863 0.385841 ] [ 0.296185 0.447987 0.919686 ] [ 0.703815 0.447987 0.580314 ] [ 0.703815 0.552013 0.080314 ] [ 0.296185 0.552013 0.419686 ] [ 0.475045 0.41132 0.0905 ] [ 0.524955 0.41132 0.4095 ] [ 0.524955 0.58868 0.9095 ] [ 0.475045 0.58868 0.5905 ] [ 0.363225 0.307944 0.62859 ] [ 0.636775 0.307944 0.87141 ] [ 0.636775 0.692056 0.37141 ] [ 0.363225 0.692056 0.12859 ] [ 0.619844 0.740044 0.676981 ] [ 0.380156 0.740044 0.823019 ] [ 0.380156 0.259956 0.323019 ] [ 0.619844 0.259956 0.176981 ] [ 0.555263 0.933137 0.885841 ] [ 0.444737 0.933137 0.614159 ] [ 0.444737 0.066863 0.114159 ] [ 0.555263 0.066863 0.385841 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 14.3716576398 "source-unit" "angstrom" } "b" { "source-value" 8.11223559 "source-unit" "angstrom" } "c" { "source-value" 9.11637641502 "source-unit" "angstrom" } "beta" { "source-value" 98.7681350342 "source-unit" "degree" } }