{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.11898 0.46758 0.980127 ] [ 0.455915 0.190034 0.706902 ] [ 0.544085 0.690034 0.293098 ] [ 0.88102 0.96758 0.019873 ] [ 0.700433 0.133179 0.92059 ] [ 0.314909 0.368828 0.772319 ] [ 0.685091 0.868828 0.227681 ] [ 0.299567 0.633179 0.07941 ] [ 0.196855 0.054532 0.728626 ] [ 0.828239 0.494792 0.807649 ] [ 0.870559 0.830852 0.790245 ] [ 0.607245 0.190651 0.431916 ] [ 0.392755 0.690651 0.568084 ] [ 0.129441 0.330852 0.209755 ] [ 0.171761 0.994792 0.192351 ] [ 0.803145 0.554532 0.271374 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "O" "O" "O" "O" "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" 5.22731847 "source-unit" "angstrom" } "b" { "source-value" 8.93589996 "source-unit" "angstrom" } "c" { "source-value" 5.70402048 "source-unit" "angstrom" } "beta" { "source-value" 91.98868228 "source-unit" "degree" } }