{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.030786 0 0.816048 ] [ 0.863674 0.5 0.512811 ] [ 0.192016 0.5 0.136335 ] [ 0.969214 0 0.183952 ] [ 0.136326 0.5 0.487189 ] [ 0.807984 0.5 0.863665 ] [ 0.530786 0.5 0.816048 ] [ 0.363674 0 0.512811 ] [ 0.692016 0 0.136335 ] [ 0.469214 0.5 0.183952 ] [ 0.636326 0 0.487189 ] [ 0.307984 0 0.863665 ] [ 0.826274 0 0.035088 ] [ 0.173726 0 0.964912 ] [ 0.789954 0 0.378845 ] [ 0.125551 0 0.279439 ] [ 0 0.5 0 ] [ 0.210046 0 0.621155 ] [ 0.034153 0.5 0.659022 ] [ 0.874449 0 0.720561 ] [ 0.965847 0.5 0.340978 ] [ 0.326274 0.5 0.035088 ] [ 0.673726 0.5 0.964912 ] [ 0.289954 0.5 0.378845 ] [ 0.625551 0.5 0.279439 ] [ 0.5 0 0 ] [ 0.710046 0.5 0.621155 ] [ 0.534153 0 0.659022 ] [ 0.374449 0.5 0.720561 ] [ 0.465847 0 0.340978 ] ] } "species" { "source-value" [ "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "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" 13.3934918182 "source-unit" "angstrom" } "b" { "source-value" 3.21431456 "source-unit" "angstrom" } "c" { "source-value" 8.05094014387 "source-unit" "angstrom" } "beta" { "source-value" 100.659789498 "source-unit" "degree" } }