{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnma" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.871747 0.625108 ] [ 0.25 0.628253 0.125108 ] [ 0.75 0.371747 0.874892 ] [ 0.25 0.128253 0.374892 ] [ 0.25 0.771103 0.354063 ] [ 0.75 0.728897 0.854063 ] [ 0.25 0.271103 0.145937 ] [ 0.75 0.228897 0.645937 ] [ 0.75 0.993674 0.131249 ] [ 0.25 0.506326 0.631249 ] [ 0.75 0.493674 0.368751 ] [ 0.25 0.006326 0.868751 ] [ 0.75 0.896886 0.958655 ] [ 0.75 0.846171 0.441208 ] [ 0.25 0.896797 0.21547 ] [ 0.25 0.840182 0.752349 ] [ 0.75 0.659818 0.252349 ] [ 0.75 0.603203 0.71547 ] [ 0.25 0.653829 0.941208 ] [ 0.25 0.603114 0.458655 ] [ 0.75 0.396886 0.541345 ] [ 0.75 0.346171 0.058792 ] [ 0.25 0.396797 0.28453 ] [ 0.25 0.340182 0.747651 ] [ 0.75 0.159818 0.247651 ] [ 0.75 0.103203 0.78453 ] [ 0.25 0.153829 0.558792 ] [ 0.25 0.103114 0.041345 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Ti" "Ti" "Ti" "Ti" "Fe" "Fe" "Fe" "Fe" "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" 2.9995153 "source-unit" "angstrom" } "b" { "source-value" 9.96216182 "source-unit" "angstrom" } "c" { "source-value" 10.41519112 "source-unit" "angstrom" } }