{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0.806685 0.25 0.981316 ] [ 0.457182 0.25 0.882523 ] [ 0.840914 0.75 0.780508 ] [ 0.179796 0.75 0.724834 ] [ 0.510742 0.25 0.600972 ] [ 0.865918 0.25 0.564173 ] [ 0.134082 0.75 0.435827 ] [ 0.489258 0.75 0.399028 ] [ 0.820204 0.25 0.275166 ] [ 0.159086 0.25 0.219492 ] [ 0.542818 0.75 0.117477 ] [ 0.193315 0.75 0.018684 ] [ 0.614849 0.75 0.966837 ] [ 0.269799 0.75 0.874881 ] [ 0.949966 0.75 0.924086 ] [ 0.689936 0.25 0.824157 ] [ 0.360271 0.25 0.715426 ] [ 0.992273 0.25 0.733958 ] [ 0.053076 0.75 0.578063 ] [ 0.714523 0.75 0.632684 ] [ 0.368045 0.75 0.528271 ] [ 0.631955 0.25 0.471729 ] [ 0.285477 0.25 0.367316 ] [ 0.946924 0.25 0.421937 ] [ 0.007727 0.75 0.266042 ] [ 0.639729 0.75 0.284574 ] [ 0.310064 0.75 0.175843 ] [ 0.050034 0.25 0.075914 ] [ 0.730201 0.25 0.125119 ] [ 0.385151 0.25 0.033163 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "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" 7.66365959 "source-unit" "angstrom" } "b" { "source-value" 3.0036907 "source-unit" "angstrom" } "c" { "source-value" 13.33235886 "source-unit" "angstrom" } "beta" { "source-value" 98.9621045 "source-unit" "degree" } }