{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.1636 0.5 ] [ 0 0.1636 0 ] [ 0.712751 0.847231 0.25 ] [ 0.287249 0.847231 0.75 ] [ 0.287249 0.152769 0.75 ] [ 0.712751 0.152769 0.25 ] [ 0 0.8364 0 ] [ 0 0.8364 0.5 ] [ 0.5 0.6636 0.5 ] [ 0.5 0.6636 0 ] [ 0.212751 0.347231 0.25 ] [ 0.787249 0.347231 0.75 ] [ 0.787249 0.652769 0.75 ] [ 0.212751 0.652769 0.25 ] [ 0.5 0.3364 0 ] [ 0.5 0.3364 0.5 ] [ 0.669173 0 0.75 ] [ 0.330827 0 0.25 ] [ 0.169173 0.5 0.75 ] [ 0.830827 0.5 0.25 ] [ 0.942446 0.322295 0.25 ] [ 0.057554 0.322295 0.75 ] [ 0.79196 0 0.974182 ] [ 0.20804 0 0.474182 ] [ 0.20804 0 0.025818 ] [ 0.79196 0 0.525818 ] [ 0.057554 0.677705 0.75 ] [ 0.942446 0.677705 0.25 ] [ 0.442446 0.822295 0.25 ] [ 0.557554 0.822295 0.75 ] [ 0.29196 0.5 0.974182 ] [ 0.70804 0.5 0.474182 ] [ 0.70804 0.5 0.025818 ] [ 0.29196 0.5 0.525818 ] [ 0.557554 0.177705 0.75 ] [ 0.442446 0.177705 0.25 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Ti" "Ti" "Ti" "Ti" "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" 8.6862718 "source-unit" "angstrom" } "b" { "source-value" 8.81837918 "source-unit" "angstrom" } "c" { "source-value" 6.79332911 "source-unit" "angstrom" } }