{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnb" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.894252 0.393104 ] [ 0.25 0.605748 0.893104 ] [ 0.25 0.105748 0.606896 ] [ 0.75 0.394252 0.106896 ] [ 0.75 0.221656 0.329843 ] [ 0.25 0.278344 0.829843 ] [ 0.25 0.778344 0.670157 ] [ 0.75 0.721656 0.170157 ] [ 0.75 0.49447 0.612253 ] [ 0.25 0.00553 0.112253 ] [ 0.75 0.99447 0.887747 ] [ 0.25 0.50553 0.387747 ] [ 0.75 0.616213 0.31356 ] [ 0.75 0.378796 0.904914 ] [ 0.25 0.608293 0.541435 ] [ 0.25 0.121204 0.404914 ] [ 0.25 0.354356 0.267066 ] [ 0.75 0.645644 0.732934 ] [ 0.75 0.116213 0.18644 ] [ 0.25 0.883787 0.81356 ] [ 0.75 0.891707 0.041435 ] [ 0.25 0.383787 0.68644 ] [ 0.25 0.108293 0.958565 ] [ 0.25 0.621204 0.095086 ] [ 0.75 0.391707 0.458565 ] [ 0.25 0.854356 0.232934 ] [ 0.75 0.878796 0.595086 ] [ 0.75 0.145644 0.767066 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "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" 2.9499465 "source-unit" "angstrom" } "b" { "source-value" 9.12496003 "source-unit" "angstrom" } "c" { "source-value" 11.22757649 "source-unit" "angstrom" } }