{ "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 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.246966 0.25 ] [ 0.5 0.753034 0.75 ] [ 0 0.746966 0.25 ] [ 0 0.253034 0.75 ] [ 0.5 0.869313 0.434877 ] [ 0.5 0.869313 0.065123 ] [ 0 0.915782 0.75 ] [ 0.5 0.130687 0.934878 ] [ 0.5 0.130687 0.565122 ] [ 0 0.084218 0.25 ] [ 0 0.369313 0.434877 ] [ 0 0.369313 0.065123 ] [ 0.5 0.415782 0.75 ] [ 0 0.630687 0.934878 ] [ 0 0.630687 0.565122 ] [ 0.5 0.584218 0.25 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Fe" "Fe" "Fe" "Fe" "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" 2.92056583 "source-unit" "angstrom" } "b" { "source-value" 9.58880586 "source-unit" "angstrom" } "c" { "source-value" 7.25684489 "source-unit" "angstrom" } }