{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Immm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0 ] [ 0.5 0.5 0.182315 ] [ 0.5 0.5 0.817685 ] [ 0 0 0.5 ] [ 0 0 0.682315 ] [ 0 0 0.317685 ] [ 0 0 0.907393 ] [ 0 0 0.092607 ] [ 0.5 0.5 0.407393 ] [ 0.5 0.5 0.592607 ] [ 0 0 0 ] [ 0 0.5 0.898713 ] [ 0 0.5 0.101287 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0.398713 ] [ 0.5 0 0.601287 ] [ 0.5 0 0.102722 ] [ 0 0 0.795008 ] [ 0 0 0.204992 ] [ 0.5 0 0.897278 ] [ 0 0.5 0.602722 ] [ 0.5 0.5 0.295008 ] [ 0.5 0.5 0.704992 ] [ 0 0.5 0.397278 ] ] } "species" { "source-value" [ "La" "La" "La" "La" "La" "La" "Ti" "Ti" "Ti" "Ti" "N" "N" "N" "N" "N" "N" "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" 3.9048985 "source-unit" "angstrom" } "b" { "source-value" 4.00753954 "source-unit" "angstrom" } "c" { "source-value" 20.72867944 "source-unit" "angstrom" } }