{ "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" [ [ 0.5 0.754682 0.25 ] [ 0.5 0.245318 0.75 ] [ 0 0.254682 0.25 ] [ 0 0.745318 0.75 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.034552 0.25 ] [ 0.5 0.965448 0.75 ] [ 0 0.534552 0.25 ] [ 0 0.465448 0.75 ] [ 0.5 0.880624 0.551186 ] [ 0.5 0.119376 0.448814 ] [ 0.5 0.119376 0.051186 ] [ 0 0.063108 0.75 ] [ 0 0.936892 0.25 ] [ 0.5 0.880624 0.948814 ] [ 0 0.380624 0.551186 ] [ 0 0.619376 0.448814 ] [ 0 0.619376 0.051186 ] [ 0.5 0.563108 0.75 ] [ 0.5 0.436892 0.25 ] [ 0 0.380624 0.948814 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "Hf" "Hf" "Hf" "Hf" "Cu" "Cu" "Cu" "Cu" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.73226406 "source-unit" "angstrom" } "b" { "source-value" 14.30218546 "source-unit" "angstrom" } "c" { "source-value" 9.76200861 "source-unit" "angstrom" } }