{ "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 0.108435 0.25 ] [ 0.5 0.891565 0.75 ] [ 0 0.608435 0.25 ] [ 0 0.391565 0.75 ] [ 0 0.134134 0.937802 ] [ 0 0.865866 0.062198 ] [ 0 0.865866 0.437802 ] [ 0 0.134134 0.562198 ] [ 0.5 0.634134 0.937802 ] [ 0.5 0.365866 0.062198 ] [ 0.5 0.365866 0.437802 ] [ 0.5 0.634134 0.562198 ] [ 0.5 0.837055 0.25 ] [ 0.5 0.162945 0.75 ] [ 0 0.337055 0.25 ] [ 0 0.662945 0.75 ] [ 0 0.237877 0.387986 ] [ 0 0.762123 0.612014 ] [ 0.5 0 0 ] [ 0.5 0 0.5 ] [ 0 0.237877 0.112014 ] [ 0 0.762123 0.887986 ] [ 0 0.070552 0.75 ] [ 0 0.929448 0.25 ] [ 0.5 0.737877 0.387986 ] [ 0.5 0.262123 0.612014 ] [ 0 0.5 0 ] [ 0 0.5 0.5 ] [ 0.5 0.737877 0.112014 ] [ 0.5 0.262123 0.887986 ] [ 0.5 0.570552 0.75 ] [ 0.5 0.429448 0.25 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "Gd" "Gd" "Gd" "Gd" "Gd" "Gd" "Gd" "Gd" "Cu" "Cu" "Cu" "Cu" "S" "S" "S" "S" "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" 3.99918545 "source-unit" "angstrom" } "b" { "source-value" 13.6686704 "source-unit" "angstrom" } "c" { "source-value" 13.81212681 "source-unit" "angstrom" } }