{ "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 0.755065 0.25 ] [ 0.5 0.244935 0.75 ] [ 0 0.255065 0.25 ] [ 0 0.744935 0.75 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0.963347 0.75 ] [ 0.5 0.036653 0.25 ] [ 0 0.463347 0.75 ] [ 0 0.536653 0.25 ] [ 0.5 0.880535 0.554196 ] [ 0.5 0.119465 0.445804 ] [ 0.5 0.119465 0.054196 ] [ 0 0.061883 0.75 ] [ 0 0.938117 0.25 ] [ 0.5 0.880535 0.945804 ] [ 0 0.380535 0.554196 ] [ 0 0.619465 0.445804 ] [ 0 0.619465 0.054196 ] [ 0.5 0.561883 0.75 ] [ 0.5 0.438117 0.25 ] [ 0 0.380535 0.945804 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Pr" "Pr" "Pr" "Pr" "Cd" "Cd" "Cd" "Cd" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.43429804 "source-unit" "angstrom" } "b" { "source-value" 16.38237934 "source-unit" "angstrom" } "c" { "source-value" 11.55323887 "source-unit" "angstrom" } }