{ "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 0.755343 0.25 ] [ 0.5 0.244657 0.75 ] [ 0 0.255343 0.25 ] [ 0 0.744657 0.75 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.045115 0.25 ] [ 0.5 0.954885 0.75 ] [ 0 0.545115 0.25 ] [ 0 0.454885 0.75 ] [ 0 0.939426 0.25 ] [ 0 0.060574 0.75 ] [ 0.5 0.882124 0.540684 ] [ 0.5 0.882124 0.959316 ] [ 0.5 0.117876 0.040684 ] [ 0.5 0.117876 0.459316 ] [ 0.5 0.439426 0.25 ] [ 0.5 0.560574 0.75 ] [ 0 0.382124 0.540684 ] [ 0 0.382124 0.959316 ] [ 0 0.617876 0.040684 ] [ 0 0.617876 0.459316 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Y" "Y" "Y" "Y" "Hg" "Hg" "Hg" "Hg" "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" 4.30828363 "source-unit" "angstrom" } "b" { "source-value" 16.4127088 "source-unit" "angstrom" } "c" { "source-value" 11.18974595 "source-unit" "angstrom" } }