{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0 0.187771 0 ] [ 0 0.812229 0 ] [ 0.5 0.687771 0 ] [ 0.5 0.312229 0 ] [ 0.5 0.66851 0.5 ] [ 0 0.83149 0.5 ] [ 0.688502 0.5 0.745952 ] [ 0.311498 0.5 0.254048 ] [ 0 0.16851 0.5 ] [ 0.5 0.33149 0.5 ] [ 0.188502 0 0.745952 ] [ 0.811498 0 0.254048 ] [ 0.920698 0.671454 0.756201 ] [ 0.079302 0.671454 0.243799 ] [ 0.079302 0.328546 0.243799 ] [ 0.920698 0.328546 0.756201 ] [ 0.75441 0.826777 0.837919 ] [ 0.24559 0.826777 0.162081 ] [ 0.930732 0 0.781267 ] [ 0.069268 0 0.218733 ] [ 0.75441 0.173223 0.837919 ] [ 0.24559 0.173223 0.162081 ] [ 0.420698 0.171454 0.756201 ] [ 0.579302 0.171454 0.243799 ] [ 0.579302 0.828546 0.243799 ] [ 0.420698 0.828546 0.756201 ] [ 0.25441 0.326777 0.837919 ] [ 0.74559 0.326777 0.162081 ] [ 0.430732 0.5 0.781267 ] [ 0.569268 0.5 0.218733 ] [ 0.25441 0.673223 0.837919 ] [ 0.74559 0.673223 0.162081 ] ] } "species" { "source-value" [ "Zr" "Zr" "Zr" "Zr" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 15.4040880856 "source-unit" "angstrom" } "b" { "source-value" 11.4361575753 "source-unit" "angstrom" } "c" { "source-value" 11.2530758862 "source-unit" "angstrom" } "beta" { "source-value" 140.040486541 "source-unit" "degree" } }