{ "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" [ [ 0.987866 0.5 0.329765 ] [ 0.012134 0.5 0.670235 ] [ 0.624594 0.5 0.61299 ] [ 0.375406 0.5 0.38701 ] [ 0 0 0 ] [ 0.487866 0 0.329765 ] [ 0.512134 0 0.670235 ] [ 0.124594 0 0.61299 ] [ 0.875406 0 0.38701 ] [ 0.5 0.5 0 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.207572 0 0.235841 ] [ 0.792428 0 0.764159 ] [ 0.838662 0 0.168847 ] [ 0.161338 0 0.831153 ] [ 0.867202 0 0.564765 ] [ 0.132798 0 0.435235 ] [ 0.027724 0.5 0.898647 ] [ 0.972276 0.5 0.101353 ] [ 0.707572 0.5 0.235841 ] [ 0.292428 0.5 0.764159 ] [ 0.338662 0.5 0.168847 ] [ 0.661338 0.5 0.831153 ] [ 0.367202 0.5 0.564765 ] [ 0.632798 0.5 0.435235 ] [ 0.527724 0 0.898647 ] [ 0.472276 0 0.101353 ] ] } "species" { "source-value" [ "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "C" "C" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 18.2041865829 "source-unit" "angstrom" } "b" { "source-value" 3.54457443266 "source-unit" "angstrom" } "c" { "source-value" 13.9939360464 "source-unit" "angstrom" } "beta" { "source-value" 137.916752272 "source-unit" "degree" } }