{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.149294 0.301586 0.151403 ] [ 0.149294 0.698414 0.651403 ] [ 0.850706 0.698414 0.848597 ] [ 0.850706 0.301586 0.348597 ] [ 0.649294 0.801586 0.151403 ] [ 0.649294 0.198414 0.651403 ] [ 0.350706 0.198414 0.848597 ] [ 0.350706 0.801586 0.348597 ] [ 0.777288 0.864082 0.47332 ] [ 0.222712 0.864082 0.02668 ] [ 0.222712 0.135918 0.52668 ] [ 0.777288 0.135918 0.97332 ] [ 0.277288 0.364082 0.47332 ] [ 0.722712 0.364082 0.02668 ] [ 0.722712 0.635918 0.52668 ] [ 0.277288 0.635918 0.97332 ] [ 0 0.213245 0.75 ] [ 0 0.786755 0.25 ] [ 0.5 0.713245 0.75 ] [ 0.5 0.286755 0.25 ] ] } "species" { "source-value" [ "La" "La" "La" "La" "La" "La" "La" "La" "C" "C" "C" "C" "C" "C" "C" "C" "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" 15.0569172276 "source-unit" "angstrom" } "b" { "source-value" 4.23726140655 "source-unit" "angstrom" } "c" { "source-value" 6.77877640294 "source-unit" "angstrom" } "beta" { "source-value" 101.440640652 "source-unit" "degree" } }